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 16:41:18 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_5.pdb" ) EVALUATE: symbol $PDB.IN.FILE.1 set to "INPUTCOORDINATES:analyzed_5.pdb" (string) X-PLOR> X-PLOR>{* output coordinate file(s) *} X-PLOR>evaluate ( $pdb.out.file.1 = "OUTPUTCOORDINATES:refined_5.pdb" ) EVALUATE: symbol $PDB.OUT.FILE.1 set to "OUTPUTCOORDINATES:refined_5.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_5.pd" COOR>REMARK Structure ACCEPTED COOR>REMARK E-overall: 1636.03 COOR>REMARK E-NOE_restraints: 23.616 COOR>REMARK E-CDIH_restraints: 0.706015 COOR>REMARK E-COUP_restraints: 0 COOR>REMARK E-SANI_restraints: 0 COOR>REMARK E-VEAN_restraints: 0 COOR>REMARK RMS-NOE_restraints: 2.038161E-02 COOR>REMARK RMS-CDIH_restraints: 0.308201 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 4 15 COOR>REMARK CDIH Acceptance criterium: 5 COOR>REMARK CDIH violations > 5: 0 COOR>REMARK COUP Acceptance criterium: 1 COOR>REMARK COUP violations > 1: 0 COOR>REMARK SANI Acceptance criterium: 0 COOR>REMARK SANI violations > 0: 0 COOR>REMARK VEAN Acceptance criterium: 5 COOR>REMARK VEAN violations > 5: 0 COOR>REMARK DATE: 3-Feb-04 22:53:48 created by user: COOR>ATOM 1 HA GLU 1 2.659 -0.908 -1.275 1.00 0.00 COOR>ATOM 2 CB GLU 1 1.131 0.015 -2.451 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($dyncount)) X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR>vector show max (x) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 35.085000 X-PLOR>evaluate ($xmax = $result) X-PLOR>vector show min (x) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -1.723000 X-PLOR>evaluate ($xmin = $result) X-PLOR> X-PLOR>vector show max (y) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 28.801000 X-PLOR>evaluate ($ymax = $result) X-PLOR>vector show min (y) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -0.908000 X-PLOR>evaluate ($ymin = $result) X-PLOR> X-PLOR>vector show max (z) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 39.799000 X-PLOR>evaluate ($zmax = $result) X-PLOR>vector show min (z) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -12.764000 X-PLOR>evaluate ($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= 1682(MAXA= 36000) NBOND= 1662(MAXB= 36000) NTHETA= 2957(MAXT= 36000) NGRP= 135(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= 2330(MAXA= 36000) NBOND= 2094(MAXB= 36000) NTHETA= 3173(MAXT= 36000) NGRP= 351(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1820(MAXA= 36000) NBOND= 1754(MAXB= 36000) NTHETA= 3003(MAXT= 36000) NGRP= 181(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2468(MAXA= 36000) NBOND= 2186(MAXB= 36000) NTHETA= 3219(MAXT= 36000) NGRP= 397(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1892(MAXA= 36000) NBOND= 1802(MAXB= 36000) NTHETA= 3027(MAXT= 36000) NGRP= 205(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= 2540(MAXA= 36000) NBOND= 2234(MAXB= 36000) NTHETA= 3243(MAXT= 36000) NGRP= 421(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1892(MAXA= 36000) NBOND= 1802(MAXB= 36000) NTHETA= 3027(MAXT= 36000) NGRP= 205(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= 2540(MAXA= 36000) NBOND= 2234(MAXB= 36000) NTHETA= 3243(MAXT= 36000) NGRP= 421(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1946(MAXA= 36000) NBOND= 1838(MAXB= 36000) NTHETA= 3045(MAXT= 36000) NGRP= 223(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= 2594(MAXA= 36000) NBOND= 2270(MAXB= 36000) NTHETA= 3261(MAXT= 36000) NGRP= 439(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2006(MAXA= 36000) NBOND= 1878(MAXB= 36000) NTHETA= 3065(MAXT= 36000) NGRP= 243(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= 2654(MAXA= 36000) NBOND= 2310(MAXB= 36000) NTHETA= 3281(MAXT= 36000) NGRP= 459(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2144(MAXA= 36000) NBOND= 1970(MAXB= 36000) NTHETA= 3111(MAXT= 36000) NGRP= 289(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= 2792(MAXA= 36000) NBOND= 2402(MAXB= 36000) NTHETA= 3327(MAXT= 36000) NGRP= 505(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2225(MAXA= 36000) NBOND= 2024(MAXB= 36000) NTHETA= 3138(MAXT= 36000) NGRP= 316(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= 2873(MAXA= 36000) NBOND= 2456(MAXB= 36000) NTHETA= 3354(MAXT= 36000) NGRP= 532(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2225(MAXA= 36000) NBOND= 2024(MAXB= 36000) NTHETA= 3138(MAXT= 36000) NGRP= 316(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= 2873(MAXA= 36000) NBOND= 2456(MAXB= 36000) NTHETA= 3354(MAXT= 36000) NGRP= 532(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2225(MAXA= 36000) NBOND= 2024(MAXB= 36000) NTHETA= 3138(MAXT= 36000) NGRP= 316(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= 2873(MAXA= 36000) NBOND= 2456(MAXB= 36000) NTHETA= 3354(MAXT= 36000) NGRP= 532(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2228(MAXA= 36000) NBOND= 2026(MAXB= 36000) NTHETA= 3139(MAXT= 36000) NGRP= 317(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2876(MAXA= 36000) NBOND= 2458(MAXB= 36000) NTHETA= 3355(MAXT= 36000) NGRP= 533(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2228(MAXA= 36000) NBOND= 2026(MAXB= 36000) NTHETA= 3139(MAXT= 36000) NGRP= 317(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2876(MAXA= 36000) NBOND= 2458(MAXB= 36000) NTHETA= 3355(MAXT= 36000) NGRP= 533(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 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) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2999(MAXA= 36000) NBOND= 2540(MAXB= 36000) NTHETA= 3396(MAXT= 36000) NGRP= 574(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2555(MAXA= 36000) NBOND= 2244(MAXB= 36000) NTHETA= 3248(MAXT= 36000) NGRP= 426(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= 3203(MAXA= 36000) NBOND= 2676(MAXB= 36000) NTHETA= 3464(MAXT= 36000) NGRP= 642(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2744(MAXA= 36000) NBOND= 2370(MAXB= 36000) NTHETA= 3311(MAXT= 36000) NGRP= 489(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= 3392(MAXA= 36000) NBOND= 2802(MAXB= 36000) NTHETA= 3527(MAXT= 36000) NGRP= 705(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2801(MAXA= 36000) NBOND= 2408(MAXB= 36000) NTHETA= 3330(MAXT= 36000) NGRP= 508(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= 3449(MAXA= 36000) NBOND= 2840(MAXB= 36000) NTHETA= 3546(MAXT= 36000) NGRP= 724(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3005(MAXA= 36000) NBOND= 2544(MAXB= 36000) NTHETA= 3398(MAXT= 36000) NGRP= 576(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= 3653(MAXA= 36000) NBOND= 2976(MAXB= 36000) NTHETA= 3614(MAXT= 36000) NGRP= 792(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3137(MAXA= 36000) NBOND= 2632(MAXB= 36000) NTHETA= 3442(MAXT= 36000) NGRP= 620(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= 3785(MAXA= 36000) NBOND= 3064(MAXB= 36000) NTHETA= 3658(MAXT= 36000) NGRP= 836(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3290(MAXA= 36000) NBOND= 2734(MAXB= 36000) NTHETA= 3493(MAXT= 36000) NGRP= 671(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3938(MAXA= 36000) NBOND= 3166(MAXB= 36000) NTHETA= 3709(MAXT= 36000) NGRP= 887(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3494(MAXA= 36000) NBOND= 2870(MAXB= 36000) NTHETA= 3561(MAXT= 36000) NGRP= 739(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= 4142(MAXA= 36000) NBOND= 3302(MAXB= 36000) NTHETA= 3777(MAXT= 36000) NGRP= 955(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3515(MAXA= 36000) NBOND= 2884(MAXB= 36000) NTHETA= 3568(MAXT= 36000) NGRP= 746(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= 4163(MAXA= 36000) NBOND= 3316(MAXB= 36000) NTHETA= 3784(MAXT= 36000) NGRP= 962(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3656(MAXA= 36000) NBOND= 2978(MAXB= 36000) NTHETA= 3615(MAXT= 36000) NGRP= 793(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= 4304(MAXA= 36000) NBOND= 3410(MAXB= 36000) NTHETA= 3831(MAXT= 36000) NGRP= 1009(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3773(MAXA= 36000) NBOND= 3056(MAXB= 36000) NTHETA= 3654(MAXT= 36000) NGRP= 832(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= 4421(MAXA= 36000) NBOND= 3488(MAXB= 36000) NTHETA= 3870(MAXT= 36000) NGRP= 1048(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3794(MAXA= 36000) NBOND= 3070(MAXB= 36000) NTHETA= 3661(MAXT= 36000) NGRP= 839(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4442(MAXA= 36000) NBOND= 3502(MAXB= 36000) NTHETA= 3877(MAXT= 36000) NGRP= 1055(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3872(MAXA= 36000) NBOND= 3122(MAXB= 36000) NTHETA= 3687(MAXT= 36000) NGRP= 865(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4520(MAXA= 36000) NBOND= 3554(MAXB= 36000) NTHETA= 3903(MAXT= 36000) NGRP= 1081(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4016(MAXA= 36000) NBOND= 3218(MAXB= 36000) NTHETA= 3735(MAXT= 36000) NGRP= 913(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= 4664(MAXA= 36000) NBOND= 3650(MAXB= 36000) NTHETA= 3951(MAXT= 36000) NGRP= 1129(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4157(MAXA= 36000) NBOND= 3312(MAXB= 36000) NTHETA= 3782(MAXT= 36000) NGRP= 960(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= 4805(MAXA= 36000) NBOND= 3744(MAXB= 36000) NTHETA= 3998(MAXT= 36000) NGRP= 1176(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4157(MAXA= 36000) NBOND= 3312(MAXB= 36000) NTHETA= 3782(MAXT= 36000) NGRP= 960(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= 4805(MAXA= 36000) NBOND= 3744(MAXB= 36000) NTHETA= 3998(MAXT= 36000) NGRP= 1176(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4325(MAXA= 36000) NBOND= 3424(MAXB= 36000) NTHETA= 3838(MAXT= 36000) NGRP= 1016(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4973(MAXA= 36000) NBOND= 3856(MAXB= 36000) NTHETA= 4054(MAXT= 36000) NGRP= 1232(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4532(MAXA= 36000) NBOND= 3562(MAXB= 36000) NTHETA= 3907(MAXT= 36000) NGRP= 1085(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= 5180(MAXA= 36000) NBOND= 3994(MAXB= 36000) NTHETA= 4123(MAXT= 36000) NGRP= 1301(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4742(MAXA= 36000) NBOND= 3702(MAXB= 36000) NTHETA= 3977(MAXT= 36000) NGRP= 1155(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5390(MAXA= 36000) NBOND= 4134(MAXB= 36000) NTHETA= 4193(MAXT= 36000) NGRP= 1371(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4778(MAXA= 36000) NBOND= 3726(MAXB= 36000) NTHETA= 3989(MAXT= 36000) NGRP= 1167(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= 5426(MAXA= 36000) NBOND= 4158(MAXB= 36000) NTHETA= 4205(MAXT= 36000) NGRP= 1383(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4787(MAXA= 36000) NBOND= 3732(MAXB= 36000) NTHETA= 3992(MAXT= 36000) NGRP= 1170(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= 5435(MAXA= 36000) NBOND= 4164(MAXB= 36000) NTHETA= 4208(MAXT= 36000) NGRP= 1386(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4880(MAXA= 36000) NBOND= 3794(MAXB= 36000) NTHETA= 4023(MAXT= 36000) NGRP= 1201(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= 5528(MAXA= 36000) NBOND= 4226(MAXB= 36000) NTHETA= 4239(MAXT= 36000) NGRP= 1417(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 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= 4913(MAXA= 36000) NBOND= 3816(MAXB= 36000) NTHETA= 4034(MAXT= 36000) NGRP= 1212(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= 5561(MAXA= 36000) NBOND= 4248(MAXB= 36000) NTHETA= 4250(MAXT= 36000) NGRP= 1428(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4913(MAXA= 36000) NBOND= 3816(MAXB= 36000) NTHETA= 4034(MAXT= 36000) NGRP= 1212(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= 5561(MAXA= 36000) NBOND= 4248(MAXB= 36000) NTHETA= 4250(MAXT= 36000) NGRP= 1428(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4913(MAXA= 36000) NBOND= 3816(MAXB= 36000) NTHETA= 4034(MAXT= 36000) NGRP= 1212(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= 5561(MAXA= 36000) NBOND= 4248(MAXB= 36000) NTHETA= 4250(MAXT= 36000) NGRP= 1428(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4913(MAXA= 36000) NBOND= 3816(MAXB= 36000) NTHETA= 4034(MAXT= 36000) NGRP= 1212(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= 5561(MAXA= 36000) NBOND= 4248(MAXB= 36000) NTHETA= 4250(MAXT= 36000) NGRP= 1428(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4913(MAXA= 36000) NBOND= 3816(MAXB= 36000) NTHETA= 4034(MAXT= 36000) NGRP= 1212(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= 5561(MAXA= 36000) NBOND= 4248(MAXB= 36000) NTHETA= 4250(MAXT= 36000) NGRP= 1428(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4913(MAXA= 36000) NBOND= 3816(MAXB= 36000) NTHETA= 4034(MAXT= 36000) NGRP= 1212(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= 5561(MAXA= 36000) NBOND= 4248(MAXB= 36000) NTHETA= 4250(MAXT= 36000) NGRP= 1428(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4913(MAXA= 36000) NBOND= 3816(MAXB= 36000) NTHETA= 4034(MAXT= 36000) NGRP= 1212(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= 5561(MAXA= 36000) NBOND= 4248(MAXB= 36000) NTHETA= 4250(MAXT= 36000) NGRP= 1428(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4913(MAXA= 36000) NBOND= 3816(MAXB= 36000) NTHETA= 4034(MAXT= 36000) NGRP= 1212(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= 5561(MAXA= 36000) NBOND= 4248(MAXB= 36000) NTHETA= 4250(MAXT= 36000) NGRP= 1428(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4913(MAXA= 36000) NBOND= 3816(MAXB= 36000) NTHETA= 4034(MAXT= 36000) NGRP= 1212(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= 5561(MAXA= 36000) NBOND= 4248(MAXB= 36000) NTHETA= 4250(MAXT= 36000) NGRP= 1428(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4913(MAXA= 36000) NBOND= 3816(MAXB= 36000) NTHETA= 4034(MAXT= 36000) NGRP= 1212(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= 5561(MAXA= 36000) NBOND= 4248(MAXB= 36000) NTHETA= 4250(MAXT= 36000) NGRP= 1428(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4913(MAXA= 36000) NBOND= 3816(MAXB= 36000) NTHETA= 4034(MAXT= 36000) NGRP= 1212(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= 5561(MAXA= 36000) NBOND= 4248(MAXB= 36000) NTHETA= 4250(MAXT= 36000) NGRP= 1428(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4913(MAXA= 36000) NBOND= 3816(MAXB= 36000) NTHETA= 4034(MAXT= 36000) NGRP= 1212(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= 5561(MAXA= 36000) NBOND= 4248(MAXB= 36000) NTHETA= 4250(MAXT= 36000) NGRP= 1428(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4913(MAXA= 36000) NBOND= 3816(MAXB= 36000) NTHETA= 4034(MAXT= 36000) NGRP= 1212(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= 4913(MAXA= 36000) NBOND= 3816(MAXB= 36000) NTHETA= 4034(MAXT= 36000) NGRP= 1212(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 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 2 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 2 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 2 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 3 atoms have been selected out of 4913 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 4913 SELRPN: 3 atoms have been selected out of 4913 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 4913 SELRPN: 3 atoms have been selected out of 4913 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 4913 SELRPN: 3 atoms have been selected out of 4913 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 4913 SELRPN: 3 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 3 atoms have been selected out of 4913 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 4913 SELRPN: 3 atoms have been selected out of 4913 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 4913 SELRPN: 3 atoms have been selected out of 4913 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 4913 SELRPN: 3 atoms have been selected out of 4913 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 4913 SELRPN: 3 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 3 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 3 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 3 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 3 atoms have been selected out of 4913 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 4913 SELRPN: 3 atoms have been selected out of 4913 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 4913 SELRPN: 3 atoms have been selected out of 4913 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 4913 SELRPN: 3 atoms have been selected out of 4913 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 4913 SELRPN: 3 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 3 atoms have been selected out of 4913 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 4913 SELRPN: 3 atoms have been selected out of 4913 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 4913 SELRPN: 3 atoms have been selected out of 4913 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 4913 SELRPN: 3 atoms have been selected out of 4913 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 4913 SELRPN: 3 atoms have been selected out of 4913 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 4913 SELRPN: 3 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 3 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 3 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 3 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 3 atoms have been selected out of 4913 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 4913 SELRPN: 2 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 3 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 3 atoms have been selected out of 4913 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 4913 SELRPN: 2 atoms have been selected out of 4913 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 4913 SELRPN: 3 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 3 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 3 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 3 atoms have been selected out of 4913 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 4913 SELRPN: 3 atoms have been selected out of 4913 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 4913 SELRPN: 3 atoms have been selected out of 4913 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 4913 SELRPN: 3 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 3 atoms have been selected out of 4913 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 4913 SELRPN: 3 atoms have been selected out of 4913 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 4913 SELRPN: 3 atoms have been selected out of 4913 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 4913 SELRPN: 3 atoms have been selected out of 4913 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 4913 SELRPN: 3 atoms have been selected out of 4913 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 4913 SELRPN: 3 atoms have been selected out of 4913 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 4913 SELRPN: 3 atoms have been selected out of 4913 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 4913 SELRPN: 3 atoms have been selected out of 4913 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 4913 SELRPN: 3 atoms have been selected out of 4913 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 4913 SELRPN: 3 atoms have been selected out of 4913 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 4913 SELRPN: 3 atoms have been selected out of 4913 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 4913 SELRPN: 3 atoms have been selected out of 4913 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 4913 SELRPN: 3 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 3 atoms have been selected out of 4913 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 4913 SELRPN: 2 atoms have been selected out of 4913 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 4913 SELRPN: 3 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 3 atoms have been selected out of 4913 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 4913 SELRPN: 3 atoms have been selected out of 4913 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 4913 SELRPN: 3 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 3 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 3 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 3 atoms have been selected out of 4913 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 4913 SELRPN: 3 atoms have been selected out of 4913 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 4913 SELRPN: 3 atoms have been selected out of 4913 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 4913 SELRPN: 3 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 3 atoms have been selected out of 4913 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 4913 SELRPN: 3 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 3 atoms have been selected out of 4913 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 4913 SELRPN: 3 atoms have been selected out of 4913 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 4913 SELRPN: 3 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 3 atoms have been selected out of 4913 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 4913 SELRPN: 3 atoms have been selected out of 4913 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 4913 SELRPN: 3 atoms have been selected out of 4913 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 4913 SELRPN: 3 atoms have been selected out of 4913 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 4913 SELRPN: 3 atoms have been selected out of 4913 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 4913 SELRPN: 3 atoms have been selected out of 4913 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 4913 SELRPN: 3 atoms have been selected out of 4913 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 4913 SELRPN: 3 atoms have been selected out of 4913 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 4913 SELRPN: 3 atoms have been selected out of 4913 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 4913 SELRPN: 3 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 3 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 3 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 3 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 3 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 3 atoms have been selected out of 4913 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 4913 SELRPN: 3 atoms have been selected out of 4913 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 4913 SELRPN: 3 atoms have been selected out of 4913 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 4913 SELRPN: 3 atoms have been selected out of 4913 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 4913 SELRPN: 3 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 3 atoms have been selected out of 4913 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 4913 SELRPN: 3 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 3 atoms have been selected out of 4913 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 4913 SELRPN: 3 atoms have been selected out of 4913 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 4913 SELRPN: 3 atoms have been selected out of 4913 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 4913 SELRPN: 3 atoms have been selected out of 4913 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 4913 SELRPN: 3 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 3 atoms have been selected out of 4913 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 4913 SELRPN: 3 atoms have been selected out of 4913 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 4913 SELRPN: 3 atoms have been selected out of 4913 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 4913 SELRPN: 3 atoms have been selected out of 4913 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 4913 SELRPN: 3 atoms have been selected out of 4913 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 4913 SELRPN: 3 atoms have been selected out of 4913 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 4913 SELRPN: 3 atoms have been selected out of 4913 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 4913 SELRPN: 3 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 3 atoms have been selected out of 4913 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 4913 SELRPN: 3 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 3 atoms have been selected out of 4913 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 4913 SELRPN: 3 atoms have been selected out of 4913 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 4913 SELRPN: 3 atoms have been selected out of 4913 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 4913 SELRPN: 3 atoms have been selected out of 4913 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 4913 SELRPN: 3 atoms have been selected out of 4913 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 4913 SELRPN: 3 atoms have been selected out of 4913 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 4913 SELRPN: 3 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 3 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 2 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 3 atoms have been selected out of 4913 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 4913 SELRPN: 3 atoms have been selected out of 4913 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 4913 SELRPN: 3 atoms have been selected out of 4913 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 4913 SELRPN: 3 atoms have been selected out of 4913 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 4913 SELRPN: 3 atoms have been selected out of 4913 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 4913 SELRPN: 3 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 3 atoms have been selected out of 4913 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 4913 SELRPN: 3 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 3 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 2 atoms have been selected out of 4913 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 4913 SELRPN: 3 atoms have been selected out of 4913 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 4913 SELRPN: 3 atoms have been selected out of 4913 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 4913 SELRPN: 3 atoms have been selected out of 4913 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 4913 SELRPN: 3 atoms have been selected out of 4913 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 4913 SELRPN: 3 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 3 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 3 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 2 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 2 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 2 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 2 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 3 atoms have been selected out of 4913 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 4913 SELRPN: 3 atoms have been selected out of 4913 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 4913 SELRPN: 3 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 3 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 3 atoms have been selected out of 4913 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 4913 SELRPN: 3 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 3 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 3 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 3 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 3 atoms have been selected out of 4913 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 4913 SELRPN: 3 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 3 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 3 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 3 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 3 atoms have been selected out of 4913 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 4913 SELRPN: 3 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 3 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 3 atoms have been selected out of 4913 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 4913 SELRPN: 3 atoms have been selected out of 4913 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 4913 SELRPN: 3 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 2 atoms have been selected out of 4913 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 4913 SELRPN: 2 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 2 atoms have been selected out of 4913 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 4913 SELRPN: 2 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 2 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 2 atoms have been selected out of 4913 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 4913 SELRPN: 3 atoms have been selected out of 4913 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 4913 SELRPN: 3 atoms have been selected out of 4913 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 4913 SELRPN: 2 atoms have been selected out of 4913 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 4913 SELRPN: 2 atoms have been selected out of 4913 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 4913 SELRPN: 2 atoms have been selected out of 4913 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 4913 SELRPN: 2 atoms have been selected out of 4913 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 4913 SELRPN: 3 atoms have been selected out of 4913 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 4913 SELRPN: 2 atoms have been selected out of 4913 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 4913 SELRPN: 2 atoms have been selected out of 4913 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 4913 SELRPN: 2 atoms have been selected out of 4913 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 4913 SELRPN: 3 atoms have been selected out of 4913 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 4913 SELRPN: 3 atoms have been selected out of 4913 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 4913 SELRPN: 3 atoms have been selected out of 4913 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 4913 SELRPN: 2 atoms have been selected out of 4913 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 4913 SELRPN: 2 atoms have been selected out of 4913 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 4913 SELRPN: 6 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 2 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 2 atoms have been selected out of 4913 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 4913 SELRPN: 2 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 3 atoms have been selected out of 4913 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 4913 SELRPN: 2 atoms have been selected out of 4913 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 4913 SELRPN: 6 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 3 atoms have been selected out of 4913 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 4913 SELRPN: 2 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 2 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 2 atoms have been selected out of 4913 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 4913 SELRPN: 2 atoms have been selected out of 4913 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 4913 SELRPN: 2 atoms have been selected out of 4913 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 4913 SELRPN: 6 atoms have been selected out of 4913 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 4913 SELRPN: 2 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 6 atoms have been selected out of 4913 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 4913 SELRPN: 3 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 2 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 3 atoms have been selected out of 4913 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 4913 SELRPN: 6 atoms have been selected out of 4913 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 4913 SELRPN: 3 atoms have been selected out of 4913 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 4913 SELRPN: 3 atoms have been selected out of 4913 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 4913 SELRPN: 2 atoms have been selected out of 4913 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 4913 SELRPN: 2 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 2 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 3 atoms have been selected out of 4913 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 4913 SELRPN: 6 atoms have been selected out of 4913 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 4913 SELRPN: 2 atoms have been selected out of 4913 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 4913 SELRPN: 2 atoms have been selected out of 4913 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 4913 SELRPN: 6 atoms have been selected out of 4913 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 4913 SELRPN: 2 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 2 atoms have been selected out of 4913 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 4913 SELRPN: 2 atoms have been selected out of 4913 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 4913 SELRPN: 2 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 3 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 2 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 2 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 3 atoms have been selected out of 4913 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 4913 SELRPN: 6 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 6 atoms have been selected out of 4913 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 4913 SELRPN: 3 atoms have been selected out of 4913 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 4913 SELRPN: 3 atoms have been selected out of 4913 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 4913 SELRPN: 6 atoms have been selected out of 4913 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 4913 SELRPN: 2 atoms have been selected out of 4913 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 4913 SELRPN: 6 atoms have been selected out of 4913 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 4913 SELRPN: 2 atoms have been selected out of 4913 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 4913 SELRPN: 6 atoms have been selected out of 4913 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 4913 SELRPN: 6 atoms have been selected out of 4913 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 4913 SELRPN: 6 atoms have been selected out of 4913 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 4913 SELRPN: 2 atoms have been selected out of 4913 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 4913 SELRPN: 2 atoms have been selected out of 4913 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 4913 SELRPN: 6 atoms have been selected out of 4913 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 4913 SELRPN: 6 atoms have been selected out of 4913 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 4913 SELRPN: 2 atoms have been selected out of 4913 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 4913 SELRPN: 2 atoms have been selected out of 4913 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 4913 SELRPN: 6 atoms have been selected out of 4913 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 4913 SELRPN: 2 atoms have been selected out of 4913 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 4913 SELRPN: 3 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 2 atoms have been selected out of 4913 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 4913 SELRPN: 6 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 3 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 2 atoms have been selected out of 4913 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 4913 SELRPN: 2 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 6 atoms have been selected out of 4913 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 4913 SELRPN: 3 atoms have been selected out of 4913 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 4913 SELRPN: 3 atoms have been selected out of 4913 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 4913 SELRPN: 2 atoms have been selected out of 4913 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 4913 SELRPN: 2 atoms have been selected out of 4913 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 4913 SELRPN: 2 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 2 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 2 atoms have been selected out of 4913 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 4913 SELRPN: 2 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 2 atoms have been selected out of 4913 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 4913 SELRPN: 2 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 6 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 6 atoms have been selected out of 4913 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 4913 SELRPN: 6 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 2 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 2 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 2 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 2 atoms have been selected out of 4913 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 4913 SELRPN: 3 atoms have been selected out of 4913 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 4913 SELRPN: 6 atoms have been selected out of 4913 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 4913 SELRPN: 3 atoms have been selected out of 4913 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 4913 SELRPN: 3 atoms have been selected out of 4913 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 4913 SELRPN: 2 atoms have been selected out of 4913 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 4913 SELRPN: 6 atoms have been selected out of 4913 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 4913 SELRPN: 6 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 2 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 6 atoms have been selected out of 4913 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 4913 SELRPN: 6 atoms have been selected out of 4913 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 4913 SELRPN: 6 atoms have been selected out of 4913 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 4913 SELRPN: 6 atoms have been selected out of 4913 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 4913 SELRPN: 6 atoms have been selected out of 4913 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 4913 SELRPN: 6 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 2 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 2 atoms have been selected out of 4913 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 4913 SELRPN: 6 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 2 atoms have been selected out of 4913 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 4913 SELRPN: 2 atoms have been selected out of 4913 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 4913 SELRPN: 2 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 3 atoms have been selected out of 4913 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 4913 SELRPN: 2 atoms have been selected out of 4913 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 4913 SELRPN: 6 atoms have been selected out of 4913 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 4913 SELRPN: 6 atoms have been selected out of 4913 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 4913 SELRPN: 6 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 6 atoms have been selected out of 4913 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 4913 SELRPN: 2 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 6 atoms have been selected out of 4913 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 4913 SELRPN: 3 atoms have been selected out of 4913 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 4913 SELRPN: 3 atoms have been selected out of 4913 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 4913 SELRPN: 2 atoms have been selected out of 4913 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 4913 SELRPN: 2 atoms have been selected out of 4913 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 4913 SELRPN: 2 atoms have been selected out of 4913 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 4913 SELRPN: 2 atoms have been selected out of 4913 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 4913 SELRPN: 2 atoms have been selected out of 4913 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 4913 SELRPN: 6 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 6 atoms have been selected out of 4913 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 4913 SELRPN: 3 atoms have been selected out of 4913 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 4913 SELRPN: 3 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 2 atoms have been selected out of 4913 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 4913 SELRPN: 2 atoms have been selected out of 4913 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 4913 SELRPN: 6 atoms have been selected out of 4913 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 4913 SELRPN: 2 atoms have been selected out of 4913 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 4913 SELRPN: 2 atoms have been selected out of 4913 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 4913 SELRPN: 6 atoms have been selected out of 4913 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 4913 SELRPN: 2 atoms have been selected out of 4913 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 4913 SELRPN: 6 atoms have been selected out of 4913 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 4913 SELRPN: 3 atoms have been selected out of 4913 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 4913 SELRPN: 3 atoms have been selected out of 4913 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 4913 SELRPN: 2 atoms have been selected out of 4913 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 4913 SELRPN: 6 atoms have been selected out of 4913 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 4913 SELRPN: 6 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 6 atoms have been selected out of 4913 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 4913 SELRPN: 2 atoms have been selected out of 4913 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 4913 SELRPN: 2 atoms have been selected out of 4913 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 4913 SELRPN: 6 atoms have been selected out of 4913 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 4913 SELRPN: 2 atoms have been selected out of 4913 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 4913 SELRPN: 2 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 2 atoms have been selected out of 4913 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 4913 SELRPN: 2 atoms have been selected out of 4913 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 4913 SELRPN: 2 atoms have been selected out of 4913 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 4913 SELRPN: 2 atoms have been selected out of 4913 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 4913 SELRPN: 2 atoms have been selected out of 4913 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 4913 SELRPN: 2 atoms have been selected out of 4913 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 4913 SELRPN: 2 atoms have been selected out of 4913 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 4913 SELRPN: 2 atoms have been selected out of 4913 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 4913 SELRPN: 6 atoms have been selected out of 4913 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 4913 SELRPN: 6 atoms have been selected out of 4913 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 4913 SELRPN: 2 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 2 atoms have been selected out of 4913 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 4913 SELRPN: 2 atoms have been selected out of 4913 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 4913 SELRPN: 2 atoms have been selected out of 4913 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 4913 SELRPN: 2 atoms have been selected out of 4913 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 4913 SELRPN: 2 atoms have been selected out of 4913 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 4913 SELRPN: 2 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 2 atoms have been selected out of 4913 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 4913 SELRPN: 2 atoms have been selected out of 4913 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 4913 SELRPN: 2 atoms have been selected out of 4913 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 4913 SELRPN: 2 atoms have been selected out of 4913 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 4913 SELRPN: 2 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 2 atoms have been selected out of 4913 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 4913 SELRPN: 2 atoms have been selected out of 4913 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 4913 SELRPN: 2 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 2 atoms have been selected out of 4913 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 4913 SELRPN: 3 atoms have been selected out of 4913 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 4913 SELRPN: 3 atoms have been selected out of 4913 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 4913 SELRPN: 3 atoms have been selected out of 4913 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 4913 SELRPN: 2 atoms have been selected out of 4913 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 4913 SELRPN: 2 atoms have been selected out of 4913 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 4913 SELRPN: 2 atoms have been selected out of 4913 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 4913 SELRPN: 6 atoms have been selected out of 4913 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 4913 SELRPN: 2 atoms have been selected out of 4913 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 4913 SELRPN: 2 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 3 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 2 atoms have been selected out of 4913 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 4913 SELRPN: 6 atoms have been selected out of 4913 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 4913 SELRPN: 6 atoms have been selected out of 4913 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 4913 SELRPN: 6 atoms have been selected out of 4913 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 4913 SELRPN: 6 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 2 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 2 atoms have been selected out of 4913 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 4913 SELRPN: 2 atoms have been selected out of 4913 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 4913 SELRPN: 2 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 2 atoms have been selected out of 4913 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 4913 SELRPN: 2 atoms have been selected out of 4913 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 4913 SELRPN: 6 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 6 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 2 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 2 atoms have been selected out of 4913 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 4913 SELRPN: 6 atoms have been selected out of 4913 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 4913 SELRPN: 6 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 6 atoms have been selected out of 4913 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 4913 SELRPN: 3 atoms have been selected out of 4913 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 4913 SELRPN: 3 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 2 atoms have been selected out of 4913 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 4913 SELRPN: 6 atoms have been selected out of 4913 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 4913 SELRPN: 2 atoms have been selected out of 4913 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 4913 SELRPN: 2 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 2 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 2 atoms have been selected out of 4913 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 4913 SELRPN: 6 atoms have been selected out of 4913 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 4913 SELRPN: 2 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 2 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 2 atoms have been selected out of 4913 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 4913 SELRPN: 2 atoms have been selected out of 4913 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 4913 SELRPN: 2 atoms have been selected out of 4913 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 4913 SELRPN: 6 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 6 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 6 atoms have been selected out of 4913 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 4913 SELRPN: 6 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 6 atoms have been selected out of 4913 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 4913 SELRPN: 6 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 2 atoms have been selected out of 4913 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 4913 SELRPN: 2 atoms have been selected out of 4913 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 4913 SELRPN: 2 atoms have been selected out of 4913 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 4913 SELRPN: 2 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 2 atoms have been selected out of 4913 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 4913 SELRPN: 2 atoms have been selected out of 4913 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 4913 SELRPN: 2 atoms have been selected out of 4913 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 4913 SELRPN: 2 atoms have been selected out of 4913 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 4913 SELRPN: 2 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 2 atoms have been selected out of 4913 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 4913 SELRPN: 2 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 2 atoms have been selected out of 4913 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 4913 SELRPN: 6 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 2 atoms have been selected out of 4913 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 4913 SELRPN: 2 atoms have been selected out of 4913 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 4913 SELRPN: 2 atoms have been selected out of 4913 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 4913 SELRPN: 2 atoms have been selected out of 4913 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 4913 SELRPN: 2 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 2 atoms have been selected out of 4913 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 4913 SELRPN: 2 atoms have been selected out of 4913 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 4913 SELRPN: 2 atoms have been selected out of 4913 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 4913 SELRPN: 2 atoms have been selected out of 4913 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 4913 SELRPN: 2 atoms have been selected out of 4913 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 4913 SELRPN: 2 atoms have been selected out of 4913 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 4913 SELRPN: 2 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 6 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 6 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 2 atoms have been selected out of 4913 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 4913 SELRPN: 2 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 2 atoms have been selected out of 4913 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 4913 SELRPN: 6 atoms have been selected out of 4913 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 4913 SELRPN: 3 atoms have been selected out of 4913 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 4913 SELRPN: 3 atoms have been selected out of 4913 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 4913 SELRPN: 6 atoms have been selected out of 4913 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 4913 SELRPN: 2 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 6 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 2 atoms have been selected out of 4913 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 4913 SELRPN: 2 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 2 atoms have been selected out of 4913 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 4913 SELRPN: 2 atoms have been selected out of 4913 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 4913 SELRPN: 2 atoms have been selected out of 4913 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 4913 SELRPN: 2 atoms have been selected out of 4913 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 4913 SELRPN: 2 atoms have been selected out of 4913 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 4913 SELRPN: 2 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 2 atoms have been selected out of 4913 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 4913 SELRPN: 2 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 2 atoms have been selected out of 4913 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 4913 SELRPN: 2 atoms have been selected out of 4913 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 4913 SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN: 2 atoms have been selected out of 4913 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 4913 SELRPN: 2 atoms have been selected out of 4913 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 4913 SELRPN: 2 atoms have been selected out of 4913 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 4913 SELRPN: 2 atoms have been selected out of 4913 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 4913 SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4913 force-constant= 1 -112 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4913 force-constant= 1 127 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4913 force-constant= 1 -102 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4913 force-constant= 1 131 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 10 and name ca ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4913 force-constant= 1 -118 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 10 and name ca ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4913 force-constant= 1 134 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 4913 force-constant= 1 -137 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 4913 force-constant= 1 144 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 12 and name ca ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 4913 force-constant= 1 -113 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 12 and name ca ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4913 force-constant= 1 129 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 13 and name ca ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4913 force-constant= 1 -107 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 13 and name ca ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4913 force-constant= 1 120 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 15 and name ca ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4913 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 15 and name ca ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4913 force-constant= 1 -25 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4913 force-constant= 1 -90 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4913 force-constant= 1 2 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4913 force-constant= 1 84 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 4913 force-constant= 1 14 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 4913 force-constant= 1 -102 34 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4913 force-constant= 1 146 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4913 force-constant= 1 -139 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 4913 force-constant= 1 155 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 4913 force-constant= 1 -124 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 4913 force-constant= 1 128 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 22 and name ca ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4913 force-constant= 1 139 6 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4913 force-constant= 1 -134 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4913 force-constant= 1 147 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4913 force-constant= 1 -105 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4913 force-constant= 1 137 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 4913 force-constant= 1 -124 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4913 force-constant= 1 145 27 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4913 force-constant= 1 135 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4913 force-constant= 1 -60 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4913 force-constant= 1 -28 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4913 force-constant= 1 -91 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4913 force-constant= 1 4 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4913 force-constant= 1 -74 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4913 force-constant= 1 134 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4913 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 4913 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 4913 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 4913 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4913 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4913 force-constant= 1 -37 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 4913 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 4913 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 4913 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4913 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 4913 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 4913 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 4913 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 4913 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 38 and name ca ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 4913 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 38 and name ca ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4913 force-constant= 1 -46 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4913 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4913 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4913 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4913 force-constant= 1 -29 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4913 force-constant= 1 -84 30 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4913 force-constant= 1 134 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4913 force-constant= 1 -59 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 4913 force-constant= 1 -40 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 4913 force-constant= 1 -75 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 4913 force-constant= 1 -12 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4913 force-constant= 1 -105 26 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4913 force-constant= 1 161 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4913 force-constant= 1 -58 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4913 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4913 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 4913 force-constant= 1 -28 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4913 force-constant= 1 -117 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4913 force-constant= 1 127 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 4913 force-constant= 1 -105 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 4913 force-constant= 1 125 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 58 and name ca ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 4913 force-constant= 1 -110 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 58 and name ca ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 4913 force-constant= 1 136 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4913 force-constant= 1 -122 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4913 force-constant= 1 131 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4913 force-constant= 1 -128 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 4913 force-constant= 1 120 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 4913 force-constant= 1 -118 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 4913 force-constant= 1 140 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 64 and name ca ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 4913 force-constant= 1 -93 27 2 DIHEDRAL>assign SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 64 and name ca ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 4913 force-constant= 1 126 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4913 force-constant= 1 -57 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4913 force-constant= 1 -32 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4913 force-constant= 1 -95 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4913 force-constant= 1 154 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4913 force-constant= 1 -103 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4913 force-constant= 1 162 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4913 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4913 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4913 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4913 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4913 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4913 force-constant= 1 -31 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 4913 force-constant= 1 -92 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 4913 force-constant= 1 -18 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 4913 force-constant= 1 -91 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 4913 force-constant= 1 149 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4913 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 4913 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4913 force-constant= 1 -106 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4913 force-constant= 1 134 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 4913 force-constant= 1 -104 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 4913 force-constant= 1 127 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 87 and name ca ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 4913 force-constant= 1 -110 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 87 and name ca ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 4913 force-constant= 1 129 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 88 and name ca ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 88 and name c ) SELRPN: 1 atoms have been selected out of 4913 force-constant= 1 -109 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 88 and name ca ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 88 and name c ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 89 and name n ) SELRPN: 1 atoms have been selected out of 4913 force-constant= 1 131 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 88 and name c ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 89 and name n ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 89 and name ca ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 89 and name c ) SELRPN: 1 atoms have been selected out of 4913 force-constant= 1 -103 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 89 and name n ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 89 and name ca ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 89 and name c ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 90 and name n ) SELRPN: 1 atoms have been selected out of 4913 force-constant= 1 137 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 89 and name c ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 90 and name n ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 90 and name ca ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 4913 force-constant= 1 -122 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 90 and name n ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 90 and name ca ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 4913 force-constant= 1 135 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4913 force-constant= 1 -117 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4913 force-constant= 1 126 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4913 force-constant= 1 -104 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4913 force-constant= 1 116 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4913 force-constant= 1 -114 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4913 force-constant= 1 125 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4913 force-constant= 1 -82 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4913 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 4913 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 $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 3327 atoms have been selected out of 4913 SELRPN: 3327 atoms have been selected out of 4913 SELRPN: 3327 atoms have been selected out of 4913 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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 4913 SELRPN: 1586 atoms have been selected out of 4913 SELRPN: 1586 atoms have been selected out of 4913 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4913 atoms have been selected out of 4913 SELRPN: 4913 atoms have been selected out of 4913 SELRPN: 4913 atoms have been selected out of 4913 SELRPN: 4913 atoms have been selected out of 4913 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 4913 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 9981 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 12322 exclusions, 4145 interactions(1-4) and 8177 GB exclusions NBONDS: found 470701 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-8639.796 grad(E)=20.470 E(BOND)=479.229 E(ANGL)=228.354 | | E(DIHE)=732.800 E(IMPR)=11.253 E(VDW )=968.150 E(ELEC)=-11083.905 | | E(HARM)=0.000 E(CDIH)=0.706 E(NCS )=0.000 E(NOE )=23.616 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-8727.711 grad(E)=19.621 E(BOND)=484.103 E(ANGL)=235.616 | | E(DIHE)=732.800 E(IMPR)=11.253 E(VDW )=960.073 E(ELEC)=-11175.878 | | E(HARM)=0.000 E(CDIH)=0.706 E(NCS )=0.000 E(NOE )=23.616 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-8847.485 grad(E)=19.377 E(BOND)=564.464 E(ANGL)=351.121 | | E(DIHE)=732.800 E(IMPR)=11.253 E(VDW )=935.735 E(ELEC)=-11467.181 | | E(HARM)=0.000 E(CDIH)=0.706 E(NCS )=0.000 E(NOE )=23.616 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-9007.242 grad(E)=18.747 E(BOND)=680.745 E(ANGL)=279.831 | | E(DIHE)=732.800 E(IMPR)=11.253 E(VDW )=915.752 E(ELEC)=-11651.944 | | E(HARM)=0.000 E(CDIH)=0.706 E(NCS )=0.000 E(NOE )=23.616 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-9077.990 grad(E)=18.959 E(BOND)=903.500 E(ANGL)=236.437 | | E(DIHE)=732.800 E(IMPR)=11.253 E(VDW )=893.556 E(ELEC)=-11879.857 | | E(HARM)=0.000 E(CDIH)=0.706 E(NCS )=0.000 E(NOE )=23.616 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-9314.398 grad(E)=18.730 E(BOND)=944.598 E(ANGL)=239.690 | | E(DIHE)=732.800 E(IMPR)=11.253 E(VDW )=894.085 E(ELEC)=-12161.146 | | E(HARM)=0.000 E(CDIH)=0.706 E(NCS )=0.000 E(NOE )=23.616 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0013 ----------------------- | Etotal =-9457.780 grad(E)=19.857 E(BOND)=1244.312 E(ANGL)=264.569 | | E(DIHE)=732.800 E(IMPR)=11.253 E(VDW )=910.234 E(ELEC)=-12645.270 | | E(HARM)=0.000 E(CDIH)=0.706 E(NCS )=0.000 E(NOE )=23.616 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0009 ----------------------- | Etotal =-9808.717 grad(E)=21.494 E(BOND)=1093.858 E(ANGL)=325.044 | | E(DIHE)=732.800 E(IMPR)=11.253 E(VDW )=957.986 E(ELEC)=-12953.980 | | E(HARM)=0.000 E(CDIH)=0.706 E(NCS )=0.000 E(NOE )=23.616 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= -0.0001 ----------------------- | Etotal =-9810.636 grad(E)=21.095 E(BOND)=1094.655 E(ANGL)=307.031 | | E(DIHE)=732.800 E(IMPR)=11.253 E(VDW )=952.729 E(ELEC)=-12933.426 | | E(HARM)=0.000 E(CDIH)=0.706 E(NCS )=0.000 E(NOE )=23.616 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0004 ----------------------- | Etotal =-10176.388 grad(E)=20.043 E(BOND)=1057.298 E(ANGL)=305.727 | | E(DIHE)=732.800 E(IMPR)=11.253 E(VDW )=993.530 E(ELEC)=-13301.319 | | E(HARM)=0.000 E(CDIH)=0.706 E(NCS )=0.000 E(NOE )=23.616 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-10179.163 grad(E)=19.764 E(BOND)=1050.435 E(ANGL)=287.386 | | E(DIHE)=732.800 E(IMPR)=11.253 E(VDW )=988.357 E(ELEC)=-13273.716 | | E(HARM)=0.000 E(CDIH)=0.706 E(NCS )=0.000 E(NOE )=23.616 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0004 ----------------------- | Etotal =-10329.161 grad(E)=18.995 E(BOND)=815.653 E(ANGL)=266.737 | | E(DIHE)=732.800 E(IMPR)=11.253 E(VDW )=977.269 E(ELEC)=-13157.196 | | E(HARM)=0.000 E(CDIH)=0.706 E(NCS )=0.000 E(NOE )=23.616 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-10332.295 grad(E)=18.753 E(BOND)=836.349 E(ANGL)=256.513 | | E(DIHE)=732.800 E(IMPR)=11.253 E(VDW )=978.377 E(ELEC)=-13171.909 | | E(HARM)=0.000 E(CDIH)=0.706 E(NCS )=0.000 E(NOE )=23.616 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0004 ----------------------- | Etotal =-10403.391 grad(E)=18.449 E(BOND)=749.261 E(ANGL)=239.803 | | E(DIHE)=732.800 E(IMPR)=11.253 E(VDW )=975.568 E(ELEC)=-13136.398 | | E(HARM)=0.000 E(CDIH)=0.706 E(NCS )=0.000 E(NOE )=23.616 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-10415.119 grad(E)=18.630 E(BOND)=711.841 E(ANGL)=245.418 | | E(DIHE)=732.800 E(IMPR)=11.253 E(VDW )=974.197 E(ELEC)=-13114.950 | | E(HARM)=0.000 E(CDIH)=0.706 E(NCS )=0.000 E(NOE )=23.616 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-10473.404 grad(E)=18.749 E(BOND)=652.197 E(ANGL)=310.370 | | E(DIHE)=732.800 E(IMPR)=11.253 E(VDW )=961.488 E(ELEC)=-13165.833 | | E(HARM)=0.000 E(CDIH)=0.706 E(NCS )=0.000 E(NOE )=23.616 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0000 ----------------------- | Etotal =-10473.827 grad(E)=18.668 E(BOND)=655.948 E(ANGL)=301.330 | | E(DIHE)=732.800 E(IMPR)=11.253 E(VDW )=962.379 E(ELEC)=-13161.858 | | E(HARM)=0.000 E(CDIH)=0.706 E(NCS )=0.000 E(NOE )=23.616 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-10570.495 grad(E)=18.558 E(BOND)=615.556 E(ANGL)=291.838 | | E(DIHE)=732.800 E(IMPR)=11.253 E(VDW )=954.167 E(ELEC)=-13200.432 | | E(HARM)=0.000 E(CDIH)=0.706 E(NCS )=0.000 E(NOE )=23.616 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0010 ----------------------- | Etotal =-10643.484 grad(E)=19.079 E(BOND)=626.719 E(ANGL)=284.767 | | E(DIHE)=732.800 E(IMPR)=11.253 E(VDW )=947.995 E(ELEC)=-13271.341 | | E(HARM)=0.000 E(CDIH)=0.706 E(NCS )=0.000 E(NOE )=23.616 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 470715 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0008 ----------------------- | Etotal =-10849.922 grad(E)=19.094 E(BOND)=743.803 E(ANGL)=263.636 | | E(DIHE)=732.800 E(IMPR)=11.253 E(VDW )=920.355 E(ELEC)=-13546.092 | | E(HARM)=0.000 E(CDIH)=0.706 E(NCS )=0.000 E(NOE )=23.616 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0002 ----------------------- | Etotal =-10860.254 grad(E)=19.460 E(BOND)=800.708 E(ANGL)=277.449 | | E(DIHE)=732.800 E(IMPR)=11.253 E(VDW )=916.846 E(ELEC)=-13623.632 | | E(HARM)=0.000 E(CDIH)=0.706 E(NCS )=0.000 E(NOE )=23.616 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-10846.651 grad(E)=20.519 E(BOND)=1185.341 E(ANGL)=334.791 | | E(DIHE)=732.800 E(IMPR)=11.253 E(VDW )=886.087 E(ELEC)=-14021.244 | | E(HARM)=0.000 E(CDIH)=0.706 E(NCS )=0.000 E(NOE )=23.616 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0003 ----------------------- | Etotal =-10966.648 grad(E)=18.492 E(BOND)=941.336 E(ANGL)=243.560 | | E(DIHE)=732.800 E(IMPR)=11.253 E(VDW )=898.077 E(ELEC)=-13817.995 | | E(HARM)=0.000 E(CDIH)=0.706 E(NCS )=0.000 E(NOE )=23.616 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0003 ----------------------- | Etotal =-11005.236 grad(E)=18.385 E(BOND)=886.073 E(ANGL)=241.444 | | E(DIHE)=732.800 E(IMPR)=11.253 E(VDW )=895.669 E(ELEC)=-13796.798 | | E(HARM)=0.000 E(CDIH)=0.706 E(NCS )=0.000 E(NOE )=23.616 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0007 ----------------------- | Etotal =-11043.020 grad(E)=18.597 E(BOND)=800.380 E(ANGL)=244.868 | | E(DIHE)=732.800 E(IMPR)=11.253 E(VDW )=890.993 E(ELEC)=-13747.636 | | E(HARM)=0.000 E(CDIH)=0.706 E(NCS )=0.000 E(NOE )=23.616 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0007 ----------------------- | Etotal =-11081.619 grad(E)=19.258 E(BOND)=761.800 E(ANGL)=313.292 | | E(DIHE)=732.800 E(IMPR)=11.253 E(VDW )=903.130 E(ELEC)=-13828.215 | | E(HARM)=0.000 E(CDIH)=0.706 E(NCS )=0.000 E(NOE )=23.616 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= -0.0002 ----------------------- | Etotal =-11095.038 grad(E)=18.647 E(BOND)=769.127 E(ANGL)=270.834 | | E(DIHE)=732.800 E(IMPR)=11.253 E(VDW )=898.273 E(ELEC)=-13801.648 | | E(HARM)=0.000 E(CDIH)=0.706 E(NCS )=0.000 E(NOE )=23.616 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0005 ----------------------- | Etotal =-11163.911 grad(E)=18.625 E(BOND)=748.943 E(ANGL)=280.496 | | E(DIHE)=732.800 E(IMPR)=11.253 E(VDW )=918.491 E(ELEC)=-13880.216 | | E(HARM)=0.000 E(CDIH)=0.706 E(NCS )=0.000 E(NOE )=23.616 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0003 ----------------------- | Etotal =-11174.326 grad(E)=18.838 E(BOND)=756.931 E(ANGL)=293.468 | | E(DIHE)=732.800 E(IMPR)=11.253 E(VDW )=934.053 E(ELEC)=-13927.153 | | E(HARM)=0.000 E(CDIH)=0.706 E(NCS )=0.000 E(NOE )=23.616 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0005 ----------------------- | Etotal =-11215.388 grad(E)=18.966 E(BOND)=714.661 E(ANGL)=258.477 | | E(DIHE)=732.800 E(IMPR)=11.253 E(VDW )=949.449 E(ELEC)=-13906.350 | | E(HARM)=0.000 E(CDIH)=0.706 E(NCS )=0.000 E(NOE )=23.616 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= -0.0002 ----------------------- | Etotal =-11227.053 grad(E)=18.483 E(BOND)=724.385 E(ANGL)=249.155 | | E(DIHE)=732.800 E(IMPR)=11.253 E(VDW )=944.074 E(ELEC)=-13913.043 | | E(HARM)=0.000 E(CDIH)=0.706 E(NCS )=0.000 E(NOE )=23.616 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0003 ----------------------- | Etotal =-11269.743 grad(E)=18.383 E(BOND)=732.585 E(ANGL)=246.325 | | E(DIHE)=732.800 E(IMPR)=11.253 E(VDW )=949.284 E(ELEC)=-13966.313 | | E(HARM)=0.000 E(CDIH)=0.706 E(NCS )=0.000 E(NOE )=23.616 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0013 ----------------------- | Etotal =-11341.580 grad(E)=18.747 E(BOND)=831.416 E(ANGL)=269.368 | | E(DIHE)=732.800 E(IMPR)=11.253 E(VDW )=979.329 E(ELEC)=-14190.068 | | E(HARM)=0.000 E(CDIH)=0.706 E(NCS )=0.000 E(NOE )=23.616 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0009 ----------------------- | Etotal =-11388.427 grad(E)=19.603 E(BOND)=953.689 E(ANGL)=285.350 | | E(DIHE)=732.800 E(IMPR)=11.253 E(VDW )=1016.368 E(ELEC)=-14412.210 | | E(HARM)=0.000 E(CDIH)=0.706 E(NCS )=0.000 E(NOE )=23.616 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= -0.0004 ----------------------- | Etotal =-11412.984 grad(E)=18.716 E(BOND)=889.204 E(ANGL)=255.635 | | E(DIHE)=732.800 E(IMPR)=11.253 E(VDW )=998.664 E(ELEC)=-14324.862 | | E(HARM)=0.000 E(CDIH)=0.706 E(NCS )=0.000 E(NOE )=23.616 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0005 ----------------------- | Etotal =-11530.656 grad(E)=18.420 E(BOND)=823.794 E(ANGL)=248.018 | | E(DIHE)=732.800 E(IMPR)=11.253 E(VDW )=1022.356 E(ELEC)=-14393.199 | | E(HARM)=0.000 E(CDIH)=0.706 E(NCS )=0.000 E(NOE )=23.616 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 471283 intra-atom interactions --------------- cycle= 37 ------ stepsize= 0.0007 ----------------------- | Etotal =-11580.630 grad(E)=18.806 E(BOND)=801.656 E(ANGL)=267.736 | | E(DIHE)=732.800 E(IMPR)=11.253 E(VDW )=1067.352 E(ELEC)=-14485.750 | | E(HARM)=0.000 E(CDIH)=0.706 E(NCS )=0.000 E(NOE )=23.616 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0013 ----------------------- | Etotal =-11284.358 grad(E)=22.667 E(BOND)=930.905 E(ANGL)=537.270 | | E(DIHE)=732.800 E(IMPR)=11.253 E(VDW )=1213.209 E(ELEC)=-14734.118 | | E(HARM)=0.000 E(CDIH)=0.706 E(NCS )=0.000 E(NOE )=23.616 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0004 ----------------------- | Etotal =-11628.564 grad(E)=18.450 E(BOND)=796.079 E(ANGL)=264.594 | | E(DIHE)=732.800 E(IMPR)=11.253 E(VDW )=1098.517 E(ELEC)=-14556.130 | | E(HARM)=0.000 E(CDIH)=0.706 E(NCS )=0.000 E(NOE )=23.616 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0004 ----------------------- | Etotal =-11659.622 grad(E)=18.323 E(BOND)=755.493 E(ANGL)=251.007 | | E(DIHE)=732.800 E(IMPR)=11.253 E(VDW )=1101.028 E(ELEC)=-14535.524 | | E(HARM)=0.000 E(CDIH)=0.706 E(NCS )=0.000 E(NOE )=23.616 | | 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 | ------------------------------------------------------------------------------- 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 4913 X-PLOR> vector do (refx=x) (all) SELRPN: 4913 atoms have been selected out of 4913 X-PLOR> vector do (refy=y) (all) SELRPN: 4913 atoms have been selected out of 4913 X-PLOR> vector do (refz=z) (all) SELRPN: 4913 atoms have been selected out of 4913 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 4913 atoms have been selected out of 4913 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 1888 atoms have been selected out of 4913 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 4913 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 4913 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 4913 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 4913 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 4913 atoms have been selected out of 4913 SELRPN: 4913 atoms have been selected out of 4913 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 4913 SELRPN: 0 atoms have been selected out of 4913 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 14739 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 12322 exclusions, 4145 interactions(1-4) and 8177 GB exclusions NBONDS: found 471360 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 =-11659.622 grad(E)=18.323 E(BOND)=755.493 E(ANGL)=251.007 | | E(DIHE)=732.800 E(IMPR)=11.253 E(VDW )=1101.028 E(ELEC)=-14535.524 | | E(HARM)=0.000 E(CDIH)=0.706 E(NCS )=0.000 E(NOE )=23.616 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-11677.754 grad(E)=17.942 E(BOND)=740.448 E(ANGL)=250.209 | | E(DIHE)=732.777 E(IMPR)=11.268 E(VDW )=1099.553 E(ELEC)=-14536.280 | | E(HARM)=0.000 E(CDIH)=0.694 E(NCS )=0.000 E(NOE )=23.577 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-11824.195 grad(E)=14.704 E(BOND)=619.475 E(ANGL)=243.395 | | E(DIHE)=732.571 E(IMPR)=11.405 E(VDW )=1088.019 E(ELEC)=-14542.927 | | E(HARM)=0.038 E(CDIH)=0.597 E(NCS )=0.000 E(NOE )=23.232 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-12137.656 grad(E)=7.231 E(BOND)=392.241 E(ANGL)=221.285 | | E(DIHE)=731.640 E(IMPR)=12.121 E(VDW )=1052.284 E(ELEC)=-14570.291 | | E(HARM)=0.972 E(CDIH)=0.386 E(NCS )=0.000 E(NOE )=21.705 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-12252.250 grad(E)=4.563 E(BOND)=323.060 E(ANGL)=217.060 | | E(DIHE)=730.675 E(IMPR)=12.766 E(VDW )=1027.811 E(ELEC)=-14585.348 | | E(HARM)=1.213 E(CDIH)=0.437 E(NCS )=0.000 E(NOE )=20.076 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0002 ----------------------- | Etotal =-12271.282 grad(E)=6.373 E(BOND)=320.457 E(ANGL)=219.658 | | E(DIHE)=729.664 E(IMPR)=36.269 E(VDW )=1003.084 E(ELEC)=-14601.315 | | E(HARM)=1.923 E(CDIH)=0.589 E(NCS )=0.000 E(NOE )=18.389 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 471396 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 7 ------ stepsize= 0.0004 ----------------------- | Etotal =-12420.075 grad(E)=5.407 E(BOND)=302.052 E(ANGL)=182.538 | | E(DIHE)=727.948 E(IMPR)=33.637 E(VDW )=949.760 E(ELEC)=-14635.286 | | E(HARM)=3.606 E(CDIH)=1.141 E(NCS )=0.000 E(NOE )=14.529 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0003 ----------------------- | Etotal =-12453.769 grad(E)=7.499 E(BOND)=343.413 E(ANGL)=169.405 | | E(DIHE)=726.599 E(IMPR)=33.117 E(VDW )=914.469 E(ELEC)=-14660.592 | | E(HARM)=5.907 E(CDIH)=1.935 E(NCS )=0.000 E(NOE )=11.978 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0004 ----------------------- | Etotal =-12595.288 grad(E)=7.403 E(BOND)=376.801 E(ANGL)=160.245 | | E(DIHE)=722.852 E(IMPR)=35.171 E(VDW )=834.106 E(ELEC)=-14751.949 | | E(HARM)=15.047 E(CDIH)=5.052 E(NCS )=0.000 E(NOE )=7.386 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= -0.0001 ----------------------- | Etotal =-12603.115 grad(E)=5.890 E(BOND)=345.890 E(ANGL)=155.112 | | E(DIHE)=723.536 E(IMPR)=34.617 E(VDW )=847.536 E(ELEC)=-14735.051 | | E(HARM)=12.919 E(CDIH)=4.202 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 471397 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 11 ------ stepsize= 0.0004 ----------------------- | Etotal =-12716.976 grad(E)=4.405 E(BOND)=318.590 E(ANGL)=181.246 | | E(DIHE)=720.010 E(IMPR)=38.926 E(VDW )=797.352 E(ELEC)=-14806.695 | | E(HARM)=22.833 E(CDIH)=5.031 E(NCS )=0.000 E(NOE )=5.731 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0001 ----------------------- | Etotal =-12723.706 grad(E)=5.287 E(BOND)=328.432 E(ANGL)=195.849 | | E(DIHE)=718.914 E(IMPR)=40.611 E(VDW )=783.898 E(ELEC)=-14828.781 | | E(HARM)=26.636 E(CDIH)=5.578 E(NCS )=0.000 E(NOE )=5.157 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0005 ----------------------- | Etotal =-12820.934 grad(E)=3.848 E(BOND)=296.942 E(ANGL)=211.579 | | E(DIHE)=716.898 E(IMPR)=42.551 E(VDW )=753.082 E(ELEC)=-14888.222 | | E(HARM)=38.157 E(CDIH)=3.419 E(NCS )=0.000 E(NOE )=4.660 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-12820.965 grad(E)=3.918 E(BOND)=297.651 E(ANGL)=212.203 | | E(DIHE)=716.862 E(IMPR)=42.603 E(VDW )=752.571 E(ELEC)=-14889.303 | | E(HARM)=38.398 E(CDIH)=3.396 E(NCS )=0.000 E(NOE )=4.654 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0005 ----------------------- | Etotal =-12890.859 grad(E)=3.293 E(BOND)=296.973 E(ANGL)=208.199 | | E(DIHE)=716.039 E(IMPR)=44.175 E(VDW )=734.067 E(ELEC)=-14943.449 | | E(HARM)=46.465 E(CDIH)=1.798 E(NCS )=0.000 E(NOE )=4.874 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0002 ----------------------- | Etotal =-12896.844 grad(E)=4.377 E(BOND)=312.874 E(ANGL)=210.234 | | E(DIHE)=715.683 E(IMPR)=44.999 E(VDW )=727.435 E(ELEC)=-14964.555 | | E(HARM)=50.059 E(CDIH)=1.427 E(NCS )=0.000 E(NOE )=5.000 | | 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= 17 ------ stepsize= 0.0005 ----------------------- | Etotal =-12972.432 grad(E)=4.377 E(BOND)=334.809 E(ANGL)=204.413 | | E(DIHE)=713.437 E(IMPR)=50.280 E(VDW )=702.083 E(ELEC)=-15049.907 | | E(HARM)=66.006 E(CDIH)=0.756 E(NCS )=0.000 E(NOE )=5.692 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-12972.437 grad(E)=4.343 E(BOND)=334.198 E(ANGL)=204.358 | | E(DIHE)=713.454 E(IMPR)=50.233 E(VDW )=702.259 E(ELEC)=-15049.246 | | E(HARM)=65.866 E(CDIH)=0.756 E(NCS )=0.000 E(NOE )=5.685 | | 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= 19 ------ stepsize= 0.0005 ----------------------- | Etotal =-13053.034 grad(E)=3.684 E(BOND)=327.708 E(ANGL)=195.842 | | E(DIHE)=711.682 E(IMPR)=52.984 E(VDW )=686.753 E(ELEC)=-15116.691 | | E(HARM)=81.274 E(CDIH)=0.559 E(NCS )=0.000 E(NOE )=6.853 | | 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= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-13053.480 grad(E)=3.965 E(BOND)=331.328 E(ANGL)=196.540 | | E(DIHE)=711.541 E(IMPR)=53.293 E(VDW )=685.713 E(ELEC)=-15122.098 | | E(HARM)=82.677 E(CDIH)=0.562 E(NCS )=0.000 E(NOE )=6.964 | | 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= 21 ------ stepsize= 0.0006 ----------------------- | Etotal =-13112.715 grad(E)=4.099 E(BOND)=321.755 E(ANGL)=197.478 | | E(DIHE)=710.632 E(IMPR)=56.231 E(VDW )=680.788 E(ELEC)=-15185.677 | | E(HARM)=97.299 E(CDIH)=0.962 E(NCS )=0.000 E(NOE )=7.815 | | 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= 22 ------ stepsize= -0.0001 ----------------------- | Etotal =-13113.401 grad(E)=3.693 E(BOND)=318.240 E(ANGL)=195.879 | | E(DIHE)=710.718 E(IMPR)=55.830 E(VDW )=681.112 E(ELEC)=-15179.536 | | E(HARM)=95.730 E(CDIH)=0.907 E(NCS )=0.000 E(NOE )=7.720 | | 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= 23 ------ stepsize= 0.0005 ----------------------- | Etotal =-13167.215 grad(E)=3.284 E(BOND)=307.195 E(ANGL)=188.243 | | E(DIHE)=709.250 E(IMPR)=60.405 E(VDW )=677.842 E(ELEC)=-15226.553 | | E(HARM)=107.292 E(CDIH)=1.287 E(NCS )=0.000 E(NOE )=7.823 | | 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= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-13167.392 grad(E)=3.467 E(BOND)=308.696 E(ANGL)=188.445 | | E(DIHE)=709.167 E(IMPR)=60.762 E(VDW )=677.714 E(ELEC)=-15229.405 | | E(HARM)=108.066 E(CDIH)=1.324 E(NCS )=0.000 E(NOE )=7.839 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 471538 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 25 ------ stepsize= 0.0006 ----------------------- | Etotal =-13210.462 grad(E)=3.463 E(BOND)=300.395 E(ANGL)=172.811 | | E(DIHE)=708.356 E(IMPR)=62.862 E(VDW )=683.801 E(ELEC)=-15264.035 | | E(HARM)=115.333 E(CDIH)=1.747 E(NCS )=0.000 E(NOE )=8.269 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-13210.478 grad(E)=3.404 E(BOND)=299.978 E(ANGL)=172.920 | | E(DIHE)=708.369 E(IMPR)=62.801 E(VDW )=683.662 E(ELEC)=-15263.372 | | E(HARM)=115.174 E(CDIH)=1.732 E(NCS )=0.000 E(NOE )=8.257 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0005 ----------------------- | Etotal =-13257.713 grad(E)=3.025 E(BOND)=295.395 E(ANGL)=161.363 | | E(DIHE)=708.276 E(IMPR)=63.660 E(VDW )=693.085 E(ELEC)=-15311.512 | | E(HARM)=122.144 E(CDIH)=1.454 E(NCS )=0.000 E(NOE )=8.420 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0001 ----------------------- | Etotal =-13258.166 grad(E)=3.327 E(BOND)=298.007 E(ANGL)=161.315 | | E(DIHE)=708.272 E(IMPR)=63.827 E(VDW )=694.214 E(ELEC)=-15316.710 | | E(HARM)=123.001 E(CDIH)=1.450 E(NCS )=0.000 E(NOE )=8.459 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0005 ----------------------- | Etotal =-13313.445 grad(E)=3.021 E(BOND)=306.345 E(ANGL)=154.261 | | E(DIHE)=707.250 E(IMPR)=61.468 E(VDW )=695.970 E(ELEC)=-15384.421 | | E(HARM)=135.647 E(CDIH)=2.057 E(NCS )=0.000 E(NOE )=7.979 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =-13314.902 grad(E)=3.541 E(BOND)=313.454 E(ANGL)=155.727 | | E(DIHE)=707.070 E(IMPR)=61.112 E(VDW )=696.571 E(ELEC)=-15397.364 | | E(HARM)=138.309 E(CDIH)=2.285 E(NCS )=0.000 E(NOE )=7.934 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0006 ----------------------- | Etotal =-13357.645 grad(E)=3.733 E(BOND)=321.882 E(ANGL)=165.563 | | E(DIHE)=705.221 E(IMPR)=56.248 E(VDW )=700.790 E(ELEC)=-15474.500 | | E(HARM)=157.155 E(CDIH)=2.339 E(NCS )=0.000 E(NOE )=7.658 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= -0.0001 ----------------------- | Etotal =-13360.342 grad(E)=2.917 E(BOND)=313.287 E(ANGL)=160.392 | | E(DIHE)=705.570 E(IMPR)=57.042 E(VDW )=699.678 E(ELEC)=-15459.341 | | E(HARM)=153.179 E(CDIH)=2.183 E(NCS )=0.000 E(NOE )=7.668 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0005 ----------------------- | Etotal =-13389.955 grad(E)=2.804 E(BOND)=313.775 E(ANGL)=166.776 | | E(DIHE)=705.008 E(IMPR)=54.421 E(VDW )=706.360 E(ELEC)=-15508.165 | | E(HARM)=162.820 E(CDIH)=1.364 E(NCS )=0.000 E(NOE )=7.685 | | 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= 34 ------ stepsize= 0.0000 ----------------------- | Etotal =-13389.955 grad(E)=2.808 E(BOND)=313.813 E(ANGL)=166.795 | | E(DIHE)=705.007 E(IMPR)=54.417 E(VDW )=706.372 E(ELEC)=-15508.245 | | E(HARM)=162.837 E(CDIH)=1.364 E(NCS )=0.000 E(NOE )=7.685 | | 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= 35 ------ stepsize= 0.0005 ----------------------- | Etotal =-13425.427 grad(E)=2.400 E(BOND)=315.119 E(ANGL)=163.413 | | E(DIHE)=704.546 E(IMPR)=52.082 E(VDW )=712.944 E(ELEC)=-15552.487 | | E(HARM)=170.587 E(CDIH)=0.734 E(NCS )=0.000 E(NOE )=7.636 | | 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= 36 ------ stepsize= 0.0002 ----------------------- | Etotal =-13429.643 grad(E)=3.194 E(BOND)=324.976 E(ANGL)=164.388 | | E(DIHE)=704.329 E(IMPR)=51.259 E(VDW )=716.414 E(ELEC)=-15574.007 | | E(HARM)=174.693 E(CDIH)=0.656 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 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0005 ----------------------- | Etotal =-13471.661 grad(E)=2.972 E(BOND)=321.898 E(ANGL)=159.927 | | E(DIHE)=703.513 E(IMPR)=50.768 E(VDW )=723.566 E(ELEC)=-15626.409 | | E(HARM)=186.945 E(CDIH)=0.455 E(NCS )=0.000 E(NOE )=7.675 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-13471.846 grad(E)=3.164 E(BOND)=323.579 E(ANGL)=160.300 | | E(DIHE)=703.459 E(IMPR)=50.792 E(VDW )=724.143 E(ELEC)=-15630.160 | | E(HARM)=187.903 E(CDIH)=0.450 E(NCS )=0.000 E(NOE )=7.688 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0006 ----------------------- | Etotal =-13504.881 grad(E)=3.258 E(BOND)=323.527 E(ANGL)=164.502 | | E(DIHE)=703.379 E(IMPR)=51.407 E(VDW )=734.870 E(ELEC)=-15690.513 | | E(HARM)=199.569 E(CDIH)=0.373 E(NCS )=0.000 E(NOE )=8.004 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= -0.0001 ----------------------- | Etotal =-13505.808 grad(E)=2.820 E(BOND)=319.522 E(ANGL)=162.667 | | E(DIHE)=703.383 E(IMPR)=51.240 E(VDW )=733.230 E(ELEC)=-15681.921 | | E(HARM)=197.764 E(CDIH)=0.367 E(NCS )=0.000 E(NOE )=7.939 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4913 atoms have been selected out of 4913 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4913 atoms have been selected out of 4913 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4913 atoms have been selected out of 4913 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 14739 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-13703.572 grad(E)=2.902 E(BOND)=319.522 E(ANGL)=162.667 | | E(DIHE)=703.383 E(IMPR)=51.240 E(VDW )=733.230 E(ELEC)=-15681.921 | | E(HARM)=0.000 E(CDIH)=0.367 E(NCS )=0.000 E(NOE )=7.939 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-13712.435 grad(E)=2.310 E(BOND)=314.681 E(ANGL)=161.436 | | E(DIHE)=703.275 E(IMPR)=51.157 E(VDW )=732.770 E(ELEC)=-15684.012 | | E(HARM)=0.006 E(CDIH)=0.371 E(NCS )=0.000 E(NOE )=7.881 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0003 ----------------------- | Etotal =-13725.523 grad(E)=2.434 E(BOND)=313.265 E(ANGL)=159.019 | | E(DIHE)=702.912 E(IMPR)=50.908 E(VDW )=731.258 E(ELEC)=-15691.112 | | E(HARM)=0.112 E(CDIH)=0.422 E(NCS )=0.000 E(NOE )=7.694 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0004 ----------------------- | Etotal =-13749.486 grad(E)=1.809 E(BOND)=308.368 E(ANGL)=154.475 | | E(DIHE)=702.272 E(IMPR)=51.720 E(VDW )=727.643 E(ELEC)=-15702.272 | | E(HARM)=0.326 E(CDIH)=0.601 E(NCS )=0.000 E(NOE )=7.381 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-13759.849 grad(E)=2.681 E(BOND)=315.584 E(ANGL)=153.278 | | E(DIHE)=701.511 E(IMPR)=52.828 E(VDW )=723.560 E(ELEC)=-15715.924 | | E(HARM)=0.863 E(CDIH)=1.405 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 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-13786.919 grad(E)=3.036 E(BOND)=320.340 E(ANGL)=154.671 | | E(DIHE)=700.344 E(IMPR)=55.691 E(VDW )=716.294 E(ELEC)=-15746.752 | | E(HARM)=2.638 E(CDIH)=3.106 E(NCS )=0.000 E(NOE )=6.750 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= -0.0001 ----------------------- | Etotal =-13788.125 grad(E)=2.471 E(BOND)=315.259 E(ANGL)=153.245 | | E(DIHE)=700.535 E(IMPR)=55.163 E(VDW )=717.425 E(ELEC)=-15741.470 | | E(HARM)=2.236 E(CDIH)=2.696 E(NCS )=0.000 E(NOE )=6.786 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0005 ----------------------- | Etotal =-13819.496 grad(E)=2.038 E(BOND)=312.778 E(ANGL)=160.257 | | E(DIHE)=699.619 E(IMPR)=57.350 E(VDW )=712.444 E(ELEC)=-15776.555 | | E(HARM)=4.380 E(CDIH)=3.485 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= 9 ------ stepsize= 0.0002 ----------------------- | Etotal =-13822.316 grad(E)=2.678 E(BOND)=317.763 E(ANGL)=165.934 | | E(DIHE)=699.270 E(IMPR)=58.345 E(VDW )=710.732 E(ELEC)=-15790.771 | | E(HARM)=5.523 E(CDIH)=4.129 E(NCS )=0.000 E(NOE )=6.758 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 471888 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 10 ------ stepsize= 0.0007 ----------------------- | Etotal =-13847.662 grad(E)=3.229 E(BOND)=326.363 E(ANGL)=185.045 | | E(DIHE)=697.856 E(IMPR)=61.843 E(VDW )=709.352 E(ELEC)=-15848.609 | | E(HARM)=10.825 E(CDIH)=2.701 E(NCS )=0.000 E(NOE )=6.963 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= -0.0001 ----------------------- | Etotal =-13849.501 grad(E)=2.536 E(BOND)=319.506 E(ANGL)=179.727 | | E(DIHE)=698.143 E(IMPR)=61.070 E(VDW )=709.463 E(ELEC)=-15836.692 | | E(HARM)=9.544 E(CDIH)=2.829 E(NCS )=0.000 E(NOE )=6.909 | | 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= 12 ------ stepsize= 0.0005 ----------------------- | Etotal =-13874.248 grad(E)=2.134 E(BOND)=317.921 E(ANGL)=192.875 | | E(DIHE)=697.015 E(IMPR)=63.442 E(VDW )=709.970 E(ELEC)=-15878.592 | | E(HARM)=14.429 E(CDIH)=1.568 E(NCS )=0.000 E(NOE )=7.123 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =-13874.280 grad(E)=2.206 E(BOND)=318.509 E(ANGL)=193.538 | | E(DIHE)=696.973 E(IMPR)=63.537 E(VDW )=710.012 E(ELEC)=-15880.164 | | E(HARM)=14.640 E(CDIH)=1.543 E(NCS )=0.000 E(NOE )=7.132 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0005 ----------------------- | Etotal =-13898.160 grad(E)=2.060 E(BOND)=318.702 E(ANGL)=201.435 | | E(DIHE)=696.219 E(IMPR)=65.306 E(VDW )=711.617 E(ELEC)=-15919.147 | | E(HARM)=19.567 E(CDIH)=0.876 E(NCS )=0.000 E(NOE )=7.264 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-13901.095 grad(E)=2.793 E(BOND)=325.151 E(ANGL)=206.840 | | E(DIHE)=695.852 E(IMPR)=66.247 E(VDW )=712.652 E(ELEC)=-15938.333 | | E(HARM)=22.357 E(CDIH)=0.790 E(NCS )=0.000 E(NOE )=7.347 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0005 ----------------------- | Etotal =-13933.505 grad(E)=2.361 E(BOND)=324.383 E(ANGL)=221.977 | | E(DIHE)=695.085 E(IMPR)=68.315 E(VDW )=717.510 E(ELEC)=-16001.064 | | E(HARM)=32.033 E(CDIH)=0.780 E(NCS )=0.000 E(NOE )=7.476 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0001 ----------------------- | Etotal =-13934.943 grad(E)=2.860 E(BOND)=329.046 E(ANGL)=227.400 | | E(DIHE)=694.883 E(IMPR)=68.948 E(VDW )=718.985 E(ELEC)=-16017.505 | | E(HARM)=34.934 E(CDIH)=0.835 E(NCS )=0.000 E(NOE )=7.531 | | 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= 18 ------ stepsize= 0.0006 ----------------------- | Etotal =-13976.029 grad(E)=2.695 E(BOND)=329.328 E(ANGL)=242.817 | | E(DIHE)=693.423 E(IMPR)=71.775 E(VDW )=727.047 E(ELEC)=-16101.239 | | E(HARM)=51.972 E(CDIH)=1.132 E(NCS )=0.000 E(NOE )=7.716 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0002 ----------------------- | Etotal =-13978.045 grad(E)=3.292 E(BOND)=335.971 E(ANGL)=248.656 | | E(DIHE)=693.010 E(IMPR)=72.699 E(VDW )=729.645 E(ELEC)=-16124.617 | | E(HARM)=57.425 E(CDIH)=1.367 E(NCS )=0.000 E(NOE )=7.801 | | 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= 20 ------ stepsize= 0.0006 ----------------------- | Etotal =-14021.008 grad(E)=3.386 E(BOND)=339.262 E(ANGL)=268.757 | | E(DIHE)=691.030 E(IMPR)=75.528 E(VDW )=742.859 E(ELEC)=-16233.838 | | E(HARM)=85.449 E(CDIH)=1.492 E(NCS )=0.000 E(NOE )=8.453 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-14021.010 grad(E)=3.362 E(BOND)=339.008 E(ANGL)=268.559 | | E(DIHE)=691.045 E(IMPR)=75.503 E(VDW )=742.749 E(ELEC)=-16233.024 | | E(HARM)=85.218 E(CDIH)=1.485 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= 22 ------ stepsize= 0.0005 ----------------------- | Etotal =-14070.937 grad(E)=2.902 E(BOND)=342.154 E(ANGL)=274.679 | | E(DIHE)=688.981 E(IMPR)=77.614 E(VDW )=759.779 E(ELEC)=-16344.278 | | E(HARM)=118.637 E(CDIH)=2.319 E(NCS )=0.000 E(NOE )=9.180 | | 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= 23 ------ stepsize= 0.0001 ----------------------- | Etotal =-14072.214 grad(E)=3.355 E(BOND)=348.510 E(ANGL)=277.148 | | E(DIHE)=688.567 E(IMPR)=78.139 E(VDW )=763.385 E(ELEC)=-16365.678 | | E(HARM)=125.745 E(CDIH)=2.623 E(NCS )=0.000 E(NOE )=9.349 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 472403 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 24 ------ stepsize= 0.0006 ----------------------- | Etotal =-14116.556 grad(E)=3.627 E(BOND)=355.337 E(ANGL)=279.325 | | E(DIHE)=685.886 E(IMPR)=78.235 E(VDW )=787.945 E(ELEC)=-16489.628 | | E(HARM)=172.513 E(CDIH)=3.765 E(NCS )=0.000 E(NOE )=10.066 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= -0.0001 ----------------------- | Etotal =-14116.988 grad(E)=3.324 E(BOND)=351.591 E(ANGL)=278.479 | | E(DIHE)=686.132 E(IMPR)=78.187 E(VDW )=785.501 E(ELEC)=-16478.373 | | E(HARM)=167.940 E(CDIH)=3.567 E(NCS )=0.000 E(NOE )=9.987 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-14155.368 grad(E)=3.310 E(BOND)=357.151 E(ANGL)=275.510 | | E(DIHE)=683.493 E(IMPR)=77.486 E(VDW )=808.568 E(ELEC)=-16583.001 | | E(HARM)=210.972 E(CDIH)=3.857 E(NCS )=0.000 E(NOE )=10.594 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-14155.594 grad(E)=3.105 E(BOND)=354.771 E(ANGL)=275.168 | | E(DIHE)=683.683 E(IMPR)=77.506 E(VDW )=806.791 E(ELEC)=-16575.492 | | E(HARM)=207.701 E(CDIH)=3.737 E(NCS )=0.000 E(NOE )=10.540 | | 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= 28 ------ stepsize= 0.0005 ----------------------- | Etotal =-14190.283 grad(E)=3.037 E(BOND)=353.085 E(ANGL)=267.414 | | E(DIHE)=681.907 E(IMPR)=75.538 E(VDW )=822.975 E(ELEC)=-16643.741 | | E(HARM)=238.375 E(CDIH)=3.032 E(NCS )=0.000 E(NOE )=11.132 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0000 ----------------------- | Etotal =-14190.559 grad(E)=2.775 E(BOND)=350.910 E(ANGL)=267.513 | | E(DIHE)=682.053 E(IMPR)=75.657 E(VDW )=821.575 E(ELEC)=-16638.134 | | E(HARM)=235.742 E(CDIH)=3.050 E(NCS )=0.000 E(NOE )=11.076 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0005 ----------------------- | Etotal =-14222.574 grad(E)=2.379 E(BOND)=344.907 E(ANGL)=259.828 | | E(DIHE)=680.991 E(IMPR)=73.831 E(VDW )=833.045 E(ELEC)=-16685.018 | | E(HARM)=256.608 E(CDIH)=1.797 E(NCS )=0.000 E(NOE )=11.437 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0001 ----------------------- | Etotal =-14223.252 grad(E)=2.744 E(BOND)=347.342 E(ANGL)=259.348 | | E(DIHE)=680.816 E(IMPR)=73.631 E(VDW )=835.074 E(ELEC)=-16692.913 | | E(HARM)=260.284 E(CDIH)=1.655 E(NCS )=0.000 E(NOE )=11.512 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0006 ----------------------- | Etotal =-14255.111 grad(E)=2.404 E(BOND)=342.279 E(ANGL)=246.121 | | E(DIHE)=680.230 E(IMPR)=72.148 E(VDW )=840.192 E(ELEC)=-16718.346 | | E(HARM)=269.688 E(CDIH)=0.843 E(NCS )=0.000 E(NOE )=11.733 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0000 ----------------------- | Etotal =-14255.112 grad(E)=2.410 E(BOND)=342.320 E(ANGL)=246.104 | | E(DIHE)=680.229 E(IMPR)=72.146 E(VDW )=840.205 E(ELEC)=-16718.403 | | E(HARM)=269.711 E(CDIH)=0.843 E(NCS )=0.000 E(NOE )=11.733 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0006 ----------------------- | Etotal =-14279.797 grad(E)=2.218 E(BOND)=336.392 E(ANGL)=235.329 | | E(DIHE)=680.135 E(IMPR)=71.450 E(VDW )=842.168 E(ELEC)=-16727.493 | | E(HARM)=269.560 E(CDIH)=0.761 E(NCS )=0.000 E(NOE )=11.901 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0000 ----------------------- | Etotal =-14279.797 grad(E)=2.225 E(BOND)=336.431 E(ANGL)=235.310 | | E(DIHE)=680.135 E(IMPR)=71.449 E(VDW )=842.177 E(ELEC)=-16727.524 | | E(HARM)=269.561 E(CDIH)=0.762 E(NCS )=0.000 E(NOE )=11.902 | | 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= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-14303.938 grad(E)=2.041 E(BOND)=334.036 E(ANGL)=226.324 | | E(DIHE)=680.007 E(IMPR)=71.026 E(VDW )=841.801 E(ELEC)=-16735.530 | | E(HARM)=265.490 E(CDIH)=1.154 E(NCS )=0.000 E(NOE )=11.754 | | 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= 37 ------ stepsize= 0.0001 ----------------------- | Etotal =-14304.424 grad(E)=2.345 E(BOND)=335.916 E(ANGL)=225.736 | | E(DIHE)=679.990 E(IMPR)=71.000 E(VDW )=841.864 E(ELEC)=-16736.850 | | E(HARM)=264.907 E(CDIH)=1.265 E(NCS )=0.000 E(NOE )=11.748 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0006 ----------------------- | Etotal =-14323.059 grad(E)=2.444 E(BOND)=344.776 E(ANGL)=220.215 | | E(DIHE)=680.097 E(IMPR)=70.488 E(VDW )=840.552 E(ELEC)=-16750.191 | | E(HARM)=258.063 E(CDIH)=1.354 E(NCS )=0.000 E(NOE )=11.585 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= -0.0001 ----------------------- | Etotal =-14324.210 grad(E)=1.918 E(BOND)=339.525 E(ANGL)=220.440 | | E(DIHE)=680.072 E(IMPR)=70.548 E(VDW )=840.652 E(ELEC)=-16747.592 | | E(HARM)=259.287 E(CDIH)=1.259 E(NCS )=0.000 E(NOE )=11.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0005 ----------------------- | Etotal =-14340.962 grad(E)=1.569 E(BOND)=341.894 E(ANGL)=215.626 | | E(DIHE)=680.016 E(IMPR)=69.887 E(VDW )=839.771 E(ELEC)=-16755.414 | | E(HARM)=254.355 E(CDIH)=1.449 E(NCS )=0.000 E(NOE )=11.452 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4913 atoms have been selected out of 4913 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4913 atoms have been selected out of 4913 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4913 atoms have been selected out of 4913 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 4913 atoms have been selected out of 4913 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 4913 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 4913 atoms have been selected out of 4913 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 4913 atoms have been selected out of 4913 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1888 atoms have been selected out of 4913 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4913 atoms have been selected out of 4913 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4913 atoms have been selected out of 4913 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4913 atoms have been selected out of 4913 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= 14739 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 19.58634 12.69095 11.30851 velocity [A/ps] : 0.00763 -0.01451 -0.00596 ang. mom. [amu A/ps] : 18891.22327 -59727.05601 -12427.58702 kin. ener. [Kcal/mol] : 0.08936 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 19.58634 12.69095 11.30851 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)=-13157.047 E(kin)=1438.270 temperature=98.212 | | Etotal =-14595.318 grad(E)=1.706 E(BOND)=341.894 E(ANGL)=215.626 | | E(DIHE)=680.016 E(IMPR)=69.887 E(VDW )=839.771 E(ELEC)=-16755.414 | | E(HARM)=0.000 E(CDIH)=1.449 E(NCS )=0.000 E(NOE )=11.452 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 472859 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473293 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-11821.194 E(kin)=1314.388 temperature=89.752 | | Etotal =-13135.582 grad(E)=16.013 E(BOND)=776.908 E(ANGL)=528.862 | | E(DIHE)=679.265 E(IMPR)=82.911 E(VDW )=830.406 E(ELEC)=-16561.676 | | E(HARM)=510.261 E(CDIH)=3.461 E(NCS )=0.000 E(NOE )=14.018 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12313.613 E(kin)=1250.072 temperature=85.361 | | Etotal =-13563.686 grad(E)=13.221 E(BOND)=612.201 E(ANGL)=445.334 | | E(DIHE)=678.012 E(IMPR)=77.195 E(VDW )=858.108 E(ELEC)=-16624.798 | | E(HARM)=374.622 E(CDIH)=2.491 E(NCS )=0.000 E(NOE )=13.150 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=424.066 E(kin)=152.702 temperature=10.427 | | Etotal =342.129 grad(E)=2.379 E(BOND)=80.379 E(ANGL)=72.044 | | E(DIHE)=0.883 E(IMPR)=4.208 E(VDW )=17.800 E(ELEC)=74.394 | | E(HARM)=171.387 E(CDIH)=0.836 E(NCS )=0.000 E(NOE )=1.416 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 473545 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473419 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-12001.051 E(kin)=1473.510 temperature=100.618 | | Etotal =-13474.562 grad(E)=15.368 E(BOND)=628.493 E(ANGL)=536.164 | | E(DIHE)=675.349 E(IMPR)=88.586 E(VDW )=921.749 E(ELEC)=-16812.939 | | E(HARM)=471.570 E(CDIH)=2.523 E(NCS )=0.000 E(NOE )=13.943 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11893.788 E(kin)=1500.321 temperature=102.449 | | Etotal =-13394.109 grad(E)=14.356 E(BOND)=650.091 E(ANGL)=497.549 | | E(DIHE)=675.526 E(IMPR)=86.324 E(VDW )=872.844 E(ELEC)=-16715.288 | | E(HARM)=522.228 E(CDIH)=3.107 E(NCS )=0.000 E(NOE )=13.510 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=55.078 E(kin)=103.659 temperature=7.078 | | Etotal =115.311 grad(E)=1.607 E(BOND)=69.536 E(ANGL)=53.354 | | E(DIHE)=1.201 E(IMPR)=1.269 E(VDW )=26.632 E(ELEC)=76.247 | | E(HARM)=28.246 E(CDIH)=1.019 E(NCS )=0.000 E(NOE )=0.675 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12103.701 E(kin)=1375.197 temperature=93.905 | | Etotal =-13478.897 grad(E)=13.788 E(BOND)=631.146 E(ANGL)=471.441 | | E(DIHE)=676.769 E(IMPR)=81.760 E(VDW )=865.476 E(ELEC)=-16670.043 | | E(HARM)=448.425 E(CDIH)=2.799 E(NCS )=0.000 E(NOE )=13.330 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=368.098 E(kin)=180.797 temperature=12.346 | | Etotal =269.004 grad(E)=2.108 E(BOND)=77.504 E(ANGL)=68.557 | | E(DIHE)=1.630 E(IMPR)=5.522 E(VDW )=23.819 E(ELEC)=87.870 | | E(HARM)=143.292 E(CDIH)=0.982 E(NCS )=0.000 E(NOE )=1.124 | | 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 473274 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473206 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-12028.300 E(kin)=1557.171 temperature=106.331 | | Etotal =-13585.470 grad(E)=12.902 E(BOND)=599.305 E(ANGL)=445.359 | | E(DIHE)=684.475 E(IMPR)=84.250 E(VDW )=841.765 E(ELEC)=-16695.786 | | E(HARM)=441.579 E(CDIH)=1.970 E(NCS )=0.000 E(NOE )=11.613 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12017.575 E(kin)=1471.120 temperature=100.455 | | Etotal =-13488.695 grad(E)=13.975 E(BOND)=634.019 E(ANGL)=484.414 | | E(DIHE)=679.864 E(IMPR)=86.211 E(VDW )=875.706 E(ELEC)=-16706.939 | | E(HARM)=439.746 E(CDIH)=2.669 E(NCS )=0.000 E(NOE )=15.615 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.552 E(kin)=85.583 temperature=5.844 | | Etotal =82.663 grad(E)=1.330 E(BOND)=61.296 E(ANGL)=38.283 | | E(DIHE)=3.589 E(IMPR)=1.893 E(VDW )=23.622 E(ELEC)=35.274 | | E(HARM)=9.823 E(CDIH)=0.858 E(NCS )=0.000 E(NOE )=1.859 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12074.992 E(kin)=1407.171 temperature=96.088 | | Etotal =-13482.163 grad(E)=13.850 E(BOND)=632.104 E(ANGL)=475.765 | | E(DIHE)=677.801 E(IMPR)=83.243 E(VDW )=868.886 E(ELEC)=-16682.342 | | E(HARM)=445.532 E(CDIH)=2.756 E(NCS )=0.000 E(NOE )=14.092 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=303.397 E(kin)=162.105 temperature=11.069 | | Etotal =224.814 grad(E)=1.887 E(BOND)=72.518 E(ANGL)=60.493 | | E(DIHE)=2.862 E(IMPR)=5.092 E(VDW )=24.238 E(ELEC)=76.581 | | E(HARM)=117.206 E(CDIH)=0.944 E(NCS )=0.000 E(NOE )=1.776 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 473186 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473055 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473187 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12111.735 E(kin)=1409.200 temperature=96.227 | | Etotal =-13520.935 grad(E)=14.253 E(BOND)=656.913 E(ANGL)=464.175 | | E(DIHE)=688.632 E(IMPR)=80.857 E(VDW )=901.462 E(ELEC)=-16791.174 | | E(HARM)=461.535 E(CDIH)=2.573 E(NCS )=0.000 E(NOE )=14.092 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12076.215 E(kin)=1476.359 temperature=100.813 | | Etotal =-13552.575 grad(E)=13.895 E(BOND)=621.120 E(ANGL)=471.626 | | E(DIHE)=686.840 E(IMPR)=83.809 E(VDW )=862.654 E(ELEC)=-16752.746 | | E(HARM)=458.351 E(CDIH)=2.531 E(NCS )=0.000 E(NOE )=13.240 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.691 E(kin)=59.667 temperature=4.074 | | Etotal =56.897 grad(E)=0.729 E(BOND)=49.705 E(ANGL)=24.199 | | E(DIHE)=1.589 E(IMPR)=2.219 E(VDW )=19.570 E(ELEC)=36.368 | | E(HARM)=8.175 E(CDIH)=0.634 E(NCS )=0.000 E(NOE )=1.729 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12075.298 E(kin)=1424.468 temperature=97.269 | | Etotal =-13499.766 grad(E)=13.862 E(BOND)=629.358 E(ANGL)=474.730 | | E(DIHE)=680.061 E(IMPR)=83.385 E(VDW )=867.328 E(ELEC)=-16699.943 | | E(HARM)=448.737 E(CDIH)=2.699 E(NCS )=0.000 E(NOE )=13.879 | | 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 200 steps ----------------------- | E(kin)+E(total)=262.899 E(kin)=146.615 temperature=10.012 | | Etotal =199.110 grad(E)=1.674 E(BOND)=67.708 E(ANGL)=53.797 | | E(DIHE)=4.700 E(IMPR)=4.554 E(VDW )=23.316 E(ELEC)=75.223 | | E(HARM)=101.737 E(CDIH)=0.882 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] : 19.58356 12.69228 11.30767 velocity [A/ps] : -0.01129 -0.01827 -0.02966 ang. mom. [amu A/ps] :-125153.22179 -36517.99438 -13325.10354 kin. ener. [Kcal/mol] : 0.39374 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: 4913 atoms have been selected out of 4913 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4913 atoms have been selected out of 4913 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4913 atoms have been selected out of 4913 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1888 atoms have been selected out of 4913 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4913 atoms have been selected out of 4913 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4913 atoms have been selected out of 4913 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4913 atoms have been selected out of 4913 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= 14739 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 19.58356 12.69228 11.30767 velocity [A/ps] : 0.02679 0.02244 0.01831 ang. mom. [amu A/ps] : 186651.28776 27012.72557 123569.67864 kin. ener. [Kcal/mol] : 0.45680 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 19.58356 12.69228 11.30767 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)=-11030.447 E(kin)=2952.022 temperature=201.577 | | Etotal =-13982.469 grad(E)=14.020 E(BOND)=656.913 E(ANGL)=464.175 | | E(DIHE)=688.632 E(IMPR)=80.857 E(VDW )=901.462 E(ELEC)=-16791.174 | | E(HARM)=0.000 E(CDIH)=2.573 E(NCS )=0.000 E(NOE )=14.092 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 473322 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473638 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-9082.869 E(kin)=2767.359 temperature=188.968 | | Etotal =-11850.227 grad(E)=23.462 E(BOND)=1278.383 E(ANGL)=876.070 | | E(DIHE)=687.749 E(IMPR)=95.382 E(VDW )=833.769 E(ELEC)=-16521.486 | | E(HARM)=880.498 E(CDIH)=4.867 E(NCS )=0.000 E(NOE )=14.541 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9848.250 E(kin)=2611.249 temperature=178.308 | | Etotal =-12459.500 grad(E)=21.038 E(BOND)=1048.235 E(ANGL)=757.559 | | E(DIHE)=688.883 E(IMPR)=89.119 E(VDW )=923.218 E(ELEC)=-16674.459 | | E(HARM)=686.678 E(CDIH)=4.165 E(NCS )=0.000 E(NOE )=17.102 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=633.957 E(kin)=186.509 temperature=12.736 | | Etotal =530.447 grad(E)=1.903 E(BOND)=104.411 E(ANGL)=91.275 | | E(DIHE)=2.369 E(IMPR)=4.844 E(VDW )=48.713 E(ELEC)=124.148 | | E(HARM)=303.276 E(CDIH)=1.547 E(NCS )=0.000 E(NOE )=3.864 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 473889 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473899 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-9199.334 E(kin)=2938.432 temperature=200.649 | | Etotal =-12137.766 grad(E)=23.272 E(BOND)=1135.041 E(ANGL)=878.436 | | E(DIHE)=681.671 E(IMPR)=92.645 E(VDW )=944.635 E(ELEC)=-16689.073 | | E(HARM)=794.581 E(CDIH)=4.179 E(NCS )=0.000 E(NOE )=20.119 | | 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)=-9129.940 E(kin)=2953.292 temperature=201.664 | | Etotal =-12083.232 grad(E)=22.499 E(BOND)=1144.280 E(ANGL)=822.339 | | E(DIHE)=682.368 E(IMPR)=95.909 E(VDW )=884.563 E(ELEC)=-16566.884 | | E(HARM)=831.334 E(CDIH)=4.398 E(NCS )=0.000 E(NOE )=18.461 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.633 E(kin)=101.144 temperature=6.907 | | Etotal =103.840 grad(E)=1.084 E(BOND)=74.713 E(ANGL)=59.383 | | E(DIHE)=3.337 E(IMPR)=1.404 E(VDW )=31.328 E(ELEC)=55.613 | | E(HARM)=20.610 E(CDIH)=1.553 E(NCS )=0.000 E(NOE )=1.850 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9489.095 E(kin)=2782.271 temperature=189.986 | | Etotal =-12271.366 grad(E)=21.769 E(BOND)=1096.258 E(ANGL)=789.949 | | E(DIHE)=685.626 E(IMPR)=92.514 E(VDW )=903.891 E(ELEC)=-16620.672 | | E(HARM)=759.006 E(CDIH)=4.281 E(NCS )=0.000 E(NOE )=17.782 | | 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 100 steps ----------------------- | E(kin)+E(total)=574.959 E(kin)=227.500 temperature=15.535 | | Etotal =425.996 grad(E)=1.712 E(BOND)=102.704 E(ANGL)=83.533 | | E(DIHE)=4.357 E(IMPR)=4.924 E(VDW )=45.286 E(ELEC)=110.208 | | E(HARM)=226.786 E(CDIH)=1.554 E(NCS )=0.000 E(NOE )=3.104 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 473964 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473921 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-9174.987 E(kin)=2955.592 temperature=201.821 | | Etotal =-12130.579 grad(E)=22.124 E(BOND)=1108.372 E(ANGL)=806.089 | | E(DIHE)=682.460 E(IMPR)=87.912 E(VDW )=861.134 E(ELEC)=-16507.677 | | E(HARM)=806.179 E(CDIH)=3.640 E(NCS )=0.000 E(NOE )=21.311 | | 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)=-9205.109 E(kin)=2924.591 temperature=199.704 | | Etotal =-12129.700 grad(E)=22.342 E(BOND)=1124.523 E(ANGL)=831.402 | | E(DIHE)=679.786 E(IMPR)=92.164 E(VDW )=924.662 E(ELEC)=-16596.371 | | E(HARM)=792.052 E(CDIH)=3.829 E(NCS )=0.000 E(NOE )=18.254 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.680 E(kin)=80.760 temperature=5.515 | | Etotal =80.465 grad(E)=0.902 E(BOND)=61.119 E(ANGL)=42.493 | | E(DIHE)=1.887 E(IMPR)=2.094 E(VDW )=41.279 E(ELEC)=54.251 | | E(HARM)=9.714 E(CDIH)=1.118 E(NCS )=0.000 E(NOE )=1.603 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9394.433 E(kin)=2829.711 temperature=193.225 | | Etotal =-12224.144 grad(E)=21.960 E(BOND)=1105.679 E(ANGL)=803.767 | | E(DIHE)=683.679 E(IMPR)=92.397 E(VDW )=910.814 E(ELEC)=-16612.571 | | E(HARM)=770.021 E(CDIH)=4.130 E(NCS )=0.000 E(NOE )=17.939 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=488.251 E(kin)=202.927 temperature=13.857 | | Etotal =357.211 grad(E)=1.516 E(BOND)=91.950 E(ANGL)=75.071 | | E(DIHE)=4.628 E(IMPR)=4.201 E(VDW )=45.067 E(ELEC)=95.966 | | E(HARM)=185.909 E(CDIH)=1.440 E(NCS )=0.000 E(NOE )=2.708 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 474087 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474146 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474211 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9274.467 E(kin)=2971.714 temperature=202.922 | | Etotal =-12246.181 grad(E)=21.781 E(BOND)=1118.281 E(ANGL)=790.915 | | E(DIHE)=692.192 E(IMPR)=88.818 E(VDW )=934.063 E(ELEC)=-16649.646 | | E(HARM)=757.349 E(CDIH)=2.836 E(NCS )=0.000 E(NOE )=19.010 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9218.535 E(kin)=2946.685 temperature=201.213 | | Etotal =-12165.220 grad(E)=22.290 E(BOND)=1125.116 E(ANGL)=821.023 | | E(DIHE)=687.221 E(IMPR)=91.291 E(VDW )=914.689 E(ELEC)=-16626.650 | | E(HARM)=798.230 E(CDIH)=4.568 E(NCS )=0.000 E(NOE )=19.293 | | 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 50 steps ----------------------- | E(kin)+E(total)=23.233 E(kin)=51.742 temperature=3.533 | | Etotal =56.212 grad(E)=0.525 E(BOND)=55.309 E(ANGL)=28.053 | | E(DIHE)=3.668 E(IMPR)=3.435 E(VDW )=15.250 E(ELEC)=53.152 | | E(HARM)=19.739 E(CDIH)=1.327 E(NCS )=0.000 E(NOE )=1.979 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9350.459 E(kin)=2858.954 temperature=195.222 | | Etotal =-12209.413 grad(E)=22.042 E(BOND)=1110.538 E(ANGL)=808.081 | | E(DIHE)=684.565 E(IMPR)=92.121 E(VDW )=911.783 E(ELEC)=-16616.091 | | E(HARM)=777.073 E(CDIH)=4.240 E(NCS )=0.000 E(NOE )=18.277 | | 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)=429.800 E(kin)=184.714 temperature=12.613 | | Etotal =311.674 grad(E)=1.347 E(BOND)=84.715 E(ANGL)=66.927 | | E(DIHE)=4.667 E(IMPR)=4.052 E(VDW )=39.803 E(ELEC)=87.467 | | E(HARM)=161.766 E(CDIH)=1.425 E(NCS )=0.000 E(NOE )=2.612 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 19.58350 12.69605 11.30891 velocity [A/ps] : -0.03056 -0.01461 0.01386 ang. mom. [amu A/ps] : -35933.37068-161768.10830 114414.55751 kin. ener. [Kcal/mol] : 0.39319 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: 4913 atoms have been selected out of 4913 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4913 atoms have been selected out of 4913 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4913 atoms have been selected out of 4913 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1888 atoms have been selected out of 4913 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4913 atoms have been selected out of 4913 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4913 atoms have been selected out of 4913 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4913 atoms have been selected out of 4913 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= 14739 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 19.58350 12.69605 11.30891 velocity [A/ps] : -0.04715 0.02768 -0.02441 ang. mom. [amu A/ps] : 57795.16044 -37051.44094 182215.70063 kin. ener. [Kcal/mol] : 1.05226 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 19.58350 12.69605 11.30891 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)=-8449.653 E(kin)=4553.877 temperature=310.959 | | Etotal =-13003.530 grad(E)=21.417 E(BOND)=1118.281 E(ANGL)=790.915 | | E(DIHE)=692.192 E(IMPR)=88.818 E(VDW )=934.063 E(ELEC)=-16649.646 | | E(HARM)=0.000 E(CDIH)=2.836 E(NCS )=0.000 E(NOE )=19.010 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 474170 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474353 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-6157.106 E(kin)=4207.664 temperature=287.318 | | Etotal =-10364.770 grad(E)=29.170 E(BOND)=1765.018 E(ANGL)=1206.066 | | E(DIHE)=686.370 E(IMPR)=97.740 E(VDW )=791.951 E(ELEC)=-16223.007 | | E(HARM)=1279.095 E(CDIH)=7.766 E(NCS )=0.000 E(NOE )=24.231 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7140.214 E(kin)=4014.621 temperature=274.137 | | Etotal =-11154.835 grad(E)=26.975 E(BOND)=1508.541 E(ANGL)=1091.909 | | E(DIHE)=688.814 E(IMPR)=94.859 E(VDW )=939.361 E(ELEC)=-16484.331 | | E(HARM)=976.901 E(CDIH)=5.521 E(NCS )=0.000 E(NOE )=23.589 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=770.720 E(kin)=202.552 temperature=13.831 | | Etotal =689.749 grad(E)=1.714 E(BOND)=123.430 E(ANGL)=100.700 | | E(DIHE)=2.339 E(IMPR)=6.198 E(VDW )=84.708 E(ELEC)=174.055 | | E(HARM)=427.016 E(CDIH)=2.704 E(NCS )=0.000 E(NOE )=3.745 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 474488 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474525 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474194 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-6268.860 E(kin)=4393.672 temperature=300.020 | | Etotal =-10662.532 grad(E)=29.162 E(BOND)=1625.987 E(ANGL)=1244.322 | | E(DIHE)=682.683 E(IMPR)=100.783 E(VDW )=1026.326 E(ELEC)=-16517.454 | | E(HARM)=1134.982 E(CDIH)=4.691 E(NCS )=0.000 E(NOE )=35.147 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6200.939 E(kin)=4417.483 temperature=301.646 | | Etotal =-10618.421 grad(E)=28.559 E(BOND)=1638.220 E(ANGL)=1194.454 | | E(DIHE)=684.444 E(IMPR)=106.469 E(VDW )=879.260 E(ELEC)=-16308.268 | | E(HARM)=1158.865 E(CDIH)=5.752 E(NCS )=0.000 E(NOE )=22.383 | | 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 50 steps ----------------------- | E(kin)+E(total)=46.038 E(kin)=100.014 temperature=6.829 | | Etotal =106.983 grad(E)=0.887 E(BOND)=75.372 E(ANGL)=61.163 | | E(DIHE)=1.704 E(IMPR)=5.476 E(VDW )=80.271 E(ELEC)=115.917 | | E(HARM)=28.143 E(CDIH)=1.428 E(NCS )=0.000 E(NOE )=4.491 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6670.576 E(kin)=4216.052 temperature=287.891 | | Etotal =-10886.628 grad(E)=27.767 E(BOND)=1573.380 E(ANGL)=1143.182 | | E(DIHE)=686.629 E(IMPR)=100.664 E(VDW )=909.311 E(ELEC)=-16396.300 | | E(HARM)=1067.883 E(CDIH)=5.637 E(NCS )=0.000 E(NOE )=22.986 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=720.155 E(kin)=257.078 temperature=17.554 | | Etotal =561.724 grad(E)=1.578 E(BOND)=121.087 E(ANGL)=97.824 | | E(DIHE)=2.993 E(IMPR)=8.240 E(VDW )=87.821 E(ELEC)=172.092 | | E(HARM)=315.982 E(CDIH)=2.165 E(NCS )=0.000 E(NOE )=4.178 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 474141 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474023 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-6273.462 E(kin)=4371.963 temperature=298.537 | | Etotal =-10645.425 grad(E)=28.177 E(BOND)=1631.061 E(ANGL)=1146.972 | | E(DIHE)=686.942 E(IMPR)=95.092 E(VDW )=870.035 E(ELEC)=-16259.737 | | E(HARM)=1155.749 E(CDIH)=8.262 E(NCS )=0.000 E(NOE )=20.199 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6309.421 E(kin)=4392.375 temperature=299.931 | | Etotal =-10701.796 grad(E)=28.318 E(BOND)=1616.521 E(ANGL)=1172.361 | | E(DIHE)=685.363 E(IMPR)=101.858 E(VDW )=958.535 E(ELEC)=-16384.631 | | E(HARM)=1118.685 E(CDIH)=5.497 E(NCS )=0.000 E(NOE )=24.016 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.346 E(kin)=82.886 temperature=5.660 | | Etotal =83.397 grad(E)=0.705 E(BOND)=63.076 E(ANGL)=52.794 | | E(DIHE)=3.709 E(IMPR)=5.148 E(VDW )=58.997 E(ELEC)=70.000 | | E(HARM)=21.639 E(CDIH)=1.506 E(NCS )=0.000 E(NOE )=4.477 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6550.191 E(kin)=4274.826 temperature=291.905 | | Etotal =-10825.018 grad(E)=27.951 E(BOND)=1587.760 E(ANGL)=1152.908 | | E(DIHE)=686.207 E(IMPR)=101.062 E(VDW )=925.719 E(ELEC)=-16392.410 | | E(HARM)=1084.817 E(CDIH)=5.590 E(NCS )=0.000 E(NOE )=23.329 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=612.292 E(kin)=230.778 temperature=15.759 | | Etotal =469.325 grad(E)=1.376 E(BOND)=107.306 E(ANGL)=86.591 | | E(DIHE)=3.304 E(IMPR)=7.377 E(VDW )=82.706 E(ELEC)=146.312 | | E(HARM)=259.409 E(CDIH)=1.971 E(NCS )=0.000 E(NOE )=4.307 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 474111 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474234 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474354 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6318.911 E(kin)=4539.115 temperature=309.951 | | Etotal =-10858.026 grad(E)=27.347 E(BOND)=1535.652 E(ANGL)=1095.438 | | E(DIHE)=699.871 E(IMPR)=99.297 E(VDW )=936.428 E(ELEC)=-16310.205 | | E(HARM)=1056.524 E(CDIH)=6.742 E(NCS )=0.000 E(NOE )=22.226 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6272.742 E(kin)=4405.881 temperature=300.854 | | Etotal =-10678.623 grad(E)=28.366 E(BOND)=1614.454 E(ANGL)=1172.471 | | E(DIHE)=698.209 E(IMPR)=99.491 E(VDW )=920.569 E(ELEC)=-16320.230 | | E(HARM)=1108.454 E(CDIH)=5.781 E(NCS )=0.000 E(NOE )=22.178 | | 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)=28.110 E(kin)=89.349 temperature=6.101 | | Etotal =94.956 grad(E)=0.882 E(BOND)=65.205 E(ANGL)=48.015 | | E(DIHE)=3.543 E(IMPR)=4.154 E(VDW )=13.140 E(ELEC)=39.838 | | E(HARM)=47.686 E(CDIH)=1.816 E(NCS )=0.000 E(NOE )=3.582 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-6480.829 E(kin)=4307.590 temperature=294.142 | | Etotal =-10788.419 grad(E)=28.055 E(BOND)=1594.434 E(ANGL)=1157.799 | | E(DIHE)=689.208 E(IMPR)=100.669 E(VDW )=924.431 E(ELEC)=-16374.365 | | E(HARM)=1090.726 E(CDIH)=5.638 E(NCS )=0.000 E(NOE )=23.042 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=543.881 E(kin)=212.509 temperature=14.511 | | Etotal =414.092 grad(E)=1.283 E(BOND)=99.159 E(ANGL)=79.194 | | E(DIHE)=6.191 E(IMPR)=6.752 E(VDW )=71.961 E(ELEC)=132.019 | | E(HARM)=226.148 E(CDIH)=1.935 E(NCS )=0.000 E(NOE )=4.168 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 19.58136 12.69420 11.30779 velocity [A/ps] : 0.01307 0.03715 0.01913 ang. mom. [amu A/ps] :-163307.77703 166473.10395 -41650.61656 kin. ener. [Kcal/mol] : 0.56280 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: 4913 atoms have been selected out of 4913 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4913 atoms have been selected out of 4913 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4913 atoms have been selected out of 4913 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1888 atoms have been selected out of 4913 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4913 atoms have been selected out of 4913 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4913 atoms have been selected out of 4913 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4913 atoms have been selected out of 4913 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= 14739 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 19.58136 12.69420 11.30779 velocity [A/ps] : 0.04197 0.00712 0.01723 ang. mom. [amu A/ps] : 12013.91372 189301.45203-140407.30125 kin. ener. [Kcal/mol] : 0.61923 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 19.58136 12.69420 11.30779 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)=-6117.807 E(kin)=5796.743 temperature=395.828 | | Etotal =-11914.550 grad(E)=26.899 E(BOND)=1535.652 E(ANGL)=1095.438 | | E(DIHE)=699.871 E(IMPR)=99.297 E(VDW )=936.428 E(ELEC)=-16310.205 | | E(HARM)=0.000 E(CDIH)=6.742 E(NCS )=0.000 E(NOE )=22.226 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 474117 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474089 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-3190.342 E(kin)=5588.275 temperature=381.593 | | Etotal =-8778.617 grad(E)=34.568 E(BOND)=2306.636 E(ANGL)=1528.848 | | E(DIHE)=683.217 E(IMPR)=114.451 E(VDW )=792.166 E(ELEC)=-15825.894 | | E(HARM)=1573.796 E(CDIH)=15.320 E(NCS )=0.000 E(NOE )=32.844 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4412.724 E(kin)=5376.092 temperature=367.104 | | Etotal =-9788.816 grad(E)=31.935 E(BOND)=1979.202 E(ANGL)=1413.973 | | E(DIHE)=692.374 E(IMPR)=102.008 E(VDW )=919.126 E(ELEC)=-16122.862 | | E(HARM)=1196.103 E(CDIH)=6.652 E(NCS )=0.000 E(NOE )=24.608 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=963.781 E(kin)=233.813 temperature=15.966 | | Etotal =842.347 grad(E)=1.650 E(BOND)=156.546 E(ANGL)=121.656 | | E(DIHE)=8.885 E(IMPR)=6.497 E(VDW )=67.859 E(ELEC)=179.027 | | E(HARM)=521.672 E(CDIH)=3.300 E(NCS )=0.000 E(NOE )=3.754 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 474482 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475069 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475251 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-3258.102 E(kin)=5902.053 temperature=403.019 | | Etotal =-9160.155 grad(E)=34.189 E(BOND)=2120.637 E(ANGL)=1641.716 | | E(DIHE)=682.754 E(IMPR)=114.294 E(VDW )=966.002 E(ELEC)=-16180.789 | | E(HARM)=1457.069 E(CDIH)=6.472 E(NCS )=0.000 E(NOE )=31.691 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3198.768 E(kin)=5878.126 temperature=401.385 | | Etotal =-9076.894 grad(E)=33.664 E(BOND)=2152.256 E(ANGL)=1547.806 | | E(DIHE)=680.118 E(IMPR)=115.629 E(VDW )=864.400 E(ELEC)=-15958.430 | | E(HARM)=1479.483 E(CDIH)=8.844 E(NCS )=0.000 E(NOE )=32.999 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.325 E(kin)=95.294 temperature=6.507 | | Etotal =99.899 grad(E)=0.639 E(BOND)=85.838 E(ANGL)=67.088 | | E(DIHE)=4.204 E(IMPR)=3.405 E(VDW )=54.079 E(ELEC)=92.620 | | E(HARM)=25.049 E(CDIH)=3.010 E(NCS )=0.000 E(NOE )=3.911 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-3805.746 E(kin)=5627.109 temperature=384.245 | | Etotal =-9432.855 grad(E)=32.799 E(BOND)=2065.729 E(ANGL)=1480.890 | | E(DIHE)=686.246 E(IMPR)=108.818 E(VDW )=891.763 E(ELEC)=-16040.646 | | E(HARM)=1337.793 E(CDIH)=7.748 E(NCS )=0.000 E(NOE )=28.804 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=912.953 E(kin)=308.033 temperature=21.034 | | Etotal =697.476 grad(E)=1.521 E(BOND)=153.050 E(ANGL)=118.863 | | E(DIHE)=9.266 E(IMPR)=8.560 E(VDW )=67.182 E(ELEC)=164.542 | | E(HARM)=395.551 E(CDIH)=3.343 E(NCS )=0.000 E(NOE )=5.683 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 475348 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475270 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474974 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-3243.192 E(kin)=5737.035 temperature=391.751 | | Etotal =-8980.227 grad(E)=34.111 E(BOND)=2190.937 E(ANGL)=1562.990 | | E(DIHE)=692.610 E(IMPR)=109.866 E(VDW )=884.790 E(ELEC)=-15878.582 | | E(HARM)=1422.293 E(CDIH)=10.229 E(NCS )=0.000 E(NOE )=24.640 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3302.132 E(kin)=5850.499 temperature=399.499 | | Etotal =-9152.631 grad(E)=33.498 E(BOND)=2132.193 E(ANGL)=1541.178 | | E(DIHE)=686.722 E(IMPR)=108.914 E(VDW )=950.994 E(ELEC)=-16028.923 | | E(HARM)=1418.850 E(CDIH)=9.565 E(NCS )=0.000 E(NOE )=27.875 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.002 E(kin)=94.296 temperature=6.439 | | Etotal =97.036 grad(E)=0.651 E(BOND)=67.364 E(ANGL)=53.022 | | E(DIHE)=5.635 E(IMPR)=2.590 E(VDW )=46.903 E(ELEC)=87.245 | | E(HARM)=22.589 E(CDIH)=2.811 E(NCS )=0.000 E(NOE )=2.757 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3637.875 E(kin)=5701.572 temperature=389.329 | | Etotal =-9339.447 grad(E)=33.032 E(BOND)=2087.884 E(ANGL)=1500.986 | | E(DIHE)=686.405 E(IMPR)=108.850 E(VDW )=911.507 E(ELEC)=-16036.738 | | E(HARM)=1364.812 E(CDIH)=8.354 E(NCS )=0.000 E(NOE )=28.494 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=782.409 E(kin)=278.046 temperature=18.986 | | Etotal =587.285 grad(E)=1.338 E(BOND)=134.575 E(ANGL)=105.659 | | E(DIHE)=8.239 E(IMPR)=7.148 E(VDW )=67.245 E(ELEC)=143.587 | | E(HARM)=325.480 E(CDIH)=3.289 E(NCS )=0.000 E(NOE )=4.925 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 474735 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474675 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474771 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3280.254 E(kin)=6030.892 temperature=411.817 | | Etotal =-9311.146 grad(E)=32.749 E(BOND)=2049.411 E(ANGL)=1476.478 | | E(DIHE)=708.780 E(IMPR)=108.323 E(VDW )=917.139 E(ELEC)=-15986.001 | | E(HARM)=1388.571 E(CDIH)=5.512 E(NCS )=0.000 E(NOE )=20.641 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3245.489 E(kin)=5870.643 temperature=400.874 | | Etotal =-9116.132 grad(E)=33.543 E(BOND)=2130.339 E(ANGL)=1547.633 | | E(DIHE)=706.308 E(IMPR)=112.407 E(VDW )=921.423 E(ELEC)=-15973.642 | | E(HARM)=1406.301 E(CDIH)=8.663 E(NCS )=0.000 E(NOE )=24.435 | | 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)=18.503 E(kin)=76.881 temperature=5.250 | | Etotal =77.600 grad(E)=0.480 E(BOND)=66.320 E(ANGL)=47.939 | | E(DIHE)=6.958 E(IMPR)=4.579 E(VDW )=39.201 E(ELEC)=94.031 | | E(HARM)=15.463 E(CDIH)=3.571 E(NCS )=0.000 E(NOE )=4.539 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3539.778 E(kin)=5743.840 temperature=392.215 | | Etotal =-9283.618 grad(E)=33.160 E(BOND)=2098.497 E(ANGL)=1512.648 | | E(DIHE)=691.381 E(IMPR)=109.739 E(VDW )=913.986 E(ELEC)=-16020.964 | | E(HARM)=1375.184 E(CDIH)=8.431 E(NCS )=0.000 E(NOE )=27.479 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=698.625 E(kin)=254.597 temperature=17.385 | | Etotal =519.166 grad(E)=1.204 E(BOND)=122.558 E(ANGL)=96.723 | | E(DIHE)=11.717 E(IMPR)=6.777 E(VDW )=61.596 E(ELEC)=135.719 | | E(HARM)=282.552 E(CDIH)=3.364 E(NCS )=0.000 E(NOE )=5.141 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 19.58908 12.69508 11.30714 velocity [A/ps] : 0.06968 0.02773 0.03758 ang. mom. [amu A/ps] : 302290.63202 101374.98711 -1945.65034 kin. ener. [Kcal/mol] : 2.06573 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: 4913 atoms have been selected out of 4913 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4913 atoms have been selected out of 4913 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4913 atoms have been selected out of 4913 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1888 atoms have been selected out of 4913 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4913 atoms have been selected out of 4913 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4913 atoms have been selected out of 4913 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4913 atoms have been selected out of 4913 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= 14739 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 19.58908 12.69508 11.30714 velocity [A/ps] : -0.00402 -0.02968 0.02280 ang. mom. [amu A/ps] : -54423.84356 51570.80464-247034.30077 kin. ener. [Kcal/mol] : 0.41598 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 19.58908 12.69508 11.30714 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)=-3351.630 E(kin)=7348.087 temperature=501.761 | | Etotal =-10699.716 grad(E)=32.191 E(BOND)=2049.411 E(ANGL)=1476.478 | | E(DIHE)=708.780 E(IMPR)=108.323 E(VDW )=917.139 E(ELEC)=-15986.001 | | E(HARM)=0.000 E(CDIH)=5.512 E(NCS )=0.000 E(NOE )=20.641 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 474892 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475210 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475269 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-76.074 E(kin)=7150.676 temperature=488.281 | | Etotal =-7226.750 grad(E)=38.413 E(BOND)=2778.421 E(ANGL)=1939.995 | | E(DIHE)=685.116 E(IMPR)=121.450 E(VDW )=735.688 E(ELEC)=-15487.561 | | E(HARM)=1962.797 E(CDIH)=9.374 E(NCS )=0.000 E(NOE )=27.970 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1528.255 E(kin)=6781.701 temperature=463.085 | | Etotal =-8309.956 grad(E)=36.203 E(BOND)=2473.971 E(ANGL)=1768.759 | | E(DIHE)=700.733 E(IMPR)=112.063 E(VDW )=871.298 E(ELEC)=-15731.637 | | E(HARM)=1456.943 E(CDIH)=8.960 E(NCS )=0.000 E(NOE )=28.954 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1111.836 E(kin)=255.839 temperature=17.470 | | Etotal =1015.499 grad(E)=1.553 E(BOND)=181.844 E(ANGL)=134.684 | | E(DIHE)=8.042 E(IMPR)=4.703 E(VDW )=76.364 E(ELEC)=168.799 | | E(HARM)=661.397 E(CDIH)=3.191 E(NCS )=0.000 E(NOE )=4.363 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 475275 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475453 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475413 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-268.698 E(kin)=7262.977 temperature=495.949 | | Etotal =-7531.675 grad(E)=38.678 E(BOND)=2710.160 E(ANGL)=1995.479 | | E(DIHE)=688.459 E(IMPR)=125.848 E(VDW )=915.952 E(ELEC)=-15729.190 | | E(HARM)=1726.726 E(CDIH)=6.142 E(NCS )=0.000 E(NOE )=28.748 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-169.639 E(kin)=7358.446 temperature=502.468 | | Etotal =-7528.084 grad(E)=38.029 E(BOND)=2677.878 E(ANGL)=1909.108 | | E(DIHE)=687.369 E(IMPR)=120.271 E(VDW )=797.372 E(ELEC)=-15520.315 | | E(HARM)=1759.305 E(CDIH)=10.167 E(NCS )=0.000 E(NOE )=30.760 | | 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)=84.435 E(kin)=79.802 temperature=5.449 | | Etotal =108.502 grad(E)=0.476 E(BOND)=89.055 E(ANGL)=56.218 | | E(DIHE)=3.193 E(IMPR)=3.003 E(VDW )=56.009 E(ELEC)=87.091 | | E(HARM)=71.737 E(CDIH)=3.099 E(NCS )=0.000 E(NOE )=5.325 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-848.947 E(kin)=7070.073 temperature=482.777 | | Etotal =-7919.020 grad(E)=37.116 E(BOND)=2575.924 E(ANGL)=1838.933 | | E(DIHE)=694.051 E(IMPR)=116.167 E(VDW )=834.335 E(ELEC)=-15625.976 | | E(HARM)=1608.124 E(CDIH)=9.564 E(NCS )=0.000 E(NOE )=29.857 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1040.727 E(kin)=345.065 temperature=23.563 | | Etotal =821.180 grad(E)=1.467 E(BOND)=175.766 E(ANGL)=124.798 | | E(DIHE)=9.060 E(IMPR)=5.693 E(VDW )=76.488 E(ELEC)=170.890 | | E(HARM)=494.117 E(CDIH)=3.203 E(NCS )=0.000 E(NOE )=4.951 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 475323 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475178 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475029 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474781 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-219.428 E(kin)=7294.515 temperature=498.103 | | Etotal =-7513.943 grad(E)=38.163 E(BOND)=2625.659 E(ANGL)=1838.735 | | E(DIHE)=691.640 E(IMPR)=108.506 E(VDW )=816.493 E(ELEC)=-15344.533 | | E(HARM)=1712.865 E(CDIH)=10.919 E(NCS )=0.000 E(NOE )=25.774 | | 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)=-270.381 E(kin)=7314.391 temperature=499.460 | | Etotal =-7584.773 grad(E)=37.875 E(BOND)=2654.648 E(ANGL)=1885.817 | | E(DIHE)=688.707 E(IMPR)=117.324 E(VDW )=928.878 E(ELEC)=-15634.862 | | E(HARM)=1734.718 E(CDIH)=8.773 E(NCS )=0.000 E(NOE )=31.224 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.936 E(kin)=72.703 temperature=4.964 | | Etotal =79.854 grad(E)=0.463 E(BOND)=74.581 E(ANGL)=44.238 | | E(DIHE)=4.322 E(IMPR)=7.748 E(VDW )=63.738 E(ELEC)=143.619 | | E(HARM)=21.495 E(CDIH)=3.462 E(NCS )=0.000 E(NOE )=7.705 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-656.092 E(kin)=7151.513 temperature=488.338 | | Etotal =-7807.604 grad(E)=37.369 E(BOND)=2602.166 E(ANGL)=1854.561 | | E(DIHE)=692.270 E(IMPR)=116.553 E(VDW )=865.849 E(ELEC)=-15628.938 | | E(HARM)=1650.322 E(CDIH)=9.300 E(NCS )=0.000 E(NOE )=30.313 | | 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 150 steps ----------------------- | E(kin)+E(total)=892.650 E(kin)=307.256 temperature=20.981 | | Etotal =690.297 grad(E)=1.279 E(BOND)=154.360 E(ANGL)=107.349 | | E(DIHE)=8.203 E(IMPR)=6.474 E(VDW )=85.093 E(ELEC)=162.363 | | E(HARM)=408.024 E(CDIH)=3.312 E(NCS )=0.000 E(NOE )=6.045 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 474767 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475039 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475047 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-242.481 E(kin)=7559.356 temperature=516.187 | | Etotal =-7801.837 grad(E)=37.230 E(BOND)=2592.694 E(ANGL)=1815.126 | | E(DIHE)=700.151 E(IMPR)=116.014 E(VDW )=786.926 E(ELEC)=-15515.333 | | E(HARM)=1651.762 E(CDIH)=14.882 E(NCS )=0.000 E(NOE )=35.942 | | 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)=-184.638 E(kin)=7331.210 temperature=500.608 | | Etotal =-7515.848 grad(E)=37.955 E(BOND)=2657.232 E(ANGL)=1904.331 | | E(DIHE)=693.845 E(IMPR)=118.264 E(VDW )=800.527 E(ELEC)=-15465.179 | | E(HARM)=1733.909 E(CDIH)=10.420 E(NCS )=0.000 E(NOE )=30.804 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.145 E(kin)=72.525 temperature=4.952 | | Etotal =78.182 grad(E)=0.347 E(BOND)=56.034 E(ANGL)=56.503 | | E(DIHE)=4.141 E(IMPR)=4.092 E(VDW )=19.830 E(ELEC)=60.455 | | E(HARM)=27.419 E(CDIH)=3.533 E(NCS )=0.000 E(NOE )=6.347 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-538.228 E(kin)=7196.437 temperature=491.405 | | Etotal =-7734.665 grad(E)=37.516 E(BOND)=2615.932 E(ANGL)=1867.003 | | E(DIHE)=692.664 E(IMPR)=116.981 E(VDW )=849.519 E(ELEC)=-15587.998 | | E(HARM)=1671.219 E(CDIH)=9.580 E(NCS )=0.000 E(NOE )=30.436 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=799.642 E(kin)=279.597 temperature=19.092 | | Etotal =612.267 grad(E)=1.149 E(BOND)=138.650 E(ANGL)=99.526 | | E(DIHE)=7.431 E(IMPR)=6.014 E(VDW )=79.555 E(ELEC)=160.353 | | E(HARM)=355.472 E(CDIH)=3.404 E(NCS )=0.000 E(NOE )=6.126 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 19.58936 12.70159 11.31118 velocity [A/ps] : 0.02916 -0.05557 -0.01426 ang. mom. [amu A/ps] :-138106.16683-115102.23442 113972.70293 kin. ener. [Kcal/mol] : 1.21576 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: 4913 atoms have been selected out of 4913 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4913 atoms have been selected out of 4913 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4913 atoms have been selected out of 4913 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 4913 atoms have been selected out of 4913 SELRPN: 4913 atoms have been selected out of 4913 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4913 SELRPN: 0 atoms have been selected out of 4913 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 4913 atoms have been selected out of 4913 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4913 atoms have been selected out of 4913 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4913 atoms have been selected out of 4913 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4913 atoms have been selected out of 4913 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= 14739 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 19.58936 12.70159 11.31118 velocity [A/ps] : -0.05913 -0.03354 0.02288 ang. mom. [amu A/ps] : 217844.21172 208218.24113 61329.84583 kin. ener. [Kcal/mol] : 1.51034 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 19.58936 12.70159 11.31118 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 12322 exclusions, 4145 interactions(1-4) and 8177 GB exclusions NBONDS: found 475057 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)=-695.852 E(kin)=7357.444 temperature=502.400 | | Etotal =-8053.296 grad(E)=36.778 E(BOND)=2592.694 E(ANGL)=1815.126 | | E(DIHE)=2100.454 E(IMPR)=116.014 E(VDW )=786.926 E(ELEC)=-15515.333 | | E(HARM)=0.000 E(CDIH)=14.882 E(NCS )=0.000 E(NOE )=35.942 | | 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 475309 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475316 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475479 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476086 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-498.577 E(kin)=7361.312 temperature=502.664 | | Etotal =-7859.890 grad(E)=36.751 E(BOND)=2441.588 E(ANGL)=2126.575 | | E(DIHE)=1761.021 E(IMPR)=145.851 E(VDW )=630.641 E(ELEC)=-15020.028 | | E(HARM)=0.000 E(CDIH)=9.182 E(NCS )=0.000 E(NOE )=45.279 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-569.790 E(kin)=7297.952 temperature=498.337 | | Etotal =-7867.742 grad(E)=36.727 E(BOND)=2524.528 E(ANGL)=1978.533 | | E(DIHE)=1926.428 E(IMPR)=131.184 E(VDW )=815.045 E(ELEC)=-15294.651 | | E(HARM)=0.000 E(CDIH)=11.316 E(NCS )=0.000 E(NOE )=39.876 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=108.389 E(kin)=90.346 temperature=6.169 | | Etotal =127.068 grad(E)=0.287 E(BOND)=68.313 E(ANGL)=86.621 | | E(DIHE)=88.921 E(IMPR)=6.535 E(VDW )=111.546 E(ELEC)=172.084 | | E(HARM)=0.000 E(CDIH)=3.255 E(NCS )=0.000 E(NOE )=6.720 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 476698 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477284 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477817 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478398 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479225 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-989.789 E(kin)=7426.729 temperature=507.131 | | Etotal =-8416.518 grad(E)=36.518 E(BOND)=2334.175 E(ANGL)=2079.461 | | E(DIHE)=1641.148 E(IMPR)=157.260 E(VDW )=448.288 E(ELEC)=-15140.840 | | E(HARM)=0.000 E(CDIH)=12.830 E(NCS )=0.000 E(NOE )=51.161 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-775.585 E(kin)=7386.461 temperature=504.381 | | Etotal =-8162.046 grad(E)=36.410 E(BOND)=2462.215 E(ANGL)=2019.954 | | E(DIHE)=1691.765 E(IMPR)=149.924 E(VDW )=476.988 E(ELEC)=-15022.413 | | E(HARM)=0.000 E(CDIH)=13.064 E(NCS )=0.000 E(NOE )=46.456 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=127.872 E(kin)=75.316 temperature=5.143 | | Etotal =138.314 grad(E)=0.591 E(BOND)=61.225 E(ANGL)=47.563 | | E(DIHE)=31.244 E(IMPR)=5.255 E(VDW )=63.286 E(ELEC)=71.125 | | E(HARM)=0.000 E(CDIH)=4.184 E(NCS )=0.000 E(NOE )=5.934 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-672.687 E(kin)=7342.207 temperature=501.359 | | Etotal =-8014.894 grad(E)=36.569 E(BOND)=2493.372 E(ANGL)=1999.243 | | E(DIHE)=1809.097 E(IMPR)=140.554 E(VDW )=646.017 E(ELEC)=-15158.532 | | E(HARM)=0.000 E(CDIH)=12.190 E(NCS )=0.000 E(NOE )=43.166 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=156.964 E(kin)=94.212 temperature=6.433 | | Etotal =198.223 grad(E)=0.491 E(BOND)=71.961 E(ANGL)=72.881 | | E(DIHE)=134.938 E(IMPR)=11.089 E(VDW )=191.819 E(ELEC)=189.378 | | E(HARM)=0.000 E(CDIH)=3.849 E(NCS )=0.000 E(NOE )=7.142 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 479867 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480842 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 481775 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482973 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484312 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1261.192 E(kin)=7328.984 temperature=500.456 | | Etotal =-8590.176 grad(E)=36.199 E(BOND)=2303.285 E(ANGL)=2110.626 | | E(DIHE)=1639.846 E(IMPR)=176.440 E(VDW )=733.935 E(ELEC)=-15612.067 | | E(HARM)=0.000 E(CDIH)=18.336 E(NCS )=0.000 E(NOE )=39.422 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1130.457 E(kin)=7353.679 temperature=502.143 | | Etotal =-8484.136 grad(E)=35.972 E(BOND)=2408.127 E(ANGL)=2048.017 | | E(DIHE)=1629.118 E(IMPR)=163.088 E(VDW )=618.629 E(ELEC)=-15415.840 | | E(HARM)=0.000 E(CDIH)=12.967 E(NCS )=0.000 E(NOE )=51.757 | | 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)=77.381 E(kin)=73.296 temperature=5.005 | | Etotal =108.689 grad(E)=0.484 E(BOND)=69.128 E(ANGL)=57.470 | | E(DIHE)=10.287 E(IMPR)=14.917 E(VDW )=76.579 E(ELEC)=154.724 | | E(HARM)=0.000 E(CDIH)=3.951 E(NCS )=0.000 E(NOE )=7.987 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-825.277 E(kin)=7346.031 temperature=501.620 | | Etotal =-8171.308 grad(E)=36.370 E(BOND)=2464.957 E(ANGL)=2015.501 | | E(DIHE)=1749.104 E(IMPR)=148.065 E(VDW )=636.887 E(ELEC)=-15244.301 | | E(HARM)=0.000 E(CDIH)=12.449 E(NCS )=0.000 E(NOE )=46.030 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=254.928 E(kin)=87.962 temperature=6.006 | | Etotal =281.182 grad(E)=0.564 E(BOND)=81.608 E(ANGL)=71.908 | | E(DIHE)=139.184 E(IMPR)=16.401 E(VDW )=163.251 E(ELEC)=215.875 | | E(HARM)=0.000 E(CDIH)=3.901 E(NCS )=0.000 E(NOE )=8.466 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 485516 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486862 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488405 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 490123 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1544.283 E(kin)=7354.225 temperature=502.180 | | Etotal =-8898.508 grad(E)=35.327 E(BOND)=2324.092 E(ANGL)=2029.483 | | E(DIHE)=1621.126 E(IMPR)=183.390 E(VDW )=709.328 E(ELEC)=-15835.253 | | E(HARM)=0.000 E(CDIH)=14.535 E(NCS )=0.000 E(NOE )=54.792 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-1375.368 E(kin)=7356.595 temperature=502.342 | | Etotal =-8731.963 grad(E)=35.652 E(BOND)=2371.176 E(ANGL)=2023.841 | | E(DIHE)=1624.151 E(IMPR)=185.684 E(VDW )=709.728 E(ELEC)=-15711.076 | | E(HARM)=0.000 E(CDIH)=13.927 E(NCS )=0.000 E(NOE )=50.606 | | 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)=85.819 E(kin)=54.291 temperature=3.707 | | Etotal =111.284 grad(E)=0.359 E(BOND)=59.639 E(ANGL)=44.435 | | E(DIHE)=9.893 E(IMPR)=3.631 E(VDW )=38.771 E(ELEC)=84.762 | | E(HARM)=0.000 E(CDIH)=4.971 E(NCS )=0.000 E(NOE )=10.048 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-962.800 E(kin)=7348.672 temperature=501.801 | | Etotal =-8311.472 grad(E)=36.190 E(BOND)=2441.512 E(ANGL)=2017.586 | | E(DIHE)=1717.866 E(IMPR)=157.470 E(VDW )=655.097 E(ELEC)=-15360.995 | | E(HARM)=0.000 E(CDIH)=12.818 E(NCS )=0.000 E(NOE )=47.174 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=327.597 E(kin)=80.999 temperature=5.531 | | Etotal =348.326 grad(E)=0.606 E(BOND)=86.794 E(ANGL)=66.217 | | E(DIHE)=132.216 E(IMPR)=21.688 E(VDW )=146.147 E(ELEC)=278.568 | | E(HARM)=0.000 E(CDIH)=4.243 E(NCS )=0.000 E(NOE )=9.106 | | 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 491321 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 492838 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 494144 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 495848 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 497507 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-1651.743 E(kin)=7295.325 temperature=498.158 | | Etotal =-8947.068 grad(E)=35.041 E(BOND)=2276.492 E(ANGL)=2039.664 | | E(DIHE)=1596.329 E(IMPR)=176.042 E(VDW )=847.546 E(ELEC)=-15938.119 | | E(HARM)=0.000 E(CDIH)=18.845 E(NCS )=0.000 E(NOE )=36.134 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1583.711 E(kin)=7332.829 temperature=500.719 | | Etotal =-8916.540 grad(E)=35.453 E(BOND)=2355.817 E(ANGL)=2065.761 | | E(DIHE)=1593.197 E(IMPR)=174.890 E(VDW )=738.961 E(ELEC)=-15910.220 | | E(HARM)=0.000 E(CDIH)=15.339 E(NCS )=0.000 E(NOE )=49.715 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.205 E(kin)=55.964 temperature=3.822 | | Etotal =72.784 grad(E)=0.466 E(BOND)=51.254 E(ANGL)=41.942 | | E(DIHE)=9.112 E(IMPR)=5.523 E(VDW )=38.893 E(ELEC)=46.406 | | E(HARM)=0.000 E(CDIH)=7.218 E(NCS )=0.000 E(NOE )=7.952 | | 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 250 steps ----------------------------- | E(kin)+E(total)=-1086.982 E(kin)=7345.503 temperature=501.584 | | Etotal =-8432.485 grad(E)=36.043 E(BOND)=2424.373 E(ANGL)=2027.221 | | E(DIHE)=1692.932 E(IMPR)=160.954 E(VDW )=671.870 E(ELEC)=-15470.840 | | E(HARM)=0.000 E(CDIH)=13.323 E(NCS )=0.000 E(NOE )=47.682 | | E(COUP)=0.000 E(CARB)=0.000 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)=384.596 E(kin)=76.910 temperature=5.252 | | Etotal =395.856 grad(E)=0.651 E(BOND)=87.903 E(ANGL)=65.045 | | E(DIHE)=128.407 E(IMPR)=20.760 E(VDW )=136.070 E(ELEC)=332.828 | | E(HARM)=0.000 E(CDIH)=5.083 E(NCS )=0.000 E(NOE )=8.945 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 499020 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 500457 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 502116 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 503780 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-1702.208 E(kin)=7307.635 temperature=498.998 | | Etotal =-9009.843 grad(E)=35.751 E(BOND)=2292.981 E(ANGL)=2064.673 | | E(DIHE)=1537.767 E(IMPR)=176.633 E(VDW )=656.352 E(ELEC)=-15810.829 | | E(HARM)=0.000 E(CDIH)=16.761 E(NCS )=0.000 E(NOE )=55.819 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1649.505 E(kin)=7330.810 temperature=500.581 | | Etotal =-8980.315 grad(E)=35.354 E(BOND)=2341.148 E(ANGL)=2072.675 | | E(DIHE)=1543.205 E(IMPR)=176.700 E(VDW )=709.626 E(ELEC)=-15889.400 | | E(HARM)=0.000 E(CDIH)=13.699 E(NCS )=0.000 E(NOE )=52.032 | | 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)=26.242 E(kin)=47.504 temperature=3.244 | | Etotal =55.922 grad(E)=0.319 E(BOND)=54.892 E(ANGL)=34.308 | | E(DIHE)=16.623 E(IMPR)=5.983 E(VDW )=86.969 E(ELEC)=97.459 | | E(HARM)=0.000 E(CDIH)=3.835 E(NCS )=0.000 E(NOE )=4.745 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 300 steps ----------------------------- | E(kin)+E(total)=-1180.736 E(kin)=7343.054 temperature=501.417 | | Etotal =-8523.790 grad(E)=35.928 E(BOND)=2410.502 E(ANGL)=2034.797 | | E(DIHE)=1667.977 E(IMPR)=163.579 E(VDW )=678.163 E(ELEC)=-15540.600 | | E(HARM)=0.000 E(CDIH)=13.385 E(NCS )=0.000 E(NOE )=48.407 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 300 steps ----------------------- | E(kin)+E(total)=409.054 E(kin)=73.044 temperature=4.988 | | Etotal =415.679 grad(E)=0.661 E(BOND)=88.900 E(ANGL)=63.316 | | E(DIHE)=130.000 E(IMPR)=19.988 E(VDW )=129.953 E(ELEC)=343.842 | | E(HARM)=0.000 E(CDIH)=4.899 E(NCS )=0.000 E(NOE )=8.548 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 505460 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 506560 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 508169 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 509527 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 511003 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-1830.869 E(kin)=7340.878 temperature=501.268 | | Etotal =-9171.747 grad(E)=34.986 E(BOND)=2335.340 E(ANGL)=2066.105 | | E(DIHE)=1556.268 E(IMPR)=183.689 E(VDW )=629.208 E(ELEC)=-16004.731 | | E(HARM)=0.000 E(CDIH)=10.682 E(NCS )=0.000 E(NOE )=51.693 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1771.369 E(kin)=7337.249 temperature=501.021 | | Etotal =-9108.619 grad(E)=35.227 E(BOND)=2321.265 E(ANGL)=2099.002 | | E(DIHE)=1542.595 E(IMPR)=177.607 E(VDW )=632.975 E(ELEC)=-15949.304 | | E(HARM)=0.000 E(CDIH)=13.010 E(NCS )=0.000 E(NOE )=54.232 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.978 E(kin)=40.062 temperature=2.736 | | Etotal =48.997 grad(E)=0.290 E(BOND)=53.400 E(ANGL)=47.572 | | E(DIHE)=8.319 E(IMPR)=5.372 E(VDW )=13.354 E(ELEC)=53.695 | | E(HARM)=0.000 E(CDIH)=3.101 E(NCS )=0.000 E(NOE )=6.148 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 350 steps ----------------------------- | E(kin)+E(total)=-1265.112 E(kin)=7342.225 temperature=501.360 | | Etotal =-8607.337 grad(E)=35.828 E(BOND)=2397.754 E(ANGL)=2043.969 | | E(DIHE)=1650.066 E(IMPR)=165.583 E(VDW )=671.707 E(ELEC)=-15598.986 | | E(HARM)=0.000 E(CDIH)=13.332 E(NCS )=0.000 E(NOE )=49.239 | | 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 350 steps ----------------------- | E(kin)+E(total)=431.606 E(kin)=69.330 temperature=4.734 | | Etotal =436.266 grad(E)=0.668 E(BOND)=90.314 E(ANGL)=65.301 | | E(DIHE)=128.143 E(IMPR)=19.253 E(VDW )=121.452 E(ELEC)=349.576 | | E(HARM)=0.000 E(CDIH)=4.687 E(NCS )=0.000 E(NOE )=8.496 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 512696 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 514222 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 515601 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 517033 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 518701 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-1882.192 E(kin)=7380.331 temperature=503.962 | | Etotal =-9262.523 grad(E)=34.479 E(BOND)=2281.872 E(ANGL)=2034.617 | | E(DIHE)=1553.176 E(IMPR)=177.669 E(VDW )=551.769 E(ELEC)=-15919.805 | | E(HARM)=0.000 E(CDIH)=9.639 E(NCS )=0.000 E(NOE )=48.541 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1866.387 E(kin)=7328.036 temperature=500.392 | | Etotal =-9194.422 grad(E)=35.115 E(BOND)=2313.626 E(ANGL)=2052.114 | | E(DIHE)=1543.244 E(IMPR)=179.240 E(VDW )=651.978 E(ELEC)=-16001.625 | | E(HARM)=0.000 E(CDIH)=13.693 E(NCS )=0.000 E(NOE )=53.307 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.710 E(kin)=38.977 temperature=2.662 | | Etotal =45.015 grad(E)=0.313 E(BOND)=48.420 E(ANGL)=28.719 | | E(DIHE)=12.550 E(IMPR)=6.258 E(VDW )=40.660 E(ELEC)=50.015 | | E(HARM)=0.000 E(CDIH)=4.849 E(NCS )=0.000 E(NOE )=6.010 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 400 steps ----------------------------- | E(kin)+E(total)=-1340.271 E(kin)=7340.451 temperature=501.239 | | Etotal =-8680.723 grad(E)=35.739 E(BOND)=2387.238 E(ANGL)=2044.987 | | E(DIHE)=1636.713 E(IMPR)=167.290 E(VDW )=669.241 E(ELEC)=-15649.316 | | E(HARM)=0.000 E(CDIH)=13.377 E(NCS )=0.000 E(NOE )=49.748 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 400 steps ----------------------- | E(kin)+E(total)=450.137 E(kin)=66.466 temperature=4.539 | | Etotal =452.204 grad(E)=0.677 E(BOND)=90.577 E(ANGL)=61.980 | | E(DIHE)=125.043 E(IMPR)=18.699 E(VDW )=114.700 E(ELEC)=353.514 | | E(HARM)=0.000 E(CDIH)=4.709 E(NCS )=0.000 E(NOE )=8.336 | | 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 520346 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 521596 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 523133 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 525066 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-1887.261 E(kin)=7312.768 temperature=499.349 | | Etotal =-9200.030 grad(E)=35.324 E(BOND)=2366.219 E(ANGL)=2088.288 | | E(DIHE)=1529.343 E(IMPR)=174.458 E(VDW )=517.575 E(ELEC)=-15932.574 | | E(HARM)=0.000 E(CDIH)=14.136 E(NCS )=0.000 E(NOE )=42.526 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1861.391 E(kin)=7324.392 temperature=500.143 | | Etotal =-9185.783 grad(E)=35.187 E(BOND)=2313.079 E(ANGL)=2068.222 | | E(DIHE)=1547.657 E(IMPR)=172.498 E(VDW )=540.205 E(ELEC)=-15895.049 | | E(HARM)=0.000 E(CDIH)=14.292 E(NCS )=0.000 E(NOE )=53.313 | | 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 50 steps ----------------------- | E(kin)+E(total)=18.497 E(kin)=43.222 temperature=2.951 | | Etotal =47.208 grad(E)=0.329 E(BOND)=53.546 E(ANGL)=50.403 | | E(DIHE)=8.130 E(IMPR)=2.929 E(VDW )=24.891 E(ELEC)=44.712 | | E(HARM)=0.000 E(CDIH)=3.979 E(NCS )=0.000 E(NOE )=6.514 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 450 steps ----------------------------- | E(kin)+E(total)=-1398.174 E(kin)=7338.667 temperature=501.117 | | Etotal =-8736.841 grad(E)=35.677 E(BOND)=2378.998 E(ANGL)=2047.569 | | E(DIHE)=1626.818 E(IMPR)=167.869 E(VDW )=654.904 E(ELEC)=-15676.620 | | E(HARM)=0.000 E(CDIH)=13.479 E(NCS )=0.000 E(NOE )=50.144 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 450 steps ----------------------- | E(kin)+E(total)=454.939 E(kin)=64.497 temperature=4.404 | | Etotal =455.202 grad(E)=0.670 E(BOND)=90.302 E(ANGL)=61.240 | | E(DIHE)=121.198 E(IMPR)=17.732 E(VDW )=115.791 E(ELEC)=342.451 | | E(HARM)=0.000 E(CDIH)=4.642 E(NCS )=0.000 E(NOE )=8.230 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 526780 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 528513 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 530209 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 531578 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 532836 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-2005.335 E(kin)=7359.950 temperature=502.571 | | Etotal =-9365.285 grad(E)=35.000 E(BOND)=2353.918 E(ANGL)=1998.250 | | E(DIHE)=1508.187 E(IMPR)=182.247 E(VDW )=600.098 E(ELEC)=-16070.150 | | E(HARM)=0.000 E(CDIH)=21.476 E(NCS )=0.000 E(NOE )=40.690 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1937.859 E(kin)=7337.683 temperature=501.050 | | Etotal =-9275.542 grad(E)=35.093 E(BOND)=2311.286 E(ANGL)=2036.129 | | E(DIHE)=1515.979 E(IMPR)=175.927 E(VDW )=606.647 E(ELEC)=-15981.770 | | E(HARM)=0.000 E(CDIH)=13.859 E(NCS )=0.000 E(NOE )=46.402 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.198 E(kin)=49.234 temperature=3.362 | | Etotal =64.151 grad(E)=0.411 E(BOND)=59.616 E(ANGL)=53.079 | | E(DIHE)=11.018 E(IMPR)=6.067 E(VDW )=38.079 E(ELEC)=56.757 | | E(HARM)=0.000 E(CDIH)=4.005 E(NCS )=0.000 E(NOE )=6.674 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 500 steps ----------------------------- | E(kin)+E(total)=-1452.142 E(kin)=7338.569 temperature=501.111 | | Etotal =-8790.711 grad(E)=35.619 E(BOND)=2372.227 E(ANGL)=2046.425 | | E(DIHE)=1615.734 E(IMPR)=168.674 E(VDW )=650.078 E(ELEC)=-15707.135 | | E(HARM)=0.000 E(CDIH)=13.517 E(NCS )=0.000 E(NOE )=49.769 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 500 steps ----------------------- | E(kin)+E(total)=461.104 E(kin)=63.138 temperature=4.311 | | Etotal =461.538 grad(E)=0.672 E(BOND)=90.039 E(ANGL)=60.571 | | E(DIHE)=119.741 E(IMPR)=17.103 E(VDW )=111.452 E(ELEC)=338.006 | | E(HARM)=0.000 E(CDIH)=4.584 E(NCS )=0.000 E(NOE )=8.165 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 534182 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 535832 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 537346 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 538831 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-2036.320 E(kin)=7299.105 temperature=498.416 | | Etotal =-9335.425 grad(E)=35.541 E(BOND)=2389.446 E(ANGL)=2005.616 | | E(DIHE)=1523.340 E(IMPR)=173.562 E(VDW )=612.209 E(ELEC)=-16101.223 | | E(HARM)=0.000 E(CDIH)=12.000 E(NCS )=0.000 E(NOE )=49.624 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1987.922 E(kin)=7326.851 temperature=500.311 | | Etotal =-9314.772 grad(E)=35.044 E(BOND)=2314.517 E(ANGL)=2010.512 | | E(DIHE)=1524.610 E(IMPR)=163.465 E(VDW )=627.140 E(ELEC)=-16017.175 | | E(HARM)=0.000 E(CDIH)=14.888 E(NCS )=0.000 E(NOE )=47.271 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.024 E(kin)=50.708 temperature=3.463 | | Etotal =58.523 grad(E)=0.413 E(BOND)=43.921 E(ANGL)=41.797 | | E(DIHE)=7.173 E(IMPR)=6.735 E(VDW )=29.934 E(ELEC)=52.779 | | E(HARM)=0.000 E(CDIH)=3.280 E(NCS )=0.000 E(NOE )=2.949 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 550 steps ----------------------------- | E(kin)+E(total)=-1500.849 E(kin)=7337.503 temperature=501.038 | | Etotal =-8838.353 grad(E)=35.567 E(BOND)=2366.980 E(ANGL)=2043.160 | | E(DIHE)=1607.450 E(IMPR)=168.201 E(VDW )=647.993 E(ELEC)=-15735.320 | | E(HARM)=0.000 E(CDIH)=13.641 E(NCS )=0.000 E(NOE )=49.542 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 550 steps ----------------------- | E(kin)+E(total)=465.893 E(kin)=62.202 temperature=4.247 | | Etotal =465.469 grad(E)=0.674 E(BOND)=88.434 E(ANGL)=60.006 | | E(DIHE)=117.156 E(IMPR)=16.501 E(VDW )=106.851 E(ELEC)=334.752 | | E(HARM)=0.000 E(CDIH)=4.498 E(NCS )=0.000 E(NOE )=7.869 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 540458 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 542042 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 543582 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 544894 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 546070 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-2014.557 E(kin)=7295.567 temperature=498.174 | | Etotal =-9310.124 grad(E)=34.977 E(BOND)=2323.296 E(ANGL)=2029.483 | | E(DIHE)=1495.805 E(IMPR)=159.667 E(VDW )=504.897 E(ELEC)=-15881.266 | | E(HARM)=0.000 E(CDIH)=12.737 E(NCS )=0.000 E(NOE )=45.258 | | 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)=-2027.483 E(kin)=7317.841 temperature=499.695 | | Etotal =-9345.324 grad(E)=34.942 E(BOND)=2298.872 E(ANGL)=2013.642 | | E(DIHE)=1511.841 E(IMPR)=164.502 E(VDW )=528.505 E(ELEC)=-15918.815 | | E(HARM)=0.000 E(CDIH)=13.748 E(NCS )=0.000 E(NOE )=42.382 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.528 E(kin)=42.874 temperature=2.928 | | Etotal =46.725 grad(E)=0.390 E(BOND)=53.939 E(ANGL)=36.562 | | E(DIHE)=14.674 E(IMPR)=5.764 E(VDW )=64.915 E(ELEC)=111.331 | | E(HARM)=0.000 E(CDIH)=2.740 E(NCS )=0.000 E(NOE )=4.927 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 600 steps ----------------------------- | E(kin)+E(total)=-1544.736 E(kin)=7335.865 temperature=500.926 | | Etotal =-8880.600 grad(E)=35.515 E(BOND)=2361.305 E(ANGL)=2040.700 | | E(DIHE)=1599.482 E(IMPR)=167.893 E(VDW )=638.036 E(ELEC)=-15750.612 | | E(HARM)=0.000 E(CDIH)=13.650 E(NCS )=0.000 E(NOE )=48.946 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 600 steps ----------------------- | E(kin)+E(total)=469.227 E(kin)=61.069 temperature=4.170 | | Etotal =467.356 grad(E)=0.677 E(BOND)=88.123 E(ANGL)=58.980 | | E(DIHE)=115.316 E(IMPR)=15.919 E(VDW )=109.122 E(ELEC)=326.076 | | E(HARM)=0.000 E(CDIH)=4.379 E(NCS )=0.000 E(NOE )=7.918 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 547411 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 548620 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 550013 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 551231 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-2064.814 E(kin)=7325.238 temperature=500.200 | | Etotal =-9390.052 grad(E)=35.029 E(BOND)=2317.829 E(ANGL)=2037.060 | | E(DIHE)=1492.821 E(IMPR)=172.534 E(VDW )=558.450 E(ELEC)=-16017.163 | | E(HARM)=0.000 E(CDIH)=14.144 E(NCS )=0.000 E(NOE )=34.273 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2012.746 E(kin)=7329.622 temperature=500.500 | | Etotal =-9342.369 grad(E)=34.976 E(BOND)=2296.357 E(ANGL)=2023.511 | | E(DIHE)=1496.485 E(IMPR)=162.177 E(VDW )=529.644 E(ELEC)=-15912.793 | | E(HARM)=0.000 E(CDIH)=17.589 E(NCS )=0.000 E(NOE )=44.661 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.892 E(kin)=32.851 temperature=2.243 | | Etotal =46.304 grad(E)=0.234 E(BOND)=57.490 E(ANGL)=24.055 | | E(DIHE)=5.513 E(IMPR)=3.710 E(VDW )=19.166 E(ELEC)=59.246 | | E(HARM)=0.000 E(CDIH)=5.361 E(NCS )=0.000 E(NOE )=9.492 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 650 steps ----------------------------- | E(kin)+E(total)=-1580.736 E(kin)=7335.385 temperature=500.893 | | Etotal =-8916.121 grad(E)=35.473 E(BOND)=2356.309 E(ANGL)=2039.378 | | E(DIHE)=1591.560 E(IMPR)=167.453 E(VDW )=629.698 E(ELEC)=-15763.087 | | E(HARM)=0.000 E(CDIH)=13.953 E(NCS )=0.000 E(NOE )=48.616 | | 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 650 steps ----------------------- | E(kin)+E(total)=467.814 E(kin)=59.399 temperature=4.056 | | Etotal =465.752 grad(E)=0.669 E(BOND)=87.876 E(ANGL)=57.241 | | E(DIHE)=114.151 E(IMPR)=15.404 E(VDW )=108.876 E(ELEC)=316.677 | | E(HARM)=0.000 E(CDIH)=4.584 E(NCS )=0.000 E(NOE )=8.131 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 552874 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 554057 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555616 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556767 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558353 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-2238.438 E(kin)=7212.007 temperature=492.469 | | Etotal =-9450.445 grad(E)=34.972 E(BOND)=2365.543 E(ANGL)=2010.563 | | E(DIHE)=1510.788 E(IMPR)=170.463 E(VDW )=576.335 E(ELEC)=-16137.344 | | E(HARM)=0.000 E(CDIH)=7.937 E(NCS )=0.000 E(NOE )=45.270 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2166.125 E(kin)=7340.835 temperature=501.266 | | Etotal =-9506.960 grad(E)=34.808 E(BOND)=2288.074 E(ANGL)=1994.710 | | E(DIHE)=1503.693 E(IMPR)=169.656 E(VDW )=540.970 E(ELEC)=-16059.678 | | E(HARM)=0.000 E(CDIH)=13.066 E(NCS )=0.000 E(NOE )=42.548 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=64.548 E(kin)=40.983 temperature=2.799 | | Etotal =68.120 grad(E)=0.174 E(BOND)=51.195 E(ANGL)=33.385 | | E(DIHE)=8.166 E(IMPR)=4.270 E(VDW )=31.629 E(ELEC)=51.652 | | E(HARM)=0.000 E(CDIH)=4.444 E(NCS )=0.000 E(NOE )=4.769 | | 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 700 steps ----------------------------- | E(kin)+E(total)=-1622.550 E(kin)=7335.774 temperature=500.920 | | Etotal =-8958.324 grad(E)=35.426 E(BOND)=2351.435 E(ANGL)=2036.187 | | E(DIHE)=1585.283 E(IMPR)=167.610 E(VDW )=623.360 E(ELEC)=-15784.272 | | E(HARM)=0.000 E(CDIH)=13.890 E(NCS )=0.000 E(NOE )=48.183 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 700 steps ----------------------- | E(kin)+E(total)=475.651 E(kin)=58.294 temperature=3.981 | | Etotal =474.253 grad(E)=0.669 E(BOND)=87.559 E(ANGL)=57.047 | | E(DIHE)=112.324 E(IMPR)=14.899 E(VDW )=107.708 E(ELEC)=314.875 | | E(HARM)=0.000 E(CDIH)=4.580 E(NCS )=0.000 E(NOE )=8.090 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 559643 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560675 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561845 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563101 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-2172.301 E(kin)=7302.551 temperature=498.651 | | Etotal =-9474.852 grad(E)=35.529 E(BOND)=2347.201 E(ANGL)=2024.656 | | E(DIHE)=1518.208 E(IMPR)=178.982 E(VDW )=596.241 E(ELEC)=-16217.263 | | E(HARM)=0.000 E(CDIH)=14.339 E(NCS )=0.000 E(NOE )=62.785 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2115.072 E(kin)=7318.268 temperature=499.725 | | Etotal =-9433.340 grad(E)=34.916 E(BOND)=2302.413 E(ANGL)=2012.362 | | E(DIHE)=1532.893 E(IMPR)=170.309 E(VDW )=562.537 E(ELEC)=-16078.201 | | E(HARM)=0.000 E(CDIH)=11.662 E(NCS )=0.000 E(NOE )=52.686 | | 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)=62.721 E(kin)=69.481 temperature=4.744 | | Etotal =84.503 grad(E)=0.397 E(BOND)=52.731 E(ANGL)=36.019 | | E(DIHE)=9.688 E(IMPR)=4.104 E(VDW )=12.696 E(ELEC)=88.483 | | E(HARM)=0.000 E(CDIH)=2.777 E(NCS )=0.000 E(NOE )=10.408 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 750 steps ----------------------------- | E(kin)+E(total)=-1655.385 E(kin)=7334.607 temperature=500.840 | | Etotal =-8989.992 grad(E)=35.392 E(BOND)=2348.167 E(ANGL)=2034.599 | | E(DIHE)=1581.791 E(IMPR)=167.790 E(VDW )=619.305 E(ELEC)=-15803.867 | | E(HARM)=0.000 E(CDIH)=13.741 E(NCS )=0.000 E(NOE )=48.483 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 750 steps ----------------------- | E(kin)+E(total)=475.938 E(kin)=59.267 temperature=4.047 | | Etotal =473.748 grad(E)=0.667 E(BOND)=86.547 E(ANGL)=56.207 | | E(DIHE)=109.328 E(IMPR)=14.448 E(VDW )=105.207 E(ELEC)=313.742 | | E(HARM)=0.000 E(CDIH)=4.517 E(NCS )=0.000 E(NOE )=8.341 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 564016 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565121 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566464 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567481 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568665 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-2385.173 E(kin)=7267.084 temperature=496.229 | | Etotal =-9652.257 grad(E)=34.779 E(BOND)=2327.730 E(ANGL)=2006.910 | | E(DIHE)=1492.445 E(IMPR)=163.613 E(VDW )=523.994 E(ELEC)=-16214.228 | | E(HARM)=0.000 E(CDIH)=10.876 E(NCS )=0.000 E(NOE )=36.403 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2286.338 E(kin)=7346.572 temperature=501.657 | | Etotal =-9632.910 grad(E)=34.698 E(BOND)=2285.530 E(ANGL)=2001.624 | | E(DIHE)=1503.206 E(IMPR)=165.862 E(VDW )=557.362 E(ELEC)=-16209.297 | | E(HARM)=0.000 E(CDIH)=12.784 E(NCS )=0.000 E(NOE )=50.019 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=51.113 E(kin)=40.297 temperature=2.752 | | Etotal =62.351 grad(E)=0.286 E(BOND)=49.965 E(ANGL)=33.668 | | E(DIHE)=14.009 E(IMPR)=8.181 E(VDW )=65.117 E(ELEC)=61.816 | | E(HARM)=0.000 E(CDIH)=4.090 E(NCS )=0.000 E(NOE )=6.370 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 800 steps ----------------------------- | E(kin)+E(total)=-1694.819 E(kin)=7335.355 temperature=500.891 | | Etotal =-9030.174 grad(E)=35.348 E(BOND)=2344.252 E(ANGL)=2032.538 | | E(DIHE)=1576.879 E(IMPR)=167.670 E(VDW )=615.434 E(ELEC)=-15829.207 | | E(HARM)=0.000 E(CDIH)=13.681 E(NCS )=0.000 E(NOE )=48.579 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 800 steps ----------------------- | E(kin)+E(total)=485.643 E(kin)=58.335 temperature=3.983 | | Etotal =484.637 grad(E)=0.671 E(BOND)=86.070 E(ANGL)=55.645 | | E(DIHE)=107.609 E(IMPR)=14.146 E(VDW )=104.243 E(ELEC)=319.613 | | E(HARM)=0.000 E(CDIH)=4.497 E(NCS )=0.000 E(NOE )=8.240 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 569816 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570882 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571952 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572974 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-2345.586 E(kin)=7366.038 temperature=502.986 | | Etotal =-9711.624 grad(E)=34.552 E(BOND)=2291.985 E(ANGL)=1982.145 | | E(DIHE)=1487.463 E(IMPR)=167.831 E(VDW )=513.376 E(ELEC)=-16216.329 | | E(HARM)=0.000 E(CDIH)=10.420 E(NCS )=0.000 E(NOE )=51.484 | | 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)=-2360.271 E(kin)=7318.584 temperature=499.746 | | Etotal =-9678.856 grad(E)=34.654 E(BOND)=2280.645 E(ANGL)=1970.562 | | E(DIHE)=1498.718 E(IMPR)=169.000 E(VDW )=554.543 E(ELEC)=-16216.269 | | E(HARM)=0.000 E(CDIH)=15.291 E(NCS )=0.000 E(NOE )=48.655 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.750 E(kin)=40.474 temperature=2.764 | | Etotal =41.882 grad(E)=0.224 E(BOND)=52.009 E(ANGL)=28.903 | | E(DIHE)=7.992 E(IMPR)=3.997 E(VDW )=26.450 E(ELEC)=50.146 | | E(HARM)=0.000 E(CDIH)=4.635 E(NCS )=0.000 E(NOE )=5.183 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 850 steps ----------------------------- | E(kin)+E(total)=-1733.963 E(kin)=7334.368 temperature=500.824 | | Etotal =-9068.332 grad(E)=35.307 E(BOND)=2340.510 E(ANGL)=2028.892 | | E(DIHE)=1572.282 E(IMPR)=167.748 E(VDW )=611.852 E(ELEC)=-15851.975 | | E(HARM)=0.000 E(CDIH)=13.776 E(NCS )=0.000 E(NOE )=48.583 | | 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 850 steps ----------------------- | E(kin)+E(total)=496.501 E(kin)=57.573 temperature=3.931 | | Etotal =494.425 grad(E)=0.673 E(BOND)=85.764 E(ANGL)=56.356 | | E(DIHE)=106.021 E(IMPR)=13.761 E(VDW )=102.341 E(ELEC)=323.397 | | E(HARM)=0.000 E(CDIH)=4.521 E(NCS )=0.000 E(NOE )=8.092 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 573894 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574707 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575098 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576019 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576391 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-2140.290 E(kin)=7334.360 temperature=500.823 | | Etotal =-9474.650 grad(E)=34.881 E(BOND)=2304.748 E(ANGL)=2003.573 | | E(DIHE)=1518.129 E(IMPR)=162.948 E(VDW )=443.412 E(ELEC)=-15974.719 | | E(HARM)=0.000 E(CDIH)=17.562 E(NCS )=0.000 E(NOE )=49.699 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2235.447 E(kin)=7297.242 temperature=498.289 | | Etotal =-9532.689 grad(E)=34.816 E(BOND)=2281.947 E(ANGL)=1977.315 | | E(DIHE)=1497.686 E(IMPR)=164.852 E(VDW )=466.308 E(ELEC)=-15984.362 | | E(HARM)=0.000 E(CDIH)=14.886 E(NCS )=0.000 E(NOE )=48.678 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=69.236 E(kin)=39.579 temperature=2.703 | | Etotal =73.640 grad(E)=0.307 E(BOND)=47.522 E(ANGL)=27.816 | | E(DIHE)=10.928 E(IMPR)=8.099 E(VDW )=39.192 E(ELEC)=110.141 | | E(HARM)=0.000 E(CDIH)=4.605 E(NCS )=0.000 E(NOE )=8.056 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 900 steps ----------------------------- | E(kin)+E(total)=-1761.824 E(kin)=7332.306 temperature=500.683 | | Etotal =-9094.129 grad(E)=35.280 E(BOND)=2337.257 E(ANGL)=2026.027 | | E(DIHE)=1568.137 E(IMPR)=167.587 E(VDW )=603.766 E(ELEC)=-15859.330 | | E(HARM)=0.000 E(CDIH)=13.838 E(NCS )=0.000 E(NOE )=48.588 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 900 steps ----------------------- | E(kin)+E(total)=496.266 E(kin)=57.357 temperature=3.917 | | Etotal =492.433 grad(E)=0.668 E(BOND)=85.160 E(ANGL)=56.410 | | E(DIHE)=104.473 E(IMPR)=13.525 E(VDW )=105.303 E(ELEC)=316.810 | | E(HARM)=0.000 E(CDIH)=4.533 E(NCS )=0.000 E(NOE )=8.090 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 576767 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577338 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578044 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578477 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-2293.073 E(kin)=7455.127 temperature=509.070 | | Etotal =-9748.200 grad(E)=34.369 E(BOND)=2221.539 E(ANGL)=2000.792 | | E(DIHE)=1481.899 E(IMPR)=154.357 E(VDW )=529.547 E(ELEC)=-16189.435 | | E(HARM)=0.000 E(CDIH)=13.817 E(NCS )=0.000 E(NOE )=39.284 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2277.939 E(kin)=7342.507 temperature=501.380 | | Etotal =-9620.446 grad(E)=34.774 E(BOND)=2292.455 E(ANGL)=1959.272 | | E(DIHE)=1497.121 E(IMPR)=151.639 E(VDW )=489.050 E(ELEC)=-16076.738 | | E(HARM)=0.000 E(CDIH)=13.071 E(NCS )=0.000 E(NOE )=53.683 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=48.121 E(kin)=56.734 temperature=3.874 | | Etotal =55.354 grad(E)=0.340 E(BOND)=41.276 E(ANGL)=45.957 | | E(DIHE)=15.527 E(IMPR)=6.255 E(VDW )=33.723 E(ELEC)=67.628 | | E(HARM)=0.000 E(CDIH)=4.032 E(NCS )=0.000 E(NOE )=6.613 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 950 steps ----------------------------- | E(kin)+E(total)=-1788.988 E(kin)=7332.843 temperature=500.720 | | Etotal =-9121.830 grad(E)=35.253 E(BOND)=2334.899 E(ANGL)=2022.514 | | E(DIHE)=1564.400 E(IMPR)=166.748 E(VDW )=597.728 E(ELEC)=-15870.772 | | E(HARM)=0.000 E(CDIH)=13.797 E(NCS )=0.000 E(NOE )=48.857 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 950 steps ----------------------- | E(kin)+E(total)=496.710 E(kin)=57.370 temperature=3.917 | | Etotal =493.661 grad(E)=0.664 E(BOND)=84.026 E(ANGL)=57.862 | | E(DIHE)=102.977 E(IMPR)=13.713 E(VDW )=105.930 E(ELEC)=312.544 | | E(HARM)=0.000 E(CDIH)=4.511 E(NCS )=0.000 E(NOE )=8.100 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 579070 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579409 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579647 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579919 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-2329.129 E(kin)=7341.294 temperature=501.297 | | Etotal =-9670.423 grad(E)=34.399 E(BOND)=2226.387 E(ANGL)=1960.164 | | E(DIHE)=1482.675 E(IMPR)=147.408 E(VDW )=475.525 E(ELEC)=-16014.706 | | E(HARM)=0.000 E(CDIH)=9.741 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)=-2357.461 E(kin)=7324.636 temperature=500.159 | | Etotal =-9682.097 grad(E)=34.719 E(BOND)=2282.646 E(ANGL)=1988.772 | | E(DIHE)=1482.843 E(IMPR)=157.410 E(VDW )=564.038 E(ELEC)=-16218.782 | | E(HARM)=0.000 E(CDIH)=14.933 E(NCS )=0.000 E(NOE )=46.044 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.229 E(kin)=48.315 temperature=3.299 | | Etotal =53.163 grad(E)=0.342 E(BOND)=39.681 E(ANGL)=44.036 | | E(DIHE)=6.040 E(IMPR)=7.072 E(VDW )=53.561 E(ELEC)=56.171 | | E(HARM)=0.000 E(CDIH)=4.522 E(NCS )=0.000 E(NOE )=10.012 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1000 steps ----------------------------- | E(kin)+E(total)=-1817.411 E(kin)=7332.432 temperature=500.692 | | Etotal =-9149.844 grad(E)=35.227 E(BOND)=2332.286 E(ANGL)=2020.827 | | E(DIHE)=1560.322 E(IMPR)=166.281 E(VDW )=596.044 E(ELEC)=-15888.173 | | E(HARM)=0.000 E(CDIH)=13.854 E(NCS )=0.000 E(NOE )=48.716 | | 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 1000 steps ----------------------- | E(kin)+E(total)=499.781 E(kin)=56.980 temperature=3.891 | | Etotal =496.555 grad(E)=0.662 E(BOND)=83.161 E(ANGL)=57.720 | | E(DIHE)=101.941 E(IMPR)=13.612 E(VDW )=104.199 E(ELEC)=314.181 | | E(HARM)=0.000 E(CDIH)=4.519 E(NCS )=0.000 E(NOE )=8.229 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 580316 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580730 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580901 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581063 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581246 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-2334.095 E(kin)=7331.553 temperature=500.632 | | Etotal =-9665.647 grad(E)=34.608 E(BOND)=2211.595 E(ANGL)=1936.248 | | E(DIHE)=1475.850 E(IMPR)=148.911 E(VDW )=403.372 E(ELEC)=-15910.663 | | E(HARM)=0.000 E(CDIH)=23.152 E(NCS )=0.000 E(NOE )=45.889 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2353.086 E(kin)=7322.271 temperature=499.998 | | Etotal =-9675.357 grad(E)=34.803 E(BOND)=2285.008 E(ANGL)=1961.654 | | E(DIHE)=1489.688 E(IMPR)=150.056 E(VDW )=390.485 E(ELEC)=-16009.285 | | E(HARM)=0.000 E(CDIH)=16.055 E(NCS )=0.000 E(NOE )=40.981 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.151 E(kin)=51.792 temperature=3.537 | | Etotal =63.128 grad(E)=0.218 E(BOND)=35.361 E(ANGL)=30.386 | | E(DIHE)=4.721 E(IMPR)=4.350 E(VDW )=32.603 E(ELEC)=32.846 | | E(HARM)=0.000 E(CDIH)=4.430 E(NCS )=0.000 E(NOE )=6.079 | | 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 1050 steps ----------------------------- | E(kin)+E(total)=-1842.920 E(kin)=7331.948 temperature=500.659 | | Etotal =-9174.868 grad(E)=35.207 E(BOND)=2330.035 E(ANGL)=2018.009 | | E(DIHE)=1556.958 E(IMPR)=165.508 E(VDW )=586.255 E(ELEC)=-15893.940 | | E(HARM)=0.000 E(CDIH)=13.959 E(NCS )=0.000 E(NOE )=48.348 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1050 steps ----------------------- | E(kin)+E(total)=500.988 E(kin)=56.785 temperature=3.878 | | Etotal =497.534 grad(E)=0.654 E(BOND)=82.142 E(ANGL)=58.101 | | E(DIHE)=100.620 E(IMPR)=13.759 E(VDW )=110.938 E(ELEC)=307.776 | | E(HARM)=0.000 E(CDIH)=4.539 E(NCS )=0.000 E(NOE )=8.304 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 581534 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581700 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581880 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582085 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-2411.173 E(kin)=7327.018 temperature=500.322 | | Etotal =-9738.191 grad(E)=34.763 E(BOND)=2214.509 E(ANGL)=1992.871 | | E(DIHE)=1470.727 E(IMPR)=169.784 E(VDW )=429.895 E(ELEC)=-16083.623 | | E(HARM)=0.000 E(CDIH)=14.317 E(NCS )=0.000 E(NOE )=53.328 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2313.630 E(kin)=7332.803 temperature=500.717 | | Etotal =-9646.433 grad(E)=34.907 E(BOND)=2290.859 E(ANGL)=1972.234 | | E(DIHE)=1474.952 E(IMPR)=153.288 E(VDW )=469.418 E(ELEC)=-16072.331 | | E(HARM)=0.000 E(CDIH)=14.734 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=54.612 E(kin)=42.759 temperature=2.920 | | Etotal =75.178 grad(E)=0.219 E(BOND)=36.080 E(ANGL)=21.563 | | E(DIHE)=4.842 E(IMPR)=7.376 E(VDW )=25.350 E(ELEC)=76.734 | | E(HARM)=0.000 E(CDIH)=4.853 E(NCS )=0.000 E(NOE )=5.293 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1100 steps ----------------------------- | E(kin)+E(total)=-1864.315 E(kin)=7331.987 temperature=500.661 | | Etotal =-9196.303 grad(E)=35.193 E(BOND)=2328.254 E(ANGL)=2015.928 | | E(DIHE)=1553.231 E(IMPR)=164.953 E(VDW )=580.945 E(ELEC)=-15902.049 | | E(HARM)=0.000 E(CDIH)=13.994 E(NCS )=0.000 E(NOE )=48.442 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1100 steps ----------------------- | E(kin)+E(total)=499.329 E(kin)=56.223 temperature=3.839 | | Etotal =496.179 grad(E)=0.644 E(BOND)=81.033 E(ANGL)=57.744 | | E(DIHE)=99.785 E(IMPR)=13.771 E(VDW )=111.218 E(ELEC)=303.428 | | E(HARM)=0.000 E(CDIH)=4.556 E(NCS )=0.000 E(NOE )=8.203 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 582248 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582329 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582067 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582229 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582336 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-2359.198 E(kin)=7284.518 temperature=497.420 | | Etotal =-9643.715 grad(E)=35.047 E(BOND)=2273.458 E(ANGL)=2034.143 | | E(DIHE)=1493.844 E(IMPR)=159.950 E(VDW )=407.917 E(ELEC)=-16069.545 | | E(HARM)=0.000 E(CDIH)=11.701 E(NCS )=0.000 E(NOE )=44.818 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2391.413 E(kin)=7314.906 temperature=499.495 | | Etotal =-9706.318 grad(E)=34.827 E(BOND)=2275.396 E(ANGL)=1986.279 | | E(DIHE)=1479.041 E(IMPR)=168.744 E(VDW )=381.824 E(ELEC)=-16052.281 | | E(HARM)=0.000 E(CDIH)=13.924 E(NCS )=0.000 E(NOE )=40.754 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.960 E(kin)=47.495 temperature=3.243 | | Etotal =59.159 grad(E)=0.183 E(BOND)=40.223 E(ANGL)=27.454 | | E(DIHE)=12.889 E(IMPR)=7.218 E(VDW )=25.010 E(ELEC)=51.969 | | E(HARM)=0.000 E(CDIH)=3.822 E(NCS )=0.000 E(NOE )=7.264 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1150 steps ----------------------------- | E(kin)+E(total)=-1887.233 E(kin)=7331.245 temperature=500.611 | | Etotal =-9218.477 grad(E)=35.177 E(BOND)=2325.956 E(ANGL)=2014.639 | | E(DIHE)=1550.005 E(IMPR)=165.118 E(VDW )=572.287 E(ELEC)=-15908.581 | | E(HARM)=0.000 E(CDIH)=13.991 E(NCS )=0.000 E(NOE )=48.107 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1150 steps ----------------------- | E(kin)+E(total)=500.116 E(kin)=55.981 temperature=3.823 | | Etotal =496.447 grad(E)=0.635 E(BOND)=80.420 E(ANGL)=57.085 | | E(DIHE)=98.794 E(IMPR)=13.574 E(VDW )=116.223 E(ELEC)=298.533 | | E(HARM)=0.000 E(CDIH)=4.527 E(NCS )=0.000 E(NOE )=8.313 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 582405 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582268 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582153 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582278 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-2410.021 E(kin)=7388.682 temperature=504.533 | | Etotal =-9798.703 grad(E)=34.637 E(BOND)=2272.526 E(ANGL)=1943.315 | | E(DIHE)=1485.156 E(IMPR)=161.977 E(VDW )=503.800 E(ELEC)=-16230.005 | | E(HARM)=0.000 E(CDIH)=9.657 E(NCS )=0.000 E(NOE )=54.871 | | 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)=-2361.097 E(kin)=7331.112 temperature=500.602 | | Etotal =-9692.209 grad(E)=34.812 E(BOND)=2277.211 E(ANGL)=1961.580 | | E(DIHE)=1501.010 E(IMPR)=156.250 E(VDW )=436.046 E(ELEC)=-16086.451 | | E(HARM)=0.000 E(CDIH)=12.297 E(NCS )=0.000 E(NOE )=49.849 | | 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 50 steps ----------------------- | E(kin)+E(total)=11.579 E(kin)=41.547 temperature=2.837 | | Etotal =47.509 grad(E)=0.314 E(BOND)=40.834 E(ANGL)=26.511 | | E(DIHE)=11.782 E(IMPR)=3.894 E(VDW )=31.738 E(ELEC)=58.269 | | E(HARM)=0.000 E(CDIH)=3.577 E(NCS )=0.000 E(NOE )=6.783 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1200 steps ----------------------------- | E(kin)+E(total)=-1906.977 E(kin)=7331.239 temperature=500.610 | | Etotal =-9238.216 grad(E)=35.162 E(BOND)=2323.925 E(ANGL)=2012.428 | | E(DIHE)=1547.964 E(IMPR)=164.748 E(VDW )=566.610 E(ELEC)=-15915.992 | | E(HARM)=0.000 E(CDIH)=13.921 E(NCS )=0.000 E(NOE )=48.180 | | 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 1200 steps ----------------------- | E(kin)+E(total)=498.665 E(kin)=55.454 temperature=3.787 | | Etotal =495.223 grad(E)=0.630 E(BOND)=79.764 E(ANGL)=57.137 | | E(DIHE)=97.238 E(IMPR)=13.430 E(VDW )=117.167 E(ELEC)=294.641 | | E(HARM)=0.000 E(CDIH)=4.504 E(NCS )=0.000 E(NOE )=8.263 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 582331 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582305 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582292 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582391 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-2397.761 E(kin)=7261.598 temperature=495.855 | | Etotal =-9659.358 grad(E)=35.018 E(BOND)=2308.970 E(ANGL)=1901.380 | | E(DIHE)=1498.885 E(IMPR)=145.174 E(VDW )=403.041 E(ELEC)=-15981.742 | | E(HARM)=0.000 E(CDIH)=20.845 E(NCS )=0.000 E(NOE )=44.088 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2453.017 E(kin)=7318.259 temperature=499.724 | | Etotal =-9771.276 grad(E)=34.771 E(BOND)=2276.034 E(ANGL)=1935.141 | | E(DIHE)=1493.456 E(IMPR)=155.100 E(VDW )=472.668 E(ELEC)=-16159.174 | | E(HARM)=0.000 E(CDIH)=13.932 E(NCS )=0.000 E(NOE )=41.568 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.247 E(kin)=45.113 temperature=3.081 | | Etotal =58.521 grad(E)=0.181 E(BOND)=31.827 E(ANGL)=41.880 | | E(DIHE)=8.784 E(IMPR)=9.193 E(VDW )=58.537 E(ELEC)=110.777 | | E(HARM)=0.000 E(CDIH)=4.659 E(NCS )=0.000 E(NOE )=8.936 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1250 steps ----------------------------- | E(kin)+E(total)=-1928.819 E(kin)=7330.720 temperature=500.575 | | Etotal =-9259.539 grad(E)=35.146 E(BOND)=2322.009 E(ANGL)=2009.337 | | E(DIHE)=1545.783 E(IMPR)=164.362 E(VDW )=562.853 E(ELEC)=-15925.719 | | E(HARM)=0.000 E(CDIH)=13.921 E(NCS )=0.000 E(NOE )=47.915 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1250 steps ----------------------- | E(kin)+E(total)=500.231 E(kin)=55.137 temperature=3.765 | | Etotal =496.472 grad(E)=0.623 E(BOND)=78.971 E(ANGL)=58.597 | | E(DIHE)=95.886 E(IMPR)=13.420 E(VDW )=116.854 E(ELEC)=293.432 | | E(HARM)=0.000 E(CDIH)=4.510 E(NCS )=0.000 E(NOE )=8.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 582409 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582211 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582314 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582451 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582322 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-2221.221 E(kin)=7283.168 temperature=497.328 | | Etotal =-9504.389 grad(E)=35.443 E(BOND)=2353.132 E(ANGL)=1964.297 | | E(DIHE)=1503.347 E(IMPR)=174.430 E(VDW )=365.953 E(ELEC)=-15925.004 | | E(HARM)=0.000 E(CDIH)=14.500 E(NCS )=0.000 E(NOE )=44.957 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2319.563 E(kin)=7301.335 temperature=498.568 | | Etotal =-9620.899 grad(E)=34.982 E(BOND)=2286.857 E(ANGL)=1962.081 | | E(DIHE)=1494.007 E(IMPR)=160.617 E(VDW )=390.676 E(ELEC)=-15971.831 | | E(HARM)=0.000 E(CDIH)=15.532 E(NCS )=0.000 E(NOE )=41.163 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=55.099 E(kin)=43.377 temperature=2.962 | | Etotal =72.456 grad(E)=0.328 E(BOND)=37.560 E(ANGL)=36.413 | | E(DIHE)=5.543 E(IMPR)=5.829 E(VDW )=20.854 E(ELEC)=42.346 | | E(HARM)=0.000 E(CDIH)=3.947 E(NCS )=0.000 E(NOE )=5.120 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1300 steps ----------------------------- | E(kin)+E(total)=-1943.847 E(kin)=7329.590 temperature=500.498 | | Etotal =-9273.437 grad(E)=35.140 E(BOND)=2320.657 E(ANGL)=2007.519 | | E(DIHE)=1543.792 E(IMPR)=164.218 E(VDW )=556.231 E(ELEC)=-15927.493 | | E(HARM)=0.000 E(CDIH)=13.983 E(NCS )=0.000 E(NOE )=47.656 | | 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 1300 steps ----------------------- | E(kin)+E(total)=496.357 E(kin)=55.022 temperature=3.757 | | Etotal =491.971 grad(E)=0.615 E(BOND)=78.080 E(ANGL)=58.610 | | E(DIHE)=94.556 E(IMPR)=13.229 E(VDW )=119.343 E(ELEC)=287.990 | | E(HARM)=0.000 E(CDIH)=4.501 E(NCS )=0.000 E(NOE )=8.390 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 582161 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582027 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582208 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582404 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-2305.789 E(kin)=7299.551 temperature=498.446 | | Etotal =-9605.340 grad(E)=34.901 E(BOND)=2345.062 E(ANGL)=1955.241 | | E(DIHE)=1501.374 E(IMPR)=164.292 E(VDW )=343.675 E(ELEC)=-15954.242 | | E(HARM)=0.000 E(CDIH)=5.940 E(NCS )=0.000 E(NOE )=33.318 | | 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)=-2235.340 E(kin)=7331.680 temperature=500.640 | | Etotal =-9567.021 grad(E)=35.037 E(BOND)=2291.969 E(ANGL)=1996.201 | | E(DIHE)=1498.843 E(IMPR)=165.824 E(VDW )=336.786 E(ELEC)=-15914.836 | | E(HARM)=0.000 E(CDIH)=13.424 E(NCS )=0.000 E(NOE )=44.767 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.097 E(kin)=42.771 temperature=2.921 | | Etotal =53.749 grad(E)=0.263 E(BOND)=42.195 E(ANGL)=29.611 | | E(DIHE)=8.830 E(IMPR)=3.404 E(VDW )=14.020 E(ELEC)=35.893 | | E(HARM)=0.000 E(CDIH)=4.660 E(NCS )=0.000 E(NOE )=7.539 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1350 steps ----------------------------- | E(kin)+E(total)=-1954.643 E(kin)=7329.667 temperature=500.503 | | Etotal =-9284.311 grad(E)=35.136 E(BOND)=2319.595 E(ANGL)=2007.100 | | E(DIHE)=1542.127 E(IMPR)=164.278 E(VDW )=548.103 E(ELEC)=-15927.024 | | E(HARM)=0.000 E(CDIH)=13.962 E(NCS )=0.000 E(NOE )=47.549 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1350 steps ----------------------- | E(kin)+E(total)=490.213 E(kin)=54.619 temperature=3.730 | | Etotal =486.058 grad(E)=0.606 E(BOND)=77.240 E(ANGL)=57.835 | | E(DIHE)=93.192 E(IMPR)=13.001 E(VDW )=124.258 E(ELEC)=282.701 | | E(HARM)=0.000 E(CDIH)=4.508 E(NCS )=0.000 E(NOE )=8.378 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 582421 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582459 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582114 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582087 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581983 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-2307.605 E(kin)=7275.980 temperature=496.837 | | Etotal =-9583.585 grad(E)=35.173 E(BOND)=2313.425 E(ANGL)=1930.983 | | E(DIHE)=1483.228 E(IMPR)=171.773 E(VDW )=468.768 E(ELEC)=-15996.614 | | E(HARM)=0.000 E(CDIH)=9.891 E(NCS )=0.000 E(NOE )=34.959 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2308.314 E(kin)=7323.712 temperature=500.096 | | Etotal =-9632.027 grad(E)=34.942 E(BOND)=2284.654 E(ANGL)=1947.750 | | E(DIHE)=1487.993 E(IMPR)=168.412 E(VDW )=448.710 E(ELEC)=-16021.653 | | E(HARM)=0.000 E(CDIH)=11.595 E(NCS )=0.000 E(NOE )=40.513 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.768 E(kin)=45.981 temperature=3.140 | | Etotal =50.300 grad(E)=0.378 E(BOND)=39.222 E(ANGL)=33.254 | | E(DIHE)=11.444 E(IMPR)=5.462 E(VDW )=35.683 E(ELEC)=38.297 | | E(HARM)=0.000 E(CDIH)=4.934 E(NCS )=0.000 E(NOE )=5.913 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1400 steps ----------------------------- | E(kin)+E(total)=-1967.274 E(kin)=7329.454 temperature=500.488 | | Etotal =-9296.729 grad(E)=35.129 E(BOND)=2318.347 E(ANGL)=2004.980 | | E(DIHE)=1540.194 E(IMPR)=164.425 E(VDW )=544.553 E(ELEC)=-15930.404 | | E(HARM)=0.000 E(CDIH)=13.878 E(NCS )=0.000 E(NOE )=47.297 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1400 steps ----------------------- | E(kin)+E(total)=485.849 E(kin)=54.345 temperature=3.711 | | Etotal =481.735 grad(E)=0.600 E(BOND)=76.485 E(ANGL)=58.192 | | E(DIHE)=92.087 E(IMPR)=12.832 E(VDW )=123.589 E(ELEC)=278.256 | | E(HARM)=0.000 E(CDIH)=4.545 E(NCS )=0.000 E(NOE )=8.405 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 581904 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581523 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581227 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580869 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-2256.395 E(kin)=7344.959 temperature=501.547 | | Etotal =-9601.353 grad(E)=35.004 E(BOND)=2309.865 E(ANGL)=1961.462 | | E(DIHE)=1502.134 E(IMPR)=175.170 E(VDW )=362.698 E(ELEC)=-15962.189 | | E(HARM)=0.000 E(CDIH)=9.349 E(NCS )=0.000 E(NOE )=40.159 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2233.499 E(kin)=7317.044 temperature=499.641 | | Etotal =-9550.543 grad(E)=35.013 E(BOND)=2294.611 E(ANGL)=1945.472 | | E(DIHE)=1494.336 E(IMPR)=172.042 E(VDW )=448.302 E(ELEC)=-15958.243 | | E(HARM)=0.000 E(CDIH)=11.934 E(NCS )=0.000 E(NOE )=41.004 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.167 E(kin)=38.357 temperature=2.619 | | Etotal =41.403 grad(E)=0.216 E(BOND)=41.687 E(ANGL)=33.612 | | E(DIHE)=7.959 E(IMPR)=5.540 E(VDW )=72.392 E(ELEC)=67.611 | | E(HARM)=0.000 E(CDIH)=3.184 E(NCS )=0.000 E(NOE )=5.384 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1450 steps ----------------------------- | E(kin)+E(total)=-1976.455 E(kin)=7329.027 temperature=500.459 | | Etotal =-9305.481 grad(E)=35.125 E(BOND)=2317.528 E(ANGL)=2002.928 | | E(DIHE)=1538.612 E(IMPR)=164.688 E(VDW )=541.234 E(ELEC)=-15931.364 | | E(HARM)=0.000 E(CDIH)=13.811 E(NCS )=0.000 E(NOE )=47.080 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1450 steps ----------------------- | E(kin)+E(total)=479.901 E(kin)=53.920 temperature=3.682 | | Etotal =475.679 grad(E)=0.591 E(BOND)=75.676 E(ANGL)=58.535 | | E(DIHE)=90.884 E(IMPR)=12.727 E(VDW )=123.437 E(ELEC)=273.752 | | E(HARM)=0.000 E(CDIH)=4.519 E(NCS )=0.000 E(NOE )=8.398 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 580422 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580127 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580071 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579877 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-2305.764 E(kin)=7317.384 temperature=499.664 | | Etotal =-9623.148 grad(E)=34.848 E(BOND)=2318.884 E(ANGL)=1962.455 | | E(DIHE)=1502.710 E(IMPR)=159.557 E(VDW )=379.457 E(ELEC)=-16005.915 | | E(HARM)=0.000 E(CDIH)=17.700 E(NCS )=0.000 E(NOE )=42.004 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2257.463 E(kin)=7328.049 temperature=500.392 | | Etotal =-9585.512 grad(E)=34.930 E(BOND)=2286.110 E(ANGL)=1975.925 | | E(DIHE)=1492.066 E(IMPR)=161.543 E(VDW )=374.512 E(ELEC)=-15935.113 | | E(HARM)=0.000 E(CDIH)=14.472 E(NCS )=0.000 E(NOE )=44.974 | | 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 50 steps ----------------------- | E(kin)+E(total)=26.512 E(kin)=36.399 temperature=2.485 | | Etotal =45.565 grad(E)=0.174 E(BOND)=29.113 E(ANGL)=32.774 | | E(DIHE)=8.494 E(IMPR)=8.498 E(VDW )=29.627 E(ELEC)=33.259 | | E(HARM)=0.000 E(CDIH)=3.717 E(NCS )=0.000 E(NOE )=7.374 | | 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 1500 steps ----------------------------- | E(kin)+E(total)=-1985.822 E(kin)=7328.994 temperature=500.457 | | Etotal =-9314.815 grad(E)=35.119 E(BOND)=2316.481 E(ANGL)=2002.028 | | E(DIHE)=1537.061 E(IMPR)=164.583 E(VDW )=535.677 E(ELEC)=-15931.489 | | E(HARM)=0.000 E(CDIH)=13.833 E(NCS )=0.000 E(NOE )=47.010 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1500 steps ----------------------- | E(kin)+E(total)=474.549 E(kin)=53.429 temperature=3.648 | | Etotal =470.451 grad(E)=0.583 E(BOND)=74.807 E(ANGL)=58.064 | | E(DIHE)=89.759 E(IMPR)=12.621 E(VDW )=125.115 E(ELEC)=269.220 | | E(HARM)=0.000 E(CDIH)=4.496 E(NCS )=0.000 E(NOE )=8.374 | | 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 579940 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579886 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579859 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580110 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579986 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-2264.686 E(kin)=7288.991 temperature=497.725 | | Etotal =-9553.677 grad(E)=34.795 E(BOND)=2324.229 E(ANGL)=1978.569 | | E(DIHE)=1515.015 E(IMPR)=170.518 E(VDW )=457.177 E(ELEC)=-16040.596 | | E(HARM)=0.000 E(CDIH)=13.717 E(NCS )=0.000 E(NOE )=27.693 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2277.604 E(kin)=7316.522 temperature=499.605 | | Etotal =-9594.126 grad(E)=34.814 E(BOND)=2282.132 E(ANGL)=1999.457 | | E(DIHE)=1498.449 E(IMPR)=164.534 E(VDW )=382.599 E(ELEC)=-15975.851 | | E(HARM)=0.000 E(CDIH)=12.686 E(NCS )=0.000 E(NOE )=41.867 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.518 E(kin)=38.244 temperature=2.611 | | Etotal =39.134 grad(E)=0.221 E(BOND)=40.041 E(ANGL)=38.757 | | E(DIHE)=5.256 E(IMPR)=5.423 E(VDW )=29.674 E(ELEC)=34.311 | | E(HARM)=0.000 E(CDIH)=2.611 E(NCS )=0.000 E(NOE )=5.498 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1550 steps ----------------------------- | E(kin)+E(total)=-1995.234 E(kin)=7328.592 temperature=500.429 | | Etotal =-9323.826 grad(E)=35.109 E(BOND)=2315.373 E(ANGL)=2001.945 | | E(DIHE)=1535.815 E(IMPR)=164.582 E(VDW )=530.739 E(ELEC)=-15932.920 | | E(HARM)=0.000 E(CDIH)=13.796 E(NCS )=0.000 E(NOE )=46.844 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1550 steps ----------------------- | E(kin)+E(total)=469.682 E(kin)=53.053 temperature=3.623 | | Etotal =465.477 grad(E)=0.578 E(BOND)=74.189 E(ANGL)=57.544 | | E(DIHE)=88.568 E(IMPR)=12.454 E(VDW )=126.130 E(ELEC)=265.030 | | E(HARM)=0.000 E(CDIH)=4.452 E(NCS )=0.000 E(NOE )=8.347 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 580382 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580303 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580405 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580315 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-2151.341 E(kin)=7381.176 temperature=504.020 | | Etotal =-9532.517 grad(E)=34.837 E(BOND)=2296.041 E(ANGL)=2002.566 | | E(DIHE)=1483.631 E(IMPR)=172.016 E(VDW )=422.709 E(ELEC)=-15966.662 | | E(HARM)=0.000 E(CDIH)=12.069 E(NCS )=0.000 E(NOE )=45.112 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2188.871 E(kin)=7310.921 temperature=499.223 | | Etotal =-9499.791 grad(E)=34.904 E(BOND)=2291.163 E(ANGL)=2028.668 | | E(DIHE)=1503.924 E(IMPR)=168.260 E(VDW )=399.411 E(ELEC)=-15946.479 | | E(HARM)=0.000 E(CDIH)=15.776 E(NCS )=0.000 E(NOE )=39.486 | | 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)=44.408 E(kin)=43.453 temperature=2.967 | | Etotal =55.996 grad(E)=0.279 E(BOND)=35.930 E(ANGL)=35.729 | | E(DIHE)=8.402 E(IMPR)=9.376 E(VDW )=24.990 E(ELEC)=40.890 | | E(HARM)=0.000 E(CDIH)=5.703 E(NCS )=0.000 E(NOE )=5.279 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1600 steps ----------------------------- | E(kin)+E(total)=-2001.285 E(kin)=7328.039 temperature=500.392 | | Etotal =-9329.324 grad(E)=35.102 E(BOND)=2314.616 E(ANGL)=2002.780 | | E(DIHE)=1534.819 E(IMPR)=164.696 E(VDW )=526.635 E(ELEC)=-15933.343 | | E(HARM)=0.000 E(CDIH)=13.858 E(NCS )=0.000 E(NOE )=46.614 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1600 steps ----------------------- | E(kin)+E(total)=463.577 E(kin)=52.869 temperature=3.610 | | Etotal =459.275 grad(E)=0.572 E(BOND)=73.418 E(ANGL)=57.178 | | E(DIHE)=87.362 E(IMPR)=12.386 E(VDW )=126.306 E(ELEC)=260.967 | | E(HARM)=0.000 E(CDIH)=4.510 E(NCS )=0.000 E(NOE )=8.367 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 580244 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580073 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580123 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580204 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580009 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-2288.404 E(kin)=7254.268 temperature=495.354 | | Etotal =-9542.672 grad(E)=34.860 E(BOND)=2297.488 E(ANGL)=2010.750 | | E(DIHE)=1469.372 E(IMPR)=168.978 E(VDW )=391.805 E(ELEC)=-15941.027 | | E(HARM)=0.000 E(CDIH)=23.726 E(NCS )=0.000 E(NOE )=36.235 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2261.398 E(kin)=7335.815 temperature=500.923 | | Etotal =-9597.213 grad(E)=34.826 E(BOND)=2287.320 E(ANGL)=1977.506 | | E(DIHE)=1471.232 E(IMPR)=164.786 E(VDW )=444.383 E(ELEC)=-16001.583 | | E(HARM)=0.000 E(CDIH)=16.761 E(NCS )=0.000 E(NOE )=42.382 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=53.304 E(kin)=51.012 temperature=3.483 | | Etotal =62.581 grad(E)=0.280 E(BOND)=50.667 E(ANGL)=33.835 | | E(DIHE)=7.398 E(IMPR)=7.767 E(VDW )=26.181 E(ELEC)=58.154 | | E(HARM)=0.000 E(CDIH)=3.796 E(NCS )=0.000 E(NOE )=6.259 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1650 steps ----------------------------- | E(kin)+E(total)=-2009.167 E(kin)=7328.275 temperature=500.408 | | Etotal =-9337.442 grad(E)=35.094 E(BOND)=2313.789 E(ANGL)=2002.015 | | E(DIHE)=1532.892 E(IMPR)=164.699 E(VDW )=524.142 E(ELEC)=-15935.411 | | E(HARM)=0.000 E(CDIH)=13.946 E(NCS )=0.000 E(NOE )=46.486 | | 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 1650 steps ----------------------- | E(kin)+E(total)=458.766 E(kin)=52.831 temperature=3.608 | | Etotal =454.719 grad(E)=0.567 E(BOND)=72.983 E(ANGL)=56.778 | | E(DIHE)=86.726 E(IMPR)=12.272 E(VDW )=125.257 E(ELEC)=257.447 | | E(HARM)=0.000 E(CDIH)=4.517 E(NCS )=0.000 E(NOE )=8.342 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 579565 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579298 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579140 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579020 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-2072.691 E(kin)=7318.470 temperature=499.738 | | Etotal =-9391.161 grad(E)=35.131 E(BOND)=2243.127 E(ANGL)=2029.545 | | E(DIHE)=1474.317 E(IMPR)=171.381 E(VDW )=340.598 E(ELEC)=-15711.723 | | E(HARM)=0.000 E(CDIH)=17.720 E(NCS )=0.000 E(NOE )=43.875 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2183.284 E(kin)=7297.637 temperature=498.316 | | Etotal =-9480.921 grad(E)=34.950 E(BOND)=2291.606 E(ANGL)=2009.294 | | E(DIHE)=1471.138 E(IMPR)=168.292 E(VDW )=336.486 E(ELEC)=-15820.687 | | E(HARM)=0.000 E(CDIH)=15.241 E(NCS )=0.000 E(NOE )=47.709 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=63.338 E(kin)=42.444 temperature=2.898 | | Etotal =77.042 grad(E)=0.235 E(BOND)=44.777 E(ANGL)=29.838 | | E(DIHE)=10.302 E(IMPR)=4.782 E(VDW )=34.748 E(ELEC)=75.512 | | E(HARM)=0.000 E(CDIH)=5.677 E(NCS )=0.000 E(NOE )=9.744 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1700 steps ----------------------------- | E(kin)+E(total)=-2014.288 E(kin)=7327.374 temperature=500.346 | | Etotal =-9341.662 grad(E)=35.090 E(BOND)=2313.137 E(ANGL)=2002.229 | | E(DIHE)=1531.076 E(IMPR)=164.805 E(VDW )=518.623 E(ELEC)=-15932.037 | | E(HARM)=0.000 E(CDIH)=13.984 E(NCS )=0.000 E(NOE )=46.522 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1700 steps ----------------------- | E(kin)+E(total)=453.055 E(kin)=52.809 temperature=3.606 | | Etotal =448.832 grad(E)=0.561 E(BOND)=72.407 E(ANGL)=56.184 | | E(DIHE)=86.094 E(IMPR)=12.133 E(VDW )=127.549 E(ELEC)=254.702 | | E(HARM)=0.000 E(CDIH)=4.561 E(NCS )=0.000 E(NOE )=8.389 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 579060 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578751 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578285 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578001 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-2145.821 E(kin)=7319.033 temperature=499.777 | | Etotal =-9464.854 grad(E)=35.400 E(BOND)=2259.913 E(ANGL)=2061.686 | | E(DIHE)=1472.022 E(IMPR)=149.329 E(VDW )=338.175 E(ELEC)=-15803.732 | | E(HARM)=0.000 E(CDIH)=12.923 E(NCS )=0.000 E(NOE )=44.831 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2114.648 E(kin)=7332.236 temperature=500.678 | | Etotal =-9446.885 grad(E)=35.023 E(BOND)=2296.723 E(ANGL)=2029.612 | | E(DIHE)=1480.298 E(IMPR)=161.078 E(VDW )=305.013 E(ELEC)=-15776.713 | | E(HARM)=0.000 E(CDIH)=12.421 E(NCS )=0.000 E(NOE )=44.683 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=49.051 E(kin)=42.240 temperature=2.884 | | Etotal =60.814 grad(E)=0.213 E(BOND)=40.768 E(ANGL)=37.670 | | E(DIHE)=7.852 E(IMPR)=10.228 E(VDW )=15.507 E(ELEC)=36.334 | | E(HARM)=0.000 E(CDIH)=4.109 E(NCS )=0.000 E(NOE )=4.572 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1750 steps ----------------------------- | E(kin)+E(total)=-2017.156 E(kin)=7327.513 temperature=500.356 | | Etotal =-9344.669 grad(E)=35.088 E(BOND)=2312.668 E(ANGL)=2003.011 | | E(DIHE)=1529.625 E(IMPR)=164.698 E(VDW )=512.520 E(ELEC)=-15927.599 | | E(HARM)=0.000 E(CDIH)=13.939 E(NCS )=0.000 E(NOE )=46.469 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1750 steps ----------------------- | E(kin)+E(total)=446.926 E(kin)=52.542 temperature=3.588 | | Etotal =442.840 grad(E)=0.554 E(BOND)=71.750 E(ANGL)=55.927 | | E(DIHE)=85.286 E(IMPR)=12.099 E(VDW )=130.680 E(ELEC)=252.442 | | E(HARM)=0.000 E(CDIH)=4.556 E(NCS )=0.000 E(NOE )=8.310 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 577867 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577785 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577928 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577969 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-2231.986 E(kin)=7295.154 temperature=498.146 | | Etotal =-9527.141 grad(E)=35.112 E(BOND)=2255.847 E(ANGL)=1993.256 | | E(DIHE)=1472.956 E(IMPR)=153.330 E(VDW )=449.617 E(ELEC)=-15912.938 | | E(HARM)=0.000 E(CDIH)=9.799 E(NCS )=0.000 E(NOE )=50.993 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2196.877 E(kin)=7332.130 temperature=500.671 | | Etotal =-9529.007 grad(E)=34.920 E(BOND)=2281.738 E(ANGL)=2025.016 | | E(DIHE)=1465.033 E(IMPR)=155.776 E(VDW )=356.655 E(ELEC)=-15868.608 | | E(HARM)=0.000 E(CDIH)=13.144 E(NCS )=0.000 E(NOE )=42.239 | | 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 50 steps ----------------------- | E(kin)+E(total)=33.129 E(kin)=32.081 temperature=2.191 | | Etotal =43.335 grad(E)=0.223 E(BOND)=44.702 E(ANGL)=34.555 | | E(DIHE)=5.712 E(IMPR)=5.581 E(VDW )=37.064 E(ELEC)=57.674 | | E(HARM)=0.000 E(CDIH)=4.538 E(NCS )=0.000 E(NOE )=7.749 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1800 steps ----------------------------- | E(kin)+E(total)=-2022.148 E(kin)=7327.641 temperature=500.365 | | Etotal =-9349.789 grad(E)=35.083 E(BOND)=2311.809 E(ANGL)=2003.622 | | E(DIHE)=1527.831 E(IMPR)=164.451 E(VDW )=508.190 E(ELEC)=-15925.961 | | E(HARM)=0.000 E(CDIH)=13.917 E(NCS )=0.000 E(NOE )=46.352 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1800 steps ----------------------- | E(kin)+E(total)=441.698 E(kin)=52.088 temperature=3.557 | | Etotal =437.755 grad(E)=0.548 E(BOND)=71.319 E(ANGL)=55.562 | | E(DIHE)=84.766 E(IMPR)=12.055 E(VDW )=131.518 E(ELEC)=249.285 | | E(HARM)=0.000 E(CDIH)=4.558 E(NCS )=0.000 E(NOE )=8.324 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 577939 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578070 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578273 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578214 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578178 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-2146.445 E(kin)=7244.218 temperature=494.668 | | Etotal =-9390.663 grad(E)=35.515 E(BOND)=2298.215 E(ANGL)=2037.326 | | E(DIHE)=1463.937 E(IMPR)=161.063 E(VDW )=375.788 E(ELEC)=-15781.774 | | E(HARM)=0.000 E(CDIH)=8.866 E(NCS )=0.000 E(NOE )=45.916 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2178.766 E(kin)=7311.221 temperature=499.243 | | Etotal =-9489.987 grad(E)=34.994 E(BOND)=2290.992 E(ANGL)=2001.544 | | E(DIHE)=1466.773 E(IMPR)=159.211 E(VDW )=415.558 E(ELEC)=-15887.538 | | E(HARM)=0.000 E(CDIH)=13.250 E(NCS )=0.000 E(NOE )=50.222 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.967 E(kin)=38.997 temperature=2.663 | | Etotal =41.199 grad(E)=0.257 E(BOND)=47.514 E(ANGL)=23.123 | | E(DIHE)=12.355 E(IMPR)=4.706 E(VDW )=25.879 E(ELEC)=44.141 | | E(HARM)=0.000 E(CDIH)=4.519 E(NCS )=0.000 E(NOE )=6.203 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1850 steps ----------------------------- | E(kin)+E(total)=-2026.381 E(kin)=7327.197 temperature=500.334 | | Etotal =-9353.578 grad(E)=35.081 E(BOND)=2311.246 E(ANGL)=2003.566 | | E(DIHE)=1526.180 E(IMPR)=164.309 E(VDW )=505.687 E(ELEC)=-15924.922 | | E(HARM)=0.000 E(CDIH)=13.899 E(NCS )=0.000 E(NOE )=46.457 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1850 steps ----------------------- | E(kin)+E(total)=436.443 E(kin)=51.846 temperature=3.540 | | Etotal =432.450 grad(E)=0.543 E(BOND)=70.861 E(ANGL)=54.939 | | E(DIHE)=84.221 E(IMPR)=11.946 E(VDW )=130.665 E(ELEC)=246.079 | | E(HARM)=0.000 E(CDIH)=4.558 E(NCS )=0.000 E(NOE )=8.298 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 578193 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578203 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578170 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578257 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-2144.412 E(kin)=7363.422 temperature=502.808 | | Etotal =-9507.834 grad(E)=34.866 E(BOND)=2207.589 E(ANGL)=2030.634 | | E(DIHE)=1498.787 E(IMPR)=157.976 E(VDW )=334.298 E(ELEC)=-15791.477 | | E(HARM)=0.000 E(CDIH)=9.803 E(NCS )=0.000 E(NOE )=44.557 | | 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)=-2141.675 E(kin)=7323.788 temperature=500.101 | | Etotal =-9465.464 grad(E)=35.082 E(BOND)=2288.240 E(ANGL)=2015.098 | | E(DIHE)=1477.507 E(IMPR)=161.404 E(VDW )=300.175 E(ELEC)=-15765.744 | | E(HARM)=0.000 E(CDIH)=14.088 E(NCS )=0.000 E(NOE )=43.769 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=48.777 E(kin)=51.266 temperature=3.501 | | Etotal =67.604 grad(E)=0.313 E(BOND)=45.906 E(ANGL)=34.281 | | E(DIHE)=17.158 E(IMPR)=3.904 E(VDW )=32.079 E(ELEC)=54.467 | | E(HARM)=0.000 E(CDIH)=4.693 E(NCS )=0.000 E(NOE )=5.846 | | 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 1900 steps ----------------------------- | E(kin)+E(total)=-2029.415 E(kin)=7327.108 temperature=500.328 | | Etotal =-9356.523 grad(E)=35.081 E(BOND)=2310.641 E(ANGL)=2003.870 | | E(DIHE)=1524.899 E(IMPR)=164.232 E(VDW )=500.279 E(ELEC)=-15920.733 | | E(HARM)=0.000 E(CDIH)=13.904 E(NCS )=0.000 E(NOE )=46.386 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1900 steps ----------------------- | E(kin)+E(total)=431.130 E(kin)=51.834 temperature=3.539 | | Etotal =427.239 grad(E)=0.538 E(BOND)=70.414 E(ANGL)=54.527 | | E(DIHE)=83.516 E(IMPR)=11.814 E(VDW )=133.166 E(ELEC)=244.313 | | E(HARM)=0.000 E(CDIH)=4.562 E(NCS )=0.000 E(NOE )=8.254 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 578279 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578486 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578592 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578677 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578886 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-2245.920 E(kin)=7277.797 temperature=496.961 | | Etotal =-9523.717 grad(E)=35.552 E(BOND)=2290.929 E(ANGL)=2021.733 | | E(DIHE)=1479.800 E(IMPR)=165.137 E(VDW )=464.882 E(ELEC)=-16007.905 | | E(HARM)=0.000 E(CDIH)=22.523 E(NCS )=0.000 E(NOE )=39.183 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2241.350 E(kin)=7334.804 temperature=500.854 | | Etotal =-9576.154 grad(E)=34.997 E(BOND)=2285.360 E(ANGL)=1999.252 | | E(DIHE)=1499.179 E(IMPR)=160.201 E(VDW )=397.344 E(ELEC)=-15970.544 | | E(HARM)=0.000 E(CDIH)=16.945 E(NCS )=0.000 E(NOE )=36.109 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=49.368 E(kin)=50.560 temperature=3.452 | | Etotal =60.161 grad(E)=0.327 E(BOND)=43.655 E(ANGL)=41.337 | | E(DIHE)=18.046 E(IMPR)=2.744 E(VDW )=65.918 E(ELEC)=96.328 | | E(HARM)=0.000 E(CDIH)=6.060 E(NCS )=0.000 E(NOE )=3.341 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1950 steps ----------------------------- | E(kin)+E(total)=-2034.849 E(kin)=7327.305 temperature=500.342 | | Etotal =-9362.154 grad(E)=35.079 E(BOND)=2309.992 E(ANGL)=2003.751 | | E(DIHE)=1524.240 E(IMPR)=164.129 E(VDW )=497.639 E(ELEC)=-15922.010 | | E(HARM)=0.000 E(CDIH)=13.982 E(NCS )=0.000 E(NOE )=46.122 | | 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 1950 steps ----------------------- | E(kin)+E(total)=426.956 E(kin)=51.816 temperature=3.538 | | Etotal =423.262 grad(E)=0.534 E(BOND)=69.971 E(ANGL)=54.234 | | E(DIHE)=82.589 E(IMPR)=11.687 E(VDW )=132.871 E(ELEC)=241.781 | | E(HARM)=0.000 E(CDIH)=4.631 E(NCS )=0.000 E(NOE )=8.325 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 578779 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578664 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578600 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578479 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578501 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-2361.953 E(kin)=7329.249 temperature=500.474 | | Etotal =-9691.202 grad(E)=34.770 E(BOND)=2231.448 E(ANGL)=2016.280 | | E(DIHE)=1471.853 E(IMPR)=177.289 E(VDW )=382.286 E(ELEC)=-16030.062 | | E(HARM)=0.000 E(CDIH)=16.091 E(NCS )=0.000 E(NOE )=43.615 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2297.493 E(kin)=7336.651 temperature=500.980 | | Etotal =-9634.144 grad(E)=34.888 E(BOND)=2276.999 E(ANGL)=2001.320 | | E(DIHE)=1473.847 E(IMPR)=171.080 E(VDW )=392.172 E(ELEC)=-16010.773 | | E(HARM)=0.000 E(CDIH)=15.111 E(NCS )=0.000 E(NOE )=46.100 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.160 E(kin)=31.201 temperature=2.131 | | Etotal =44.988 grad(E)=0.285 E(BOND)=37.285 E(ANGL)=30.977 | | E(DIHE)=7.971 E(IMPR)=5.064 E(VDW )=31.287 E(ELEC)=32.384 | | E(HARM)=0.000 E(CDIH)=3.164 E(NCS )=0.000 E(NOE )=3.812 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 2000 steps ----------------------------- | E(kin)+E(total)=-2041.415 E(kin)=7327.539 temperature=500.358 | | Etotal =-9368.954 grad(E)=35.074 E(BOND)=2309.168 E(ANGL)=2003.690 | | E(DIHE)=1522.980 E(IMPR)=164.303 E(VDW )=495.003 E(ELEC)=-15924.229 | | E(HARM)=0.000 E(CDIH)=14.010 E(NCS )=0.000 E(NOE )=46.122 | | 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 2000 steps ----------------------- | E(kin)+E(total)=423.597 E(kin)=51.422 temperature=3.511 | | Etotal =420.149 grad(E)=0.530 E(BOND)=69.532 E(ANGL)=53.777 | | E(DIHE)=81.939 E(IMPR)=11.619 E(VDW )=132.321 E(ELEC)=239.197 | | E(HARM)=0.000 E(CDIH)=4.603 E(NCS )=0.000 E(NOE )=8.242 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 19.58936 12.70159 11.31118 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: 4913 atoms have been selected out of 4913 SELRPN: 4913 atoms have been selected out of 4913 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4913 SELRPN: 0 atoms have been selected out of 4913 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 4913 SELRPN: 779 atoms have been selected out of 4913 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 4913 SELRPN: 779 atoms have been selected out of 4913 SELRPN: 779 atoms have been selected out of 4913 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4913 atoms have been selected out of 4913 SELRPN: 4913 atoms have been selected out of 4913 SELRPN: 4913 atoms have been selected out of 4913 SELRPN: 4913 atoms have been selected out of 4913 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 4913 SELRPN: 11 atoms have been selected out of 4913 SELRPN: 11 atoms have been selected out of 4913 SELRPN: 11 atoms have been selected out of 4913 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 4913 SELRPN: 9 atoms have been selected out of 4913 SELRPN: 9 atoms have been selected out of 4913 SELRPN: 9 atoms have been selected out of 4913 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 4913 SELRPN: 6 atoms have been selected out of 4913 SELRPN: 6 atoms have been selected out of 4913 SELRPN: 6 atoms have been selected out of 4913 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 4913 SELRPN: 6 atoms have been selected out of 4913 SELRPN: 6 atoms have been selected out of 4913 SELRPN: 6 atoms have been selected out of 4913 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4913 SELRPN: 101 atoms have been selected out of 4913 SELRPN: 101 atoms have been selected out of 4913 SELRPN: 96 atoms have been selected out of 4913 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4913 SELRPN: 101 atoms have been selected out of 4913 SELRPN: 101 atoms have been selected out of 4913 SELRPN: 101 atoms have been selected out of 4913 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4913 SELRPN: 101 atoms have been selected out of 4913 SELRPN: 101 atoms have been selected out of 4913 SELRPN: 101 atoms have been selected out of 4913 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4913 SELRPN: 101 atoms have been selected out of 4913 SELRPN: 101 atoms have been selected out of 4913 SELRPN: 101 atoms have been selected out of 4913 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4913 SELRPN: 101 atoms have been selected out of 4913 SELRPN: 101 atoms have been selected out of 4913 SELRPN: 101 atoms have been selected out of 4913 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4913 atoms have been selected out of 4913 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4913 atoms have been selected out of 4913 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4913 atoms have been selected out of 4913 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= 14739 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 19.58936 12.70159 11.31118 velocity [A/ps] : -0.02054 0.01800 -0.01500 ang. mom. [amu A/ps] :-233548.68646 70194.78055 42379.87527 kin. ener. [Kcal/mol] : 0.28501 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 19.58936 12.70159 11.31118 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 12322 exclusions, 4145 interactions(1-4) and 8177 GB exclusions NBONDS: found 578482 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)=-1255.377 E(kin)=7366.846 temperature=503.042 | | Etotal =-8622.223 grad(E)=34.298 E(BOND)=2191.778 E(ANGL)=2072.777 | | E(DIHE)=2453.088 E(IMPR)=248.205 E(VDW )=382.286 E(ELEC)=-16030.062 | | E(HARM)=0.000 E(CDIH)=16.091 E(NCS )=0.000 E(NOE )=43.615 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 578514 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578916 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579384 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579564 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1324.443 E(kin)=7415.342 temperature=506.353 | | Etotal =-8739.786 grad(E)=34.692 E(BOND)=2234.347 E(ANGL)=2005.501 | | E(DIHE)=2350.267 E(IMPR)=206.340 E(VDW )=439.023 E(ELEC)=-16036.052 | | E(HARM)=0.000 E(CDIH)=13.696 E(NCS )=0.000 E(NOE )=47.093 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1266.787 E(kin)=7332.594 temperature=500.703 | | Etotal =-8599.381 grad(E)=35.308 E(BOND)=2288.100 E(ANGL)=2100.272 | | E(DIHE)=2370.370 E(IMPR)=213.483 E(VDW )=395.841 E(ELEC)=-16031.436 | | E(HARM)=0.000 E(CDIH)=17.601 E(NCS )=0.000 E(NOE )=46.387 | | 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)=43.100 E(kin)=59.927 temperature=4.092 | | Etotal =77.907 grad(E)=0.544 E(BOND)=46.208 E(ANGL)=57.141 | | E(DIHE)=32.347 E(IMPR)=11.426 E(VDW )=29.316 E(ELEC)=35.196 | | E(HARM)=0.000 E(CDIH)=4.881 E(NCS )=0.000 E(NOE )=1.570 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 580033 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580537 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580627 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580869 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1384.402 E(kin)=7263.777 temperature=496.004 | | Etotal =-8648.179 grad(E)=35.701 E(BOND)=2239.007 E(ANGL)=2068.782 | | E(DIHE)=2357.850 E(IMPR)=200.934 E(VDW )=362.904 E(ELEC)=-15936.812 | | E(HARM)=0.000 E(CDIH)=17.438 E(NCS )=0.000 E(NOE )=41.719 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1390.184 E(kin)=7329.874 temperature=500.517 | | Etotal =-8720.058 grad(E)=35.161 E(BOND)=2265.814 E(ANGL)=2034.473 | | E(DIHE)=2353.034 E(IMPR)=197.969 E(VDW )=441.558 E(ELEC)=-16072.061 | | E(HARM)=0.000 E(CDIH)=14.719 E(NCS )=0.000 E(NOE )=44.435 | | 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)=29.391 E(kin)=56.083 temperature=3.830 | | Etotal =58.216 grad(E)=0.431 E(BOND)=39.460 E(ANGL)=44.984 | | E(DIHE)=7.748 E(IMPR)=8.001 E(VDW )=47.156 E(ELEC)=72.671 | | E(HARM)=0.000 E(CDIH)=2.577 E(NCS )=0.000 E(NOE )=7.954 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1328.486 E(kin)=7331.234 temperature=500.610 | | Etotal =-8659.720 grad(E)=35.235 E(BOND)=2276.957 E(ANGL)=2067.373 | | E(DIHE)=2361.702 E(IMPR)=205.726 E(VDW )=418.700 E(ELEC)=-16051.748 | | E(HARM)=0.000 E(CDIH)=16.160 E(NCS )=0.000 E(NOE )=45.411 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=71.885 E(kin)=58.052 temperature=3.964 | | Etotal =91.488 grad(E)=0.496 E(BOND)=44.388 E(ANGL)=61.047 | | E(DIHE)=25.066 E(IMPR)=12.548 E(VDW )=45.432 E(ELEC)=60.601 | | E(HARM)=0.000 E(CDIH)=4.160 E(NCS )=0.000 E(NOE )=5.816 | | 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 581375 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581709 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582177 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582546 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1301.855 E(kin)=7259.583 temperature=495.717 | | Etotal =-8561.438 grad(E)=35.552 E(BOND)=2214.824 E(ANGL)=2163.820 | | E(DIHE)=2317.957 E(IMPR)=196.530 E(VDW )=343.242 E(ELEC)=-15863.930 | | E(HARM)=0.000 E(CDIH)=19.850 E(NCS )=0.000 E(NOE )=46.270 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-1347.324 E(kin)=7310.920 temperature=499.223 | | Etotal =-8658.244 grad(E)=35.194 E(BOND)=2268.673 E(ANGL)=2065.411 | | E(DIHE)=2319.107 E(IMPR)=203.773 E(VDW )=341.580 E(ELEC)=-15922.005 | | E(HARM)=0.000 E(CDIH)=15.863 E(NCS )=0.000 E(NOE )=49.353 | | 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 50 steps ----------------------- | E(kin)+E(total)=39.674 E(kin)=51.353 temperature=3.507 | | Etotal =67.210 grad(E)=0.467 E(BOND)=43.095 E(ANGL)=56.985 | | E(DIHE)=16.547 E(IMPR)=5.507 E(VDW )=16.168 E(ELEC)=40.676 | | E(HARM)=0.000 E(CDIH)=3.993 E(NCS )=0.000 E(NOE )=4.538 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-1334.765 E(kin)=7324.463 temperature=500.148 | | Etotal =-8659.228 grad(E)=35.221 E(BOND)=2274.196 E(ANGL)=2066.719 | | E(DIHE)=2347.504 E(IMPR)=205.075 E(VDW )=392.993 E(ELEC)=-16008.501 | | E(HARM)=0.000 E(CDIH)=16.061 E(NCS )=0.000 E(NOE )=46.725 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=63.628 E(kin)=56.723 temperature=3.873 | | Etotal =84.180 grad(E)=0.487 E(BOND)=44.134 E(ANGL)=59.731 | | E(DIHE)=30.221 E(IMPR)=10.767 E(VDW )=52.772 E(ELEC)=82.101 | | E(HARM)=0.000 E(CDIH)=4.108 E(NCS )=0.000 E(NOE )=5.733 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 582856 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583162 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583485 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583925 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1415.626 E(kin)=7267.272 temperature=496.242 | | Etotal =-8682.898 grad(E)=35.199 E(BOND)=2241.379 E(ANGL)=2063.814 | | E(DIHE)=2317.234 E(IMPR)=207.527 E(VDW )=460.194 E(ELEC)=-16036.320 | | E(HARM)=0.000 E(CDIH)=19.276 E(NCS )=0.000 E(NOE )=43.998 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1371.428 E(kin)=7336.493 temperature=500.969 | | Etotal =-8707.922 grad(E)=35.238 E(BOND)=2283.222 E(ANGL)=2050.378 | | E(DIHE)=2332.372 E(IMPR)=196.652 E(VDW )=384.364 E(ELEC)=-16017.948 | | E(HARM)=0.000 E(CDIH)=18.155 E(NCS )=0.000 E(NOE )=44.884 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=64.365 E(kin)=49.564 temperature=3.384 | | Etotal =76.087 grad(E)=0.403 E(BOND)=37.241 E(ANGL)=36.050 | | E(DIHE)=9.509 E(IMPR)=4.702 E(VDW )=37.876 E(ELEC)=63.845 | | E(HARM)=0.000 E(CDIH)=5.775 E(NCS )=0.000 E(NOE )=3.120 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1343.931 E(kin)=7327.470 temperature=500.353 | | Etotal =-8671.401 grad(E)=35.225 E(BOND)=2276.452 E(ANGL)=2062.633 | | E(DIHE)=2343.721 E(IMPR)=202.969 E(VDW )=390.836 E(ELEC)=-16010.862 | | E(HARM)=0.000 E(CDIH)=16.584 E(NCS )=0.000 E(NOE )=46.265 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=65.758 E(kin)=55.267 temperature=3.774 | | Etotal =84.892 grad(E)=0.467 E(BOND)=42.695 E(ANGL)=55.234 | | E(DIHE)=27.396 E(IMPR)=10.285 E(VDW )=49.611 E(ELEC)=78.046 | | E(HARM)=0.000 E(CDIH)=4.670 E(NCS )=0.000 E(NOE )=5.265 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 19.58936 12.70159 11.31118 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 4913 SELRPN: 779 atoms have been selected out of 4913 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 4913 SELRPN: 779 atoms have been selected out of 4913 SELRPN: 779 atoms have been selected out of 4913 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4913 atoms have been selected out of 4913 SELRPN: 4913 atoms have been selected out of 4913 SELRPN: 4913 atoms have been selected out of 4913 SELRPN: 4913 atoms have been selected out of 4913 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 4913 SELRPN: 11 atoms have been selected out of 4913 SELRPN: 11 atoms have been selected out of 4913 SELRPN: 11 atoms have been selected out of 4913 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 4913 SELRPN: 9 atoms have been selected out of 4913 SELRPN: 9 atoms have been selected out of 4913 SELRPN: 9 atoms have been selected out of 4913 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 4913 SELRPN: 6 atoms have been selected out of 4913 SELRPN: 6 atoms have been selected out of 4913 SELRPN: 6 atoms have been selected out of 4913 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 4913 SELRPN: 6 atoms have been selected out of 4913 SELRPN: 6 atoms have been selected out of 4913 SELRPN: 6 atoms have been selected out of 4913 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4913 SELRPN: 101 atoms have been selected out of 4913 SELRPN: 101 atoms have been selected out of 4913 SELRPN: 96 atoms have been selected out of 4913 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4913 SELRPN: 101 atoms have been selected out of 4913 SELRPN: 101 atoms have been selected out of 4913 SELRPN: 101 atoms have been selected out of 4913 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4913 SELRPN: 101 atoms have been selected out of 4913 SELRPN: 101 atoms have been selected out of 4913 SELRPN: 101 atoms have been selected out of 4913 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4913 SELRPN: 101 atoms have been selected out of 4913 SELRPN: 101 atoms have been selected out of 4913 SELRPN: 101 atoms have been selected out of 4913 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4913 SELRPN: 101 atoms have been selected out of 4913 SELRPN: 101 atoms have been selected out of 4913 SELRPN: 101 atoms have been selected out of 4913 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4913 atoms have been selected out of 4913 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4913 atoms have been selected out of 4913 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4913 atoms have been selected out of 4913 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= 14739 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 19.58936 12.70159 11.31118 velocity [A/ps] : 0.03882 -0.00990 -0.01832 ang. mom. [amu A/ps] : -86762.99420 76386.91861 -83123.87887 kin. ener. [Kcal/mol] : 0.56972 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 19.58936 12.70159 11.31118 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)=-1660.910 E(kin)=6923.986 temperature=472.801 | | Etotal =-8584.897 grad(E)=34.786 E(BOND)=2203.463 E(ANGL)=2116.720 | | E(DIHE)=2317.234 E(IMPR)=290.538 E(VDW )=460.194 E(ELEC)=-16036.320 | | E(HARM)=0.000 E(CDIH)=19.276 E(NCS )=0.000 E(NOE )=43.998 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 584175 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583890 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583490 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583233 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1992.577 E(kin)=6996.354 temperature=477.743 | | Etotal =-8988.931 grad(E)=34.344 E(BOND)=2197.695 E(ANGL)=2009.428 | | E(DIHE)=2300.482 E(IMPR)=226.917 E(VDW )=454.230 E(ELEC)=-16241.165 | | E(HARM)=0.000 E(CDIH)=16.403 E(NCS )=0.000 E(NOE )=47.079 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1829.599 E(kin)=6998.972 temperature=477.922 | | Etotal =-8828.571 grad(E)=34.514 E(BOND)=2243.115 E(ANGL)=2013.010 | | E(DIHE)=2303.361 E(IMPR)=238.753 E(VDW )=387.294 E(ELEC)=-16074.593 | | E(HARM)=0.000 E(CDIH)=16.561 E(NCS )=0.000 E(NOE )=43.927 | | 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 50 steps ----------------------- | E(kin)+E(total)=120.857 E(kin)=33.707 temperature=2.302 | | Etotal =122.436 grad(E)=0.195 E(BOND)=43.570 E(ANGL)=33.816 | | E(DIHE)=12.925 E(IMPR)=19.099 E(VDW )=48.814 E(ELEC)=75.871 | | E(HARM)=0.000 E(CDIH)=5.248 E(NCS )=0.000 E(NOE )=5.307 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 582852 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582796 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582540 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582432 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2055.451 E(kin)=7012.478 temperature=478.844 | | Etotal =-9067.929 grad(E)=34.103 E(BOND)=2173.258 E(ANGL)=1911.084 | | E(DIHE)=2347.142 E(IMPR)=233.550 E(VDW )=377.986 E(ELEC)=-16158.657 | | E(HARM)=0.000 E(CDIH)=9.660 E(NCS )=0.000 E(NOE )=38.047 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2072.446 E(kin)=6963.865 temperature=475.524 | | Etotal =-9036.311 grad(E)=34.205 E(BOND)=2214.344 E(ANGL)=1962.737 | | E(DIHE)=2332.554 E(IMPR)=222.896 E(VDW )=424.819 E(ELEC)=-16250.425 | | E(HARM)=0.000 E(CDIH)=13.628 E(NCS )=0.000 E(NOE )=43.135 | | 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)=37.017 E(kin)=41.345 temperature=2.823 | | Etotal =45.915 grad(E)=0.177 E(BOND)=29.869 E(ANGL)=33.359 | | E(DIHE)=20.782 E(IMPR)=8.572 E(VDW )=49.604 E(ELEC)=71.600 | | E(HARM)=0.000 E(CDIH)=3.570 E(NCS )=0.000 E(NOE )=4.653 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1951.023 E(kin)=6981.418 temperature=476.723 | | Etotal =-8932.441 grad(E)=34.360 E(BOND)=2228.730 E(ANGL)=1987.873 | | E(DIHE)=2317.957 E(IMPR)=230.825 E(VDW )=406.056 E(ELEC)=-16162.509 | | E(HARM)=0.000 E(CDIH)=15.094 E(NCS )=0.000 E(NOE )=43.531 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=150.771 E(kin)=41.604 temperature=2.841 | | Etotal =139.062 grad(E)=0.242 E(BOND)=40.028 E(ANGL)=41.953 | | E(DIHE)=22.639 E(IMPR)=16.792 E(VDW )=52.666 E(ELEC)=114.763 | | E(HARM)=0.000 E(CDIH)=4.721 E(NCS )=0.000 E(NOE )=5.006 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 582421 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582357 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582321 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582360 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582284 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2043.769 E(kin)=6945.486 temperature=474.269 | | Etotal =-8989.254 grad(E)=34.642 E(BOND)=2285.759 E(ANGL)=1930.961 | | E(DIHE)=2324.355 E(IMPR)=219.737 E(VDW )=464.702 E(ELEC)=-16278.292 | | E(HARM)=0.000 E(CDIH)=15.693 E(NCS )=0.000 E(NOE )=47.831 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2080.062 E(kin)=6954.735 temperature=474.901 | | Etotal =-9034.797 grad(E)=34.204 E(BOND)=2212.149 E(ANGL)=1940.040 | | E(DIHE)=2317.300 E(IMPR)=224.542 E(VDW )=433.596 E(ELEC)=-16221.200 | | E(HARM)=0.000 E(CDIH)=13.281 E(NCS )=0.000 E(NOE )=45.495 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.751 E(kin)=43.351 temperature=2.960 | | Etotal =53.989 grad(E)=0.165 E(BOND)=35.311 E(ANGL)=30.347 | | E(DIHE)=10.048 E(IMPR)=8.747 E(VDW )=45.926 E(ELEC)=30.036 | | E(HARM)=0.000 E(CDIH)=4.209 E(NCS )=0.000 E(NOE )=7.384 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-1994.036 E(kin)=6972.524 temperature=476.116 | | Etotal =-8966.560 grad(E)=34.308 E(BOND)=2223.203 E(ANGL)=1971.929 | | E(DIHE)=2317.738 E(IMPR)=228.731 E(VDW )=415.236 E(ELEC)=-16182.073 | | E(HARM)=0.000 E(CDIH)=14.490 E(NCS )=0.000 E(NOE )=44.186 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=139.032 E(kin)=44.029 temperature=3.007 | | Etotal =127.248 grad(E)=0.231 E(BOND)=39.305 E(ANGL)=44.596 | | E(DIHE)=19.376 E(IMPR)=14.908 E(VDW )=52.161 E(ELEC)=99.230 | | E(HARM)=0.000 E(CDIH)=4.637 E(NCS )=0.000 E(NOE )=5.978 | | 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 582292 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582295 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582294 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582517 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2154.279 E(kin)=6940.873 temperature=473.954 | | Etotal =-9095.152 grad(E)=33.968 E(BOND)=2220.064 E(ANGL)=1918.806 | | E(DIHE)=2303.323 E(IMPR)=225.320 E(VDW )=432.691 E(ELEC)=-16254.688 | | E(HARM)=0.000 E(CDIH)=14.354 E(NCS )=0.000 E(NOE )=44.978 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2152.792 E(kin)=6967.353 temperature=475.762 | | Etotal =-9120.145 grad(E)=34.150 E(BOND)=2209.985 E(ANGL)=1949.415 | | E(DIHE)=2304.663 E(IMPR)=216.880 E(VDW )=481.932 E(ELEC)=-16340.824 | | E(HARM)=0.000 E(CDIH)=14.124 E(NCS )=0.000 E(NOE )=43.680 | | 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 50 steps ----------------------- | E(kin)+E(total)=47.799 E(kin)=55.109 temperature=3.763 | | Etotal =58.485 grad(E)=0.237 E(BOND)=36.075 E(ANGL)=41.113 | | E(DIHE)=8.930 E(IMPR)=8.116 E(VDW )=26.518 E(ELEC)=36.726 | | E(HARM)=0.000 E(CDIH)=3.699 E(NCS )=0.000 E(NOE )=5.755 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2033.725 E(kin)=6971.231 temperature=476.027 | | Etotal =-9004.956 grad(E)=34.268 E(BOND)=2219.898 E(ANGL)=1966.300 | | E(DIHE)=2314.470 E(IMPR)=225.768 E(VDW )=431.910 E(ELEC)=-16221.760 | | E(HARM)=0.000 E(CDIH)=14.398 E(NCS )=0.000 E(NOE )=44.059 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=140.692 E(kin)=47.098 temperature=3.216 | | Etotal =131.992 grad(E)=0.243 E(BOND)=38.946 E(ANGL)=44.824 | | E(DIHE)=18.264 E(IMPR)=14.474 E(VDW )=55.231 E(ELEC)=111.568 | | E(HARM)=0.000 E(CDIH)=4.424 E(NCS )=0.000 E(NOE )=5.927 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 19.58936 12.70159 11.31118 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 4913 SELRPN: 779 atoms have been selected out of 4913 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 4913 SELRPN: 779 atoms have been selected out of 4913 SELRPN: 779 atoms have been selected out of 4913 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4913 atoms have been selected out of 4913 SELRPN: 4913 atoms have been selected out of 4913 SELRPN: 4913 atoms have been selected out of 4913 SELRPN: 4913 atoms have been selected out of 4913 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 4913 SELRPN: 11 atoms have been selected out of 4913 SELRPN: 11 atoms have been selected out of 4913 SELRPN: 11 atoms have been selected out of 4913 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 4913 SELRPN: 9 atoms have been selected out of 4913 SELRPN: 9 atoms have been selected out of 4913 SELRPN: 9 atoms have been selected out of 4913 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 4913 SELRPN: 6 atoms have been selected out of 4913 SELRPN: 6 atoms have been selected out of 4913 SELRPN: 6 atoms have been selected out of 4913 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 4913 SELRPN: 6 atoms have been selected out of 4913 SELRPN: 6 atoms have been selected out of 4913 SELRPN: 6 atoms have been selected out of 4913 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4913 SELRPN: 101 atoms have been selected out of 4913 SELRPN: 101 atoms have been selected out of 4913 SELRPN: 96 atoms have been selected out of 4913 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4913 SELRPN: 101 atoms have been selected out of 4913 SELRPN: 101 atoms have been selected out of 4913 SELRPN: 101 atoms have been selected out of 4913 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4913 SELRPN: 101 atoms have been selected out of 4913 SELRPN: 101 atoms have been selected out of 4913 SELRPN: 101 atoms have been selected out of 4913 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4913 SELRPN: 101 atoms have been selected out of 4913 SELRPN: 101 atoms have been selected out of 4913 SELRPN: 101 atoms have been selected out of 4913 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4913 SELRPN: 101 atoms have been selected out of 4913 SELRPN: 101 atoms have been selected out of 4913 SELRPN: 101 atoms have been selected out of 4913 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4913 atoms have been selected out of 4913 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4913 atoms have been selected out of 4913 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4913 atoms have been selected out of 4913 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= 14739 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 19.58936 12.70159 11.31118 velocity [A/ps] : 0.01064 0.02401 0.06479 ang. mom. [amu A/ps] : -56579.55762 -68087.67828-105507.73600 kin. ener. [Kcal/mol] : 1.43457 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 19.58936 12.70159 11.31118 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)=-2377.954 E(kin)=6612.837 temperature=451.555 | | Etotal =-8990.792 grad(E)=33.607 E(BOND)=2183.684 E(ANGL)=1969.417 | | E(DIHE)=2303.323 E(IMPR)=315.449 E(VDW )=432.691 E(ELEC)=-16254.688 | | E(HARM)=0.000 E(CDIH)=14.354 E(NCS )=0.000 E(NOE )=44.978 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 582645 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582785 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583123 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583252 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2815.252 E(kin)=6612.649 temperature=451.542 | | Etotal =-9427.902 grad(E)=33.241 E(BOND)=2147.918 E(ANGL)=1833.564 | | E(DIHE)=2319.822 E(IMPR)=261.969 E(VDW )=475.271 E(ELEC)=-16527.671 | | E(HARM)=0.000 E(CDIH)=13.636 E(NCS )=0.000 E(NOE )=47.589 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2615.388 E(kin)=6644.131 temperature=453.691 | | Etotal =-9259.519 grad(E)=33.484 E(BOND)=2122.815 E(ANGL)=1899.124 | | E(DIHE)=2309.172 E(IMPR)=265.907 E(VDW )=443.791 E(ELEC)=-16361.183 | | E(HARM)=0.000 E(CDIH)=12.410 E(NCS )=0.000 E(NOE )=48.446 | | 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)=137.760 E(kin)=54.349 temperature=3.711 | | Etotal =136.598 grad(E)=0.285 E(BOND)=45.680 E(ANGL)=39.077 | | E(DIHE)=6.652 E(IMPR)=14.661 E(VDW )=43.320 E(ELEC)=120.435 | | E(HARM)=0.000 E(CDIH)=2.796 E(NCS )=0.000 E(NOE )=5.165 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 583643 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584036 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584481 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585018 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2901.234 E(kin)=6565.376 temperature=448.314 | | Etotal =-9466.610 grad(E)=33.322 E(BOND)=2140.900 E(ANGL)=1809.146 | | E(DIHE)=2319.367 E(IMPR)=250.059 E(VDW )=460.902 E(ELEC)=-16508.505 | | E(HARM)=0.000 E(CDIH)=11.486 E(NCS )=0.000 E(NOE )=50.036 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2858.650 E(kin)=6600.007 temperature=450.678 | | Etotal =-9458.657 grad(E)=33.165 E(BOND)=2088.935 E(ANGL)=1842.751 | | E(DIHE)=2308.448 E(IMPR)=248.331 E(VDW )=433.184 E(ELEC)=-16435.447 | | E(HARM)=0.000 E(CDIH)=11.467 E(NCS )=0.000 E(NOE )=43.674 | | 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 50 steps ----------------------- | E(kin)+E(total)=38.016 E(kin)=46.410 temperature=3.169 | | Etotal =55.333 grad(E)=0.124 E(BOND)=40.978 E(ANGL)=38.216 | | E(DIHE)=6.455 E(IMPR)=11.359 E(VDW )=27.192 E(ELEC)=39.513 | | E(HARM)=0.000 E(CDIH)=3.002 E(NCS )=0.000 E(NOE )=5.329 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-2737.019 E(kin)=6622.069 temperature=452.185 | | Etotal =-9359.088 grad(E)=33.324 E(BOND)=2105.875 E(ANGL)=1870.937 | | E(DIHE)=2308.810 E(IMPR)=257.119 E(VDW )=438.488 E(ELEC)=-16398.315 | | E(HARM)=0.000 E(CDIH)=11.939 E(NCS )=0.000 E(NOE )=46.060 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=158.131 E(kin)=55.142 temperature=3.765 | | Etotal =144.133 grad(E)=0.272 E(BOND)=46.582 E(ANGL)=47.835 | | E(DIHE)=6.564 E(IMPR)=15.787 E(VDW )=36.553 E(ELEC)=97.014 | | E(HARM)=0.000 E(CDIH)=2.939 E(NCS )=0.000 E(NOE )=5.765 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 585489 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585827 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586293 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586479 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2819.971 E(kin)=6670.478 temperature=455.490 | | Etotal =-9490.449 grad(E)=33.445 E(BOND)=2065.799 E(ANGL)=1897.997 | | E(DIHE)=2301.165 E(IMPR)=250.805 E(VDW )=467.028 E(ELEC)=-16533.804 | | E(HARM)=0.000 E(CDIH)=12.621 E(NCS )=0.000 E(NOE )=47.940 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2863.836 E(kin)=6583.192 temperature=449.530 | | Etotal =-9447.028 grad(E)=33.232 E(BOND)=2100.103 E(ANGL)=1859.172 | | E(DIHE)=2320.663 E(IMPR)=246.193 E(VDW )=489.713 E(ELEC)=-16523.129 | | E(HARM)=0.000 E(CDIH)=13.100 E(NCS )=0.000 E(NOE )=47.159 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.670 E(kin)=51.581 temperature=3.522 | | Etotal =65.586 grad(E)=0.215 E(BOND)=49.130 E(ANGL)=31.168 | | E(DIHE)=9.284 E(IMPR)=5.281 E(VDW )=24.484 E(ELEC)=32.299 | | E(HARM)=0.000 E(CDIH)=4.288 E(NCS )=0.000 E(NOE )=5.694 | | 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)=-2779.291 E(kin)=6609.110 temperature=451.300 | | Etotal =-9388.401 grad(E)=33.293 E(BOND)=2103.951 E(ANGL)=1867.015 | | E(DIHE)=2312.761 E(IMPR)=253.477 E(VDW )=455.563 E(ELEC)=-16439.920 | | E(HARM)=0.000 E(CDIH)=12.326 E(NCS )=0.000 E(NOE )=46.426 | | 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 150 steps ----------------------- | E(kin)+E(total)=144.920 E(kin)=57.007 temperature=3.893 | | Etotal =130.392 grad(E)=0.258 E(BOND)=47.525 E(ANGL)=43.360 | | E(DIHE)=9.417 E(IMPR)=14.212 E(VDW )=40.911 E(ELEC)=100.420 | | E(HARM)=0.000 E(CDIH)=3.491 E(NCS )=0.000 E(NOE )=5.765 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 586934 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587240 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587720 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588180 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3013.373 E(kin)=6560.023 temperature=447.948 | | Etotal =-9573.396 grad(E)=33.083 E(BOND)=2072.806 E(ANGL)=1838.275 | | E(DIHE)=2317.580 E(IMPR)=260.460 E(VDW )=493.366 E(ELEC)=-16630.470 | | E(HARM)=0.000 E(CDIH)=22.468 E(NCS )=0.000 E(NOE )=52.118 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2968.473 E(kin)=6610.736 temperature=451.411 | | Etotal =-9579.208 grad(E)=33.104 E(BOND)=2089.236 E(ANGL)=1824.765 | | E(DIHE)=2303.292 E(IMPR)=256.693 E(VDW )=537.976 E(ELEC)=-16654.364 | | E(HARM)=0.000 E(CDIH)=16.614 E(NCS )=0.000 E(NOE )=46.580 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=60.514 E(kin)=43.612 temperature=2.978 | | Etotal =57.170 grad(E)=0.223 E(BOND)=37.623 E(ANGL)=44.733 | | E(DIHE)=11.126 E(IMPR)=8.368 E(VDW )=30.431 E(ELEC)=48.761 | | E(HARM)=0.000 E(CDIH)=3.543 E(NCS )=0.000 E(NOE )=6.021 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2826.587 E(kin)=6609.516 temperature=451.328 | | Etotal =-9436.103 grad(E)=33.246 E(BOND)=2100.272 E(ANGL)=1856.453 | | E(DIHE)=2310.394 E(IMPR)=254.281 E(VDW )=476.166 E(ELEC)=-16493.531 | | E(HARM)=0.000 E(CDIH)=13.398 E(NCS )=0.000 E(NOE )=46.465 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=152.897 E(kin)=53.975 temperature=3.686 | | Etotal =142.811 grad(E)=0.263 E(BOND)=45.699 E(ANGL)=47.382 | | E(DIHE)=10.690 E(IMPR)=13.074 E(VDW )=52.538 E(ELEC)=129.537 | | E(HARM)=0.000 E(CDIH)=3.966 E(NCS )=0.000 E(NOE )=5.830 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 19.58936 12.70159 11.31118 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 4913 SELRPN: 779 atoms have been selected out of 4913 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 4913 SELRPN: 779 atoms have been selected out of 4913 SELRPN: 779 atoms have been selected out of 4913 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4913 atoms have been selected out of 4913 SELRPN: 4913 atoms have been selected out of 4913 SELRPN: 4913 atoms have been selected out of 4913 SELRPN: 4913 atoms have been selected out of 4913 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 4913 SELRPN: 11 atoms have been selected out of 4913 SELRPN: 11 atoms have been selected out of 4913 SELRPN: 11 atoms have been selected out of 4913 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 4913 SELRPN: 9 atoms have been selected out of 4913 SELRPN: 9 atoms have been selected out of 4913 SELRPN: 9 atoms have been selected out of 4913 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 4913 SELRPN: 6 atoms have been selected out of 4913 SELRPN: 6 atoms have been selected out of 4913 SELRPN: 6 atoms have been selected out of 4913 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 4913 SELRPN: 6 atoms have been selected out of 4913 SELRPN: 6 atoms have been selected out of 4913 SELRPN: 6 atoms have been selected out of 4913 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4913 SELRPN: 101 atoms have been selected out of 4913 SELRPN: 101 atoms have been selected out of 4913 SELRPN: 96 atoms have been selected out of 4913 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4913 SELRPN: 101 atoms have been selected out of 4913 SELRPN: 101 atoms have been selected out of 4913 SELRPN: 101 atoms have been selected out of 4913 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4913 SELRPN: 101 atoms have been selected out of 4913 SELRPN: 101 atoms have been selected out of 4913 SELRPN: 101 atoms have been selected out of 4913 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4913 SELRPN: 101 atoms have been selected out of 4913 SELRPN: 101 atoms have been selected out of 4913 SELRPN: 101 atoms have been selected out of 4913 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4913 SELRPN: 101 atoms have been selected out of 4913 SELRPN: 101 atoms have been selected out of 4913 SELRPN: 101 atoms have been selected out of 4913 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4913 atoms have been selected out of 4913 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4913 atoms have been selected out of 4913 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4913 atoms have been selected out of 4913 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= 14739 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 19.58936 12.70159 11.31118 velocity [A/ps] : 0.04603 -0.03429 -0.01359 ang. mom. [amu A/ps] : 9993.05690 -5419.06595 -14464.05333 kin. ener. [Kcal/mol] : 1.02133 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 19.58936 12.70159 11.31118 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)=-3229.888 E(kin)=6226.739 temperature=425.190 | | Etotal =-9456.627 grad(E)=32.786 E(BOND)=2037.065 E(ANGL)=1886.601 | | E(DIHE)=2317.580 E(IMPR)=364.645 E(VDW )=493.366 E(ELEC)=-16630.470 | | E(HARM)=0.000 E(CDIH)=22.468 E(NCS )=0.000 E(NOE )=52.118 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 588498 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588807 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588733 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588706 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3536.766 E(kin)=6258.327 temperature=427.347 | | Etotal =-9795.092 grad(E)=32.748 E(BOND)=1956.710 E(ANGL)=1828.846 | | E(DIHE)=2301.459 E(IMPR)=262.291 E(VDW )=543.450 E(ELEC)=-16750.820 | | E(HARM)=0.000 E(CDIH)=14.765 E(NCS )=0.000 E(NOE )=48.207 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3452.915 E(kin)=6263.539 temperature=427.703 | | Etotal =-9716.454 grad(E)=32.423 E(BOND)=2029.853 E(ANGL)=1791.558 | | E(DIHE)=2307.319 E(IMPR)=295.120 E(VDW )=553.502 E(ELEC)=-16751.778 | | E(HARM)=0.000 E(CDIH)=15.248 E(NCS )=0.000 E(NOE )=42.726 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=104.234 E(kin)=46.175 temperature=3.153 | | Etotal =86.378 grad(E)=0.277 E(BOND)=36.824 E(ANGL)=36.591 | | E(DIHE)=8.036 E(IMPR)=26.404 E(VDW )=19.270 E(ELEC)=43.207 | | E(HARM)=0.000 E(CDIH)=3.556 E(NCS )=0.000 E(NOE )=5.429 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 588797 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589108 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589181 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589218 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3743.005 E(kin)=6264.397 temperature=427.761 | | Etotal =-10007.402 grad(E)=32.246 E(BOND)=2005.902 E(ANGL)=1713.959 | | E(DIHE)=2309.529 E(IMPR)=291.229 E(VDW )=587.261 E(ELEC)=-16978.693 | | E(HARM)=0.000 E(CDIH)=16.127 E(NCS )=0.000 E(NOE )=47.285 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3681.774 E(kin)=6249.369 temperature=426.735 | | Etotal =-9931.143 grad(E)=32.122 E(BOND)=2004.923 E(ANGL)=1743.063 | | E(DIHE)=2310.365 E(IMPR)=274.726 E(VDW )=559.739 E(ELEC)=-16883.518 | | E(HARM)=0.000 E(CDIH)=13.307 E(NCS )=0.000 E(NOE )=46.252 | | 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)=54.705 E(kin)=49.573 temperature=3.385 | | Etotal =62.010 grad(E)=0.375 E(BOND)=30.314 E(ANGL)=37.220 | | E(DIHE)=7.186 E(IMPR)=13.884 E(VDW )=39.845 E(ELEC)=70.828 | | E(HARM)=0.000 E(CDIH)=3.494 E(NCS )=0.000 E(NOE )=3.583 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3567.344 E(kin)=6256.454 temperature=427.219 | | Etotal =-9823.798 grad(E)=32.272 E(BOND)=2017.388 E(ANGL)=1767.310 | | E(DIHE)=2308.842 E(IMPR)=284.923 E(VDW )=556.621 E(ELEC)=-16817.648 | | E(HARM)=0.000 E(CDIH)=14.277 E(NCS )=0.000 E(NOE )=44.489 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=141.502 E(kin)=48.425 temperature=3.307 | | Etotal =131.058 grad(E)=0.362 E(BOND)=35.956 E(ANGL)=44.160 | | E(DIHE)=7.774 E(IMPR)=23.430 E(VDW )=31.452 E(ELEC)=88.207 | | E(HARM)=0.000 E(CDIH)=3.657 E(NCS )=0.000 E(NOE )=4.926 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 589341 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589495 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589401 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589601 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3871.570 E(kin)=6228.275 temperature=425.295 | | Etotal =-10099.845 grad(E)=31.548 E(BOND)=1983.785 E(ANGL)=1711.702 | | E(DIHE)=2307.171 E(IMPR)=276.561 E(VDW )=610.092 E(ELEC)=-17048.418 | | E(HARM)=0.000 E(CDIH)=8.045 E(NCS )=0.000 E(NOE )=51.218 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-3823.223 E(kin)=6237.106 temperature=425.898 | | Etotal =-10060.329 grad(E)=31.914 E(BOND)=1995.903 E(ANGL)=1744.747 | | E(DIHE)=2300.630 E(IMPR)=276.071 E(VDW )=628.080 E(ELEC)=-17062.316 | | E(HARM)=0.000 E(CDIH)=12.198 E(NCS )=0.000 E(NOE )=44.357 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.303 E(kin)=39.346 temperature=2.687 | | Etotal =51.732 grad(E)=0.405 E(BOND)=26.554 E(ANGL)=40.693 | | E(DIHE)=6.371 E(IMPR)=6.942 E(VDW )=31.802 E(ELEC)=40.058 | | E(HARM)=0.000 E(CDIH)=6.039 E(NCS )=0.000 E(NOE )=6.668 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3652.637 E(kin)=6250.005 temperature=426.779 | | Etotal =-9902.642 grad(E)=32.153 E(BOND)=2010.226 E(ANGL)=1759.789 | | E(DIHE)=2306.105 E(IMPR)=281.972 E(VDW )=580.440 E(ELEC)=-16899.204 | | E(HARM)=0.000 E(CDIH)=13.584 E(NCS )=0.000 E(NOE )=44.445 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=168.338 E(kin)=46.503 temperature=3.175 | | Etotal =157.402 grad(E)=0.413 E(BOND)=34.634 E(ANGL)=44.330 | | E(DIHE)=8.295 E(IMPR)=19.986 E(VDW )=46.167 E(ELEC)=137.930 | | E(HARM)=0.000 E(CDIH)=4.694 E(NCS )=0.000 E(NOE )=5.568 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 589480 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589241 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589200 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589272 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3818.485 E(kin)=6248.915 temperature=426.704 | | Etotal =-10067.400 grad(E)=31.558 E(BOND)=1925.534 E(ANGL)=1735.996 | | E(DIHE)=2311.270 E(IMPR)=268.705 E(VDW )=537.758 E(ELEC)=-16890.747 | | E(HARM)=0.000 E(CDIH)=7.997 E(NCS )=0.000 E(NOE )=36.087 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3856.001 E(kin)=6217.913 temperature=424.587 | | Etotal =-10073.914 grad(E)=31.891 E(BOND)=1990.365 E(ANGL)=1728.342 | | E(DIHE)=2316.171 E(IMPR)=256.779 E(VDW )=522.074 E(ELEC)=-16944.498 | | E(HARM)=0.000 E(CDIH)=11.660 E(NCS )=0.000 E(NOE )=45.193 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.026 E(kin)=39.612 temperature=2.705 | | Etotal =46.813 grad(E)=0.242 E(BOND)=34.271 E(ANGL)=36.040 | | E(DIHE)=11.437 E(IMPR)=15.650 E(VDW )=43.250 E(ELEC)=45.842 | | E(HARM)=0.000 E(CDIH)=3.376 E(NCS )=0.000 E(NOE )=5.955 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3703.478 E(kin)=6241.982 temperature=426.231 | | Etotal =-9945.460 grad(E)=32.087 E(BOND)=2005.261 E(ANGL)=1751.928 | | E(DIHE)=2308.621 E(IMPR)=275.674 E(VDW )=565.849 E(ELEC)=-16910.527 | | E(HARM)=0.000 E(CDIH)=13.103 E(NCS )=0.000 E(NOE )=44.632 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=170.812 E(kin)=46.982 temperature=3.208 | | Etotal =156.938 grad(E)=0.394 E(BOND)=35.598 E(ANGL)=44.542 | | E(DIHE)=10.164 E(IMPR)=21.905 E(VDW )=52.009 E(ELEC)=123.201 | | E(HARM)=0.000 E(CDIH)=4.480 E(NCS )=0.000 E(NOE )=5.676 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 19.58936 12.70159 11.31118 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 4913 SELRPN: 779 atoms have been selected out of 4913 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 4913 SELRPN: 779 atoms have been selected out of 4913 SELRPN: 779 atoms have been selected out of 4913 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4913 atoms have been selected out of 4913 SELRPN: 4913 atoms have been selected out of 4913 SELRPN: 4913 atoms have been selected out of 4913 SELRPN: 4913 atoms have been selected out of 4913 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 4913 SELRPN: 11 atoms have been selected out of 4913 SELRPN: 11 atoms have been selected out of 4913 SELRPN: 11 atoms have been selected out of 4913 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 4913 SELRPN: 9 atoms have been selected out of 4913 SELRPN: 9 atoms have been selected out of 4913 SELRPN: 9 atoms have been selected out of 4913 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 4913 SELRPN: 6 atoms have been selected out of 4913 SELRPN: 6 atoms have been selected out of 4913 SELRPN: 6 atoms have been selected out of 4913 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 4913 SELRPN: 6 atoms have been selected out of 4913 SELRPN: 6 atoms have been selected out of 4913 SELRPN: 6 atoms have been selected out of 4913 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4913 SELRPN: 101 atoms have been selected out of 4913 SELRPN: 101 atoms have been selected out of 4913 SELRPN: 96 atoms have been selected out of 4913 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4913 SELRPN: 101 atoms have been selected out of 4913 SELRPN: 101 atoms have been selected out of 4913 SELRPN: 101 atoms have been selected out of 4913 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4913 SELRPN: 101 atoms have been selected out of 4913 SELRPN: 101 atoms have been selected out of 4913 SELRPN: 101 atoms have been selected out of 4913 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4913 SELRPN: 101 atoms have been selected out of 4913 SELRPN: 101 atoms have been selected out of 4913 SELRPN: 101 atoms have been selected out of 4913 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4913 SELRPN: 101 atoms have been selected out of 4913 SELRPN: 101 atoms have been selected out of 4913 SELRPN: 101 atoms have been selected out of 4913 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4913 atoms have been selected out of 4913 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4913 atoms have been selected out of 4913 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4913 atoms have been selected out of 4913 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= 14739 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 19.58936 12.70159 11.31118 velocity [A/ps] : -0.02204 0.00449 -0.02895 ang. mom. [amu A/ps] :-443462.66458-165580.33168 68470.57984 kin. ener. [Kcal/mol] : 0.39442 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 19.58936 12.70159 11.31118 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)=-4055.978 E(kin)=5887.883 temperature=402.051 | | Etotal =-9943.861 grad(E)=31.353 E(BOND)=1895.200 E(ANGL)=1782.387 | | E(DIHE)=2311.270 E(IMPR)=376.187 E(VDW )=537.758 E(ELEC)=-16890.747 | | E(HARM)=0.000 E(CDIH)=7.997 E(NCS )=0.000 E(NOE )=36.087 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 589531 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589582 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589698 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589849 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4510.597 E(kin)=5851.201 temperature=399.547 | | Etotal =-10361.799 grad(E)=30.871 E(BOND)=1892.203 E(ANGL)=1639.755 | | E(DIHE)=2315.444 E(IMPR)=281.953 E(VDW )=530.328 E(ELEC)=-17074.386 | | E(HARM)=0.000 E(CDIH)=10.267 E(NCS )=0.000 E(NOE )=42.636 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4332.110 E(kin)=5912.730 temperature=403.748 | | Etotal =-10244.840 grad(E)=31.180 E(BOND)=1920.988 E(ANGL)=1668.057 | | E(DIHE)=2315.333 E(IMPR)=297.267 E(VDW )=494.279 E(ELEC)=-16994.736 | | E(HARM)=0.000 E(CDIH)=11.545 E(NCS )=0.000 E(NOE )=42.427 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=144.183 E(kin)=39.953 temperature=2.728 | | Etotal =124.621 grad(E)=0.238 E(BOND)=35.323 E(ANGL)=36.884 | | E(DIHE)=8.467 E(IMPR)=22.638 E(VDW )=15.676 E(ELEC)=58.787 | | E(HARM)=0.000 E(CDIH)=2.253 E(NCS )=0.000 E(NOE )=4.717 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 590096 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590176 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590092 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590048 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4573.102 E(kin)=5863.513 temperature=400.387 | | Etotal =-10436.615 grad(E)=30.957 E(BOND)=1890.493 E(ANGL)=1620.939 | | E(DIHE)=2317.588 E(IMPR)=274.324 E(VDW )=561.029 E(ELEC)=-17167.315 | | E(HARM)=0.000 E(CDIH)=15.212 E(NCS )=0.000 E(NOE )=51.113 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4517.019 E(kin)=5866.313 temperature=400.578 | | Etotal =-10383.332 grad(E)=30.972 E(BOND)=1901.195 E(ANGL)=1646.148 | | E(DIHE)=2309.875 E(IMPR)=268.110 E(VDW )=559.471 E(ELEC)=-17122.432 | | E(HARM)=0.000 E(CDIH)=11.049 E(NCS )=0.000 E(NOE )=43.251 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.168 E(kin)=30.809 temperature=2.104 | | Etotal =40.519 grad(E)=0.184 E(BOND)=29.209 E(ANGL)=24.121 | | E(DIHE)=8.774 E(IMPR)=8.543 E(VDW )=22.936 E(ELEC)=40.146 | | E(HARM)=0.000 E(CDIH)=3.220 E(NCS )=0.000 E(NOE )=4.414 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-4424.564 E(kin)=5889.522 temperature=402.163 | | Etotal =-10314.086 grad(E)=31.076 E(BOND)=1911.092 E(ANGL)=1657.103 | | E(DIHE)=2312.604 E(IMPR)=282.688 E(VDW )=526.875 E(ELEC)=-17058.584 | | E(HARM)=0.000 E(CDIH)=11.297 E(NCS )=0.000 E(NOE )=42.839 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=138.442 E(kin)=42.560 temperature=2.906 | | Etotal =115.677 grad(E)=0.237 E(BOND)=33.888 E(ANGL)=33.032 | | E(DIHE)=9.043 E(IMPR)=22.478 E(VDW )=38.058 E(ELEC)=81.304 | | E(HARM)=0.000 E(CDIH)=2.790 E(NCS )=0.000 E(NOE )=4.586 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 590225 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590709 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590824 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4644.901 E(kin)=5806.366 temperature=396.485 | | Etotal =-10451.267 grad(E)=31.263 E(BOND)=1911.144 E(ANGL)=1610.212 | | E(DIHE)=2333.202 E(IMPR)=268.109 E(VDW )=621.908 E(ELEC)=-17254.040 | | E(HARM)=0.000 E(CDIH)=13.840 E(NCS )=0.000 E(NOE )=44.358 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4597.843 E(kin)=5866.103 temperature=400.564 | | Etotal =-10463.947 grad(E)=30.886 E(BOND)=1892.117 E(ANGL)=1622.745 | | E(DIHE)=2311.306 E(IMPR)=259.045 E(VDW )=550.361 E(ELEC)=-17155.965 | | E(HARM)=0.000 E(CDIH)=11.338 E(NCS )=0.000 E(NOE )=45.107 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.371 E(kin)=40.245 temperature=2.748 | | Etotal =51.782 grad(E)=0.214 E(BOND)=30.555 E(ANGL)=29.489 | | E(DIHE)=10.861 E(IMPR)=8.543 E(VDW )=34.753 E(ELEC)=48.483 | | E(HARM)=0.000 E(CDIH)=2.620 E(NCS )=0.000 E(NOE )=2.900 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4482.324 E(kin)=5881.716 temperature=401.630 | | Etotal =-10364.040 grad(E)=31.012 E(BOND)=1904.767 E(ANGL)=1645.650 | | E(DIHE)=2312.171 E(IMPR)=274.807 E(VDW )=534.704 E(ELEC)=-17091.044 | | E(HARM)=0.000 E(CDIH)=11.311 E(NCS )=0.000 E(NOE )=43.595 | | 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 150 steps ----------------------- | E(kin)+E(total)=140.868 E(kin)=43.236 temperature=2.952 | | Etotal =121.677 grad(E)=0.246 E(BOND)=34.012 E(ANGL)=35.772 | | E(DIHE)=9.706 E(IMPR)=22.032 E(VDW )=38.610 E(ELEC)=85.427 | | E(HARM)=0.000 E(CDIH)=2.734 E(NCS )=0.000 E(NOE )=4.239 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 591059 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591189 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591838 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592534 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4749.407 E(kin)=5846.194 temperature=399.205 | | Etotal =-10595.601 grad(E)=30.980 E(BOND)=1913.201 E(ANGL)=1590.958 | | E(DIHE)=2288.522 E(IMPR)=262.447 E(VDW )=672.630 E(ELEC)=-17396.132 | | E(HARM)=0.000 E(CDIH)=10.469 E(NCS )=0.000 E(NOE )=62.303 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4671.977 E(kin)=5872.136 temperature=400.976 | | Etotal =-10544.114 grad(E)=30.783 E(BOND)=1897.110 E(ANGL)=1603.703 | | E(DIHE)=2309.048 E(IMPR)=271.613 E(VDW )=655.554 E(ELEC)=-17342.223 | | E(HARM)=0.000 E(CDIH)=11.292 E(NCS )=0.000 E(NOE )=49.789 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.327 E(kin)=33.786 temperature=2.307 | | Etotal =59.831 grad(E)=0.246 E(BOND)=20.944 E(ANGL)=24.305 | | E(DIHE)=13.058 E(IMPR)=11.307 E(VDW )=10.056 E(ELEC)=42.115 | | E(HARM)=0.000 E(CDIH)=4.545 E(NCS )=0.000 E(NOE )=5.895 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4529.737 E(kin)=5879.321 temperature=401.467 | | Etotal =-10409.058 grad(E)=30.955 E(BOND)=1902.853 E(ANGL)=1635.163 | | E(DIHE)=2311.390 E(IMPR)=274.009 E(VDW )=564.916 E(ELEC)=-17153.839 | | E(HARM)=0.000 E(CDIH)=11.306 E(NCS )=0.000 E(NOE )=45.144 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=148.648 E(kin)=41.287 temperature=2.819 | | Etotal =134.458 grad(E)=0.265 E(BOND)=31.437 E(ANGL)=37.912 | | E(DIHE)=10.729 E(IMPR)=19.948 E(VDW )=62.304 E(ELEC)=133.215 | | E(HARM)=0.000 E(CDIH)=3.282 E(NCS )=0.000 E(NOE )=5.418 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 19.58936 12.70159 11.31118 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 4913 SELRPN: 779 atoms have been selected out of 4913 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 4913 SELRPN: 779 atoms have been selected out of 4913 SELRPN: 779 atoms have been selected out of 4913 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4913 atoms have been selected out of 4913 SELRPN: 4913 atoms have been selected out of 4913 SELRPN: 4913 atoms have been selected out of 4913 SELRPN: 4913 atoms have been selected out of 4913 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 4913 SELRPN: 11 atoms have been selected out of 4913 SELRPN: 11 atoms have been selected out of 4913 SELRPN: 11 atoms have been selected out of 4913 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 4913 SELRPN: 9 atoms have been selected out of 4913 SELRPN: 9 atoms have been selected out of 4913 SELRPN: 9 atoms have been selected out of 4913 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 4913 SELRPN: 6 atoms have been selected out of 4913 SELRPN: 6 atoms have been selected out of 4913 SELRPN: 6 atoms have been selected out of 4913 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 4913 SELRPN: 6 atoms have been selected out of 4913 SELRPN: 6 atoms have been selected out of 4913 SELRPN: 6 atoms have been selected out of 4913 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4913 SELRPN: 101 atoms have been selected out of 4913 SELRPN: 101 atoms have been selected out of 4913 SELRPN: 96 atoms have been selected out of 4913 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4913 SELRPN: 101 atoms have been selected out of 4913 SELRPN: 101 atoms have been selected out of 4913 SELRPN: 101 atoms have been selected out of 4913 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4913 SELRPN: 101 atoms have been selected out of 4913 SELRPN: 101 atoms have been selected out of 4913 SELRPN: 101 atoms have been selected out of 4913 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4913 SELRPN: 101 atoms have been selected out of 4913 SELRPN: 101 atoms have been selected out of 4913 SELRPN: 101 atoms have been selected out of 4913 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4913 SELRPN: 101 atoms have been selected out of 4913 SELRPN: 101 atoms have been selected out of 4913 SELRPN: 101 atoms have been selected out of 4913 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4913 atoms have been selected out of 4913 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4913 atoms have been selected out of 4913 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4913 atoms have been selected out of 4913 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= 14739 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 19.58936 12.70159 11.31118 velocity [A/ps] : 0.00249 0.07643 0.03470 ang. mom. [amu A/ps] : -29109.22616 -54119.53588 123686.59903 kin. ener. [Kcal/mol] : 2.06991 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 19.58936 12.70159 11.31118 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)=-4877.003 E(kin)=5605.060 temperature=382.739 | | Etotal =-10482.063 grad(E)=30.785 E(BOND)=1879.736 E(ANGL)=1632.982 | | E(DIHE)=2288.522 E(IMPR)=367.426 E(VDW )=672.630 E(ELEC)=-17396.132 | | E(HARM)=0.000 E(CDIH)=10.469 E(NCS )=0.000 E(NOE )=62.303 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 592556 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592314 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592537 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5466.974 E(kin)=5514.757 temperature=376.573 | | Etotal =-10981.731 grad(E)=30.101 E(BOND)=1811.355 E(ANGL)=1533.909 | | E(DIHE)=2296.936 E(IMPR)=275.886 E(VDW )=592.114 E(ELEC)=-17555.105 | | E(HARM)=0.000 E(CDIH)=9.539 E(NCS )=0.000 E(NOE )=53.634 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5214.933 E(kin)=5562.925 temperature=379.862 | | Etotal =-10777.859 grad(E)=30.440 E(BOND)=1872.920 E(ANGL)=1550.891 | | E(DIHE)=2295.738 E(IMPR)=286.587 E(VDW )=615.561 E(ELEC)=-17459.663 | | E(HARM)=0.000 E(CDIH)=11.845 E(NCS )=0.000 E(NOE )=48.262 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=172.993 E(kin)=31.699 temperature=2.165 | | Etotal =156.717 grad(E)=0.258 E(BOND)=27.511 E(ANGL)=46.237 | | E(DIHE)=6.894 E(IMPR)=23.782 E(VDW )=29.495 E(ELEC)=51.058 | | E(HARM)=0.000 E(CDIH)=2.615 E(NCS )=0.000 E(NOE )=7.756 | | 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 592711 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592954 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593079 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593392 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5548.350 E(kin)=5505.401 temperature=375.934 | | Etotal =-11053.751 grad(E)=29.939 E(BOND)=1811.588 E(ANGL)=1517.980 | | E(DIHE)=2295.819 E(IMPR)=263.189 E(VDW )=705.375 E(ELEC)=-17704.088 | | E(HARM)=0.000 E(CDIH)=7.930 E(NCS )=0.000 E(NOE )=48.456 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5503.378 E(kin)=5501.284 temperature=375.653 | | Etotal =-11004.661 grad(E)=30.021 E(BOND)=1833.584 E(ANGL)=1532.085 | | E(DIHE)=2306.573 E(IMPR)=242.602 E(VDW )=632.900 E(ELEC)=-17607.134 | | E(HARM)=0.000 E(CDIH)=9.666 E(NCS )=0.000 E(NOE )=45.062 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.510 E(kin)=26.448 temperature=1.806 | | Etotal =36.715 grad(E)=0.109 E(BOND)=25.668 E(ANGL)=26.094 | | E(DIHE)=10.154 E(IMPR)=16.466 E(VDW )=33.731 E(ELEC)=45.704 | | E(HARM)=0.000 E(CDIH)=2.178 E(NCS )=0.000 E(NOE )=6.682 | | E(COUP)=0.000 E(CARB)=0.000 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)=-5359.156 E(kin)=5532.104 temperature=377.757 | | Etotal =-10891.260 grad(E)=30.231 E(BOND)=1853.252 E(ANGL)=1541.488 | | E(DIHE)=2301.156 E(IMPR)=264.594 E(VDW )=624.231 E(ELEC)=-17533.398 | | E(HARM)=0.000 E(CDIH)=10.756 E(NCS )=0.000 E(NOE )=46.662 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=189.971 E(kin)=42.451 temperature=2.899 | | Etotal =160.667 grad(E)=0.288 E(BOND)=33.086 E(ANGL)=38.701 | | E(DIHE)=10.230 E(IMPR)=30.034 E(VDW )=32.849 E(ELEC)=88.231 | | E(HARM)=0.000 E(CDIH)=2.642 E(NCS )=0.000 E(NOE )=7.414 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 593619 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593854 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594124 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594652 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5611.090 E(kin)=5481.197 temperature=374.281 | | Etotal =-11092.287 grad(E)=30.066 E(BOND)=1821.095 E(ANGL)=1572.650 | | E(DIHE)=2313.793 E(IMPR)=248.950 E(VDW )=650.431 E(ELEC)=-17753.048 | | E(HARM)=0.000 E(CDIH)=6.294 E(NCS )=0.000 E(NOE )=47.548 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5546.173 E(kin)=5499.210 temperature=375.511 | | Etotal =-11045.383 grad(E)=30.029 E(BOND)=1835.635 E(ANGL)=1533.857 | | E(DIHE)=2306.961 E(IMPR)=259.571 E(VDW )=703.234 E(ELEC)=-17738.690 | | E(HARM)=0.000 E(CDIH)=11.572 E(NCS )=0.000 E(NOE )=42.478 | | 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)=29.234 E(kin)=34.664 temperature=2.367 | | Etotal =48.464 grad(E)=0.187 E(BOND)=28.328 E(ANGL)=26.025 | | E(DIHE)=6.172 E(IMPR)=6.141 E(VDW )=36.628 E(ELEC)=24.892 | | E(HARM)=0.000 E(CDIH)=3.194 E(NCS )=0.000 E(NOE )=6.108 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5421.495 E(kin)=5521.140 temperature=377.008 | | Etotal =-10942.634 grad(E)=30.163 E(BOND)=1847.380 E(ANGL)=1538.944 | | E(DIHE)=2303.091 E(IMPR)=262.920 E(VDW )=650.565 E(ELEC)=-17601.829 | | E(HARM)=0.000 E(CDIH)=11.028 E(NCS )=0.000 E(NOE )=45.267 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=179.211 E(kin)=42.923 temperature=2.931 | | Etotal =152.548 grad(E)=0.276 E(BOND)=32.653 E(ANGL)=35.175 | | E(DIHE)=9.485 E(IMPR)=24.890 E(VDW )=50.533 E(ELEC)=121.498 | | E(HARM)=0.000 E(CDIH)=2.864 E(NCS )=0.000 E(NOE )=7.278 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 595162 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595271 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595769 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596155 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5465.856 E(kin)=5414.407 temperature=369.720 | | Etotal =-10880.264 grad(E)=30.251 E(BOND)=1819.883 E(ANGL)=1533.395 | | E(DIHE)=2315.549 E(IMPR)=269.987 E(VDW )=640.205 E(ELEC)=-17504.409 | | E(HARM)=0.000 E(CDIH)=8.308 E(NCS )=0.000 E(NOE )=36.819 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5517.382 E(kin)=5472.485 temperature=373.686 | | Etotal =-10989.868 grad(E)=30.040 E(BOND)=1834.632 E(ANGL)=1533.654 | | E(DIHE)=2299.073 E(IMPR)=269.470 E(VDW )=669.758 E(ELEC)=-17646.746 | | E(HARM)=0.000 E(CDIH)=8.114 E(NCS )=0.000 E(NOE )=42.177 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=66.421 E(kin)=40.047 temperature=2.735 | | Etotal =70.579 grad(E)=0.218 E(BOND)=27.682 E(ANGL)=26.271 | | E(DIHE)=7.720 E(IMPR)=7.234 E(VDW )=24.190 E(ELEC)=64.551 | | E(HARM)=0.000 E(CDIH)=2.408 E(NCS )=0.000 E(NOE )=6.972 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5445.467 E(kin)=5508.976 temperature=376.178 | | Etotal =-10954.443 grad(E)=30.132 E(BOND)=1844.193 E(ANGL)=1537.622 | | E(DIHE)=2302.086 E(IMPR)=264.557 E(VDW )=655.363 E(ELEC)=-17613.058 | | E(HARM)=0.000 E(CDIH)=10.299 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 200 steps ----------------------- | E(kin)+E(total)=164.055 E(kin)=47.187 temperature=3.222 | | Etotal =138.264 grad(E)=0.268 E(BOND)=31.964 E(ANGL)=33.252 | | E(DIHE)=9.241 E(IMPR)=22.040 E(VDW )=46.158 E(ELEC)=111.765 | | E(HARM)=0.000 E(CDIH)=3.032 E(NCS )=0.000 E(NOE )=7.326 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 19.58936 12.70159 11.31118 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 4913 SELRPN: 779 atoms have been selected out of 4913 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 4913 SELRPN: 779 atoms have been selected out of 4913 SELRPN: 779 atoms have been selected out of 4913 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4913 atoms have been selected out of 4913 SELRPN: 4913 atoms have been selected out of 4913 SELRPN: 4913 atoms have been selected out of 4913 SELRPN: 4913 atoms have been selected out of 4913 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 4913 SELRPN: 11 atoms have been selected out of 4913 SELRPN: 11 atoms have been selected out of 4913 SELRPN: 11 atoms have been selected out of 4913 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 4913 SELRPN: 9 atoms have been selected out of 4913 SELRPN: 9 atoms have been selected out of 4913 SELRPN: 9 atoms have been selected out of 4913 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 4913 SELRPN: 6 atoms have been selected out of 4913 SELRPN: 6 atoms have been selected out of 4913 SELRPN: 6 atoms have been selected out of 4913 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 4913 SELRPN: 6 atoms have been selected out of 4913 SELRPN: 6 atoms have been selected out of 4913 SELRPN: 6 atoms have been selected out of 4913 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4913 SELRPN: 101 atoms have been selected out of 4913 SELRPN: 101 atoms have been selected out of 4913 SELRPN: 96 atoms have been selected out of 4913 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4913 SELRPN: 101 atoms have been selected out of 4913 SELRPN: 101 atoms have been selected out of 4913 SELRPN: 101 atoms have been selected out of 4913 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4913 SELRPN: 101 atoms have been selected out of 4913 SELRPN: 101 atoms have been selected out of 4913 SELRPN: 101 atoms have been selected out of 4913 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4913 SELRPN: 101 atoms have been selected out of 4913 SELRPN: 101 atoms have been selected out of 4913 SELRPN: 101 atoms have been selected out of 4913 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4913 SELRPN: 101 atoms have been selected out of 4913 SELRPN: 101 atoms have been selected out of 4913 SELRPN: 101 atoms have been selected out of 4913 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4913 atoms have been selected out of 4913 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4913 atoms have been selected out of 4913 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4913 atoms have been selected out of 4913 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= 14739 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 19.58936 12.70159 11.31118 velocity [A/ps] : 0.01436 -0.04747 -0.00230 ang. mom. [amu A/ps] : 6948.88909 160303.01994 -72731.55155 kin. ener. [Kcal/mol] : 0.72354 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 19.58936 12.70159 11.31118 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)=-5587.168 E(kin)=5169.790 temperature=353.017 | | Etotal =-10756.958 grad(E)=30.161 E(BOND)=1791.755 E(ANGL)=1576.834 | | E(DIHE)=2315.549 E(IMPR)=377.982 E(VDW )=640.205 E(ELEC)=-17504.409 | | E(HARM)=0.000 E(CDIH)=8.308 E(NCS )=0.000 E(NOE )=36.819 | | 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 596223 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596459 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596980 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6049.121 E(kin)=5171.470 temperature=353.131 | | Etotal =-11220.591 grad(E)=29.114 E(BOND)=1734.919 E(ANGL)=1478.625 | | E(DIHE)=2307.860 E(IMPR)=268.243 E(VDW )=614.184 E(ELEC)=-17682.723 | | E(HARM)=0.000 E(CDIH)=11.208 E(NCS )=0.000 E(NOE )=47.092 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5886.586 E(kin)=5181.629 temperature=353.825 | | Etotal =-11068.215 grad(E)=29.637 E(BOND)=1766.473 E(ANGL)=1503.475 | | E(DIHE)=2299.116 E(IMPR)=289.649 E(VDW )=593.059 E(ELEC)=-17573.544 | | E(HARM)=0.000 E(CDIH)=10.850 E(NCS )=0.000 E(NOE )=42.708 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=136.652 E(kin)=39.963 temperature=2.729 | | Etotal =109.079 grad(E)=0.222 E(BOND)=23.574 E(ANGL)=24.931 | | E(DIHE)=10.106 E(IMPR)=24.732 E(VDW )=23.819 E(ELEC)=71.347 | | E(HARM)=0.000 E(CDIH)=3.154 E(NCS )=0.000 E(NOE )=4.973 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 597233 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597707 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598123 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598686 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6334.412 E(kin)=5106.143 temperature=348.671 | | Etotal =-11440.556 grad(E)=28.980 E(BOND)=1754.455 E(ANGL)=1429.848 | | E(DIHE)=2307.013 E(IMPR)=257.012 E(VDW )=706.071 E(ELEC)=-17961.244 | | E(HARM)=0.000 E(CDIH)=8.597 E(NCS )=0.000 E(NOE )=57.692 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6202.325 E(kin)=5159.237 temperature=352.296 | | Etotal =-11361.562 grad(E)=29.183 E(BOND)=1742.895 E(ANGL)=1462.969 | | E(DIHE)=2308.248 E(IMPR)=265.976 E(VDW )=684.549 E(ELEC)=-17877.564 | | E(HARM)=0.000 E(CDIH)=8.396 E(NCS )=0.000 E(NOE )=42.970 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=97.165 E(kin)=31.217 temperature=2.132 | | Etotal =95.031 grad(E)=0.217 E(BOND)=30.547 E(ANGL)=34.309 | | E(DIHE)=6.146 E(IMPR)=11.284 E(VDW )=46.230 E(ELEC)=95.019 | | E(HARM)=0.000 E(CDIH)=2.326 E(NCS )=0.000 E(NOE )=6.003 | | 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)=-6044.455 E(kin)=5170.433 temperature=353.061 | | Etotal =-11214.889 grad(E)=29.410 E(BOND)=1754.684 E(ANGL)=1483.222 | | E(DIHE)=2303.682 E(IMPR)=277.812 E(VDW )=638.804 E(ELEC)=-17725.554 | | E(HARM)=0.000 E(CDIH)=9.623 E(NCS )=0.000 E(NOE )=42.839 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=197.434 E(kin)=37.565 temperature=2.565 | | Etotal =178.823 grad(E)=0.316 E(BOND)=29.722 E(ANGL)=36.187 | | E(DIHE)=9.529 E(IMPR)=22.575 E(VDW )=58.693 E(ELEC)=173.685 | | E(HARM)=0.000 E(CDIH)=3.031 E(NCS )=0.000 E(NOE )=5.514 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 599106 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599623 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600366 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6403.203 E(kin)=5178.946 temperature=353.642 | | Etotal =-11582.149 grad(E)=28.712 E(BOND)=1666.826 E(ANGL)=1424.803 | | E(DIHE)=2298.018 E(IMPR)=244.021 E(VDW )=708.202 E(ELEC)=-17989.802 | | E(HARM)=0.000 E(CDIH)=15.670 E(NCS )=0.000 E(NOE )=50.113 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6369.482 E(kin)=5136.017 temperature=350.711 | | Etotal =-11505.499 grad(E)=28.944 E(BOND)=1713.406 E(ANGL)=1416.695 | | E(DIHE)=2301.969 E(IMPR)=249.659 E(VDW )=658.266 E(ELEC)=-17902.835 | | E(HARM)=0.000 E(CDIH)=12.242 E(NCS )=0.000 E(NOE )=45.099 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.601 E(kin)=26.567 temperature=1.814 | | Etotal =28.632 grad(E)=0.109 E(BOND)=26.676 E(ANGL)=18.353 | | E(DIHE)=7.633 E(IMPR)=16.271 E(VDW )=43.569 E(ELEC)=58.328 | | E(HARM)=0.000 E(CDIH)=2.930 E(NCS )=0.000 E(NOE )=7.669 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6152.798 E(kin)=5158.961 temperature=352.277 | | Etotal =-11311.759 grad(E)=29.255 E(BOND)=1740.925 E(ANGL)=1461.046 | | E(DIHE)=2303.111 E(IMPR)=268.428 E(VDW )=645.291 E(ELEC)=-17784.648 | | E(HARM)=0.000 E(CDIH)=10.496 E(NCS )=0.000 E(NOE )=43.592 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=222.609 E(kin)=37.937 temperature=2.591 | | Etotal =200.896 grad(E)=0.345 E(BOND)=34.710 E(ANGL)=44.371 | | E(DIHE)=8.978 E(IMPR)=24.579 E(VDW )=54.896 E(ELEC)=168.016 | | E(HARM)=0.000 E(CDIH)=3.242 E(NCS )=0.000 E(NOE )=6.404 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 601159 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601827 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602596 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603653 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6313.611 E(kin)=5104.166 temperature=348.536 | | Etotal =-11417.777 grad(E)=29.245 E(BOND)=1749.689 E(ANGL)=1445.178 | | E(DIHE)=2321.568 E(IMPR)=254.660 E(VDW )=679.693 E(ELEC)=-17937.217 | | E(HARM)=0.000 E(CDIH)=8.416 E(NCS )=0.000 E(NOE )=60.236 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6358.397 E(kin)=5113.694 temperature=349.186 | | Etotal =-11472.091 grad(E)=28.922 E(BOND)=1720.116 E(ANGL)=1428.134 | | E(DIHE)=2314.246 E(IMPR)=260.814 E(VDW )=721.124 E(ELEC)=-17974.113 | | E(HARM)=0.000 E(CDIH)=8.979 E(NCS )=0.000 E(NOE )=48.610 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=53.265 E(kin)=33.382 temperature=2.279 | | Etotal =59.786 grad(E)=0.167 E(BOND)=26.000 E(ANGL)=27.606 | | E(DIHE)=8.206 E(IMPR)=15.830 E(VDW )=20.377 E(ELEC)=23.197 | | E(HARM)=0.000 E(CDIH)=2.565 E(NCS )=0.000 E(NOE )=7.660 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6204.197 E(kin)=5147.644 temperature=351.505 | | Etotal =-11351.842 grad(E)=29.172 E(BOND)=1735.722 E(ANGL)=1452.818 | | E(DIHE)=2305.895 E(IMPR)=266.524 E(VDW )=664.249 E(ELEC)=-17832.014 | | E(HARM)=0.000 E(CDIH)=10.117 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=214.012 E(kin)=41.740 temperature=2.850 | | Etotal =189.692 grad(E)=0.342 E(BOND)=33.967 E(ANGL)=43.246 | | E(DIHE)=10.027 E(IMPR)=22.948 E(VDW )=58.670 E(ELEC)=167.443 | | E(HARM)=0.000 E(CDIH)=3.156 E(NCS )=0.000 E(NOE )=7.081 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 19.58936 12.70159 11.31118 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 4913 SELRPN: 779 atoms have been selected out of 4913 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 4913 SELRPN: 779 atoms have been selected out of 4913 SELRPN: 779 atoms have been selected out of 4913 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4913 atoms have been selected out of 4913 SELRPN: 4913 atoms have been selected out of 4913 SELRPN: 4913 atoms have been selected out of 4913 SELRPN: 4913 atoms have been selected out of 4913 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 4913 SELRPN: 11 atoms have been selected out of 4913 SELRPN: 11 atoms have been selected out of 4913 SELRPN: 11 atoms have been selected out of 4913 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 4913 SELRPN: 9 atoms have been selected out of 4913 SELRPN: 9 atoms have been selected out of 4913 SELRPN: 9 atoms have been selected out of 4913 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 4913 SELRPN: 6 atoms have been selected out of 4913 SELRPN: 6 atoms have been selected out of 4913 SELRPN: 6 atoms have been selected out of 4913 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 4913 SELRPN: 6 atoms have been selected out of 4913 SELRPN: 6 atoms have been selected out of 4913 SELRPN: 6 atoms have been selected out of 4913 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4913 SELRPN: 101 atoms have been selected out of 4913 SELRPN: 101 atoms have been selected out of 4913 SELRPN: 96 atoms have been selected out of 4913 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4913 SELRPN: 101 atoms have been selected out of 4913 SELRPN: 101 atoms have been selected out of 4913 SELRPN: 101 atoms have been selected out of 4913 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4913 SELRPN: 101 atoms have been selected out of 4913 SELRPN: 101 atoms have been selected out of 4913 SELRPN: 101 atoms have been selected out of 4913 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4913 SELRPN: 101 atoms have been selected out of 4913 SELRPN: 101 atoms have been selected out of 4913 SELRPN: 101 atoms have been selected out of 4913 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4913 SELRPN: 101 atoms have been selected out of 4913 SELRPN: 101 atoms have been selected out of 4913 SELRPN: 101 atoms have been selected out of 4913 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4913 atoms have been selected out of 4913 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4913 atoms have been selected out of 4913 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4913 atoms have been selected out of 4913 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= 14739 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 19.58936 12.70159 11.31118 velocity [A/ps] : -0.03293 -0.01784 -0.02135 ang. mom. [amu A/ps] : 45393.83266 55095.64936 -81331.75181 kin. ener. [Kcal/mol] : 0.54558 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 19.58936 12.70159 11.31118 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)=-6428.237 E(kin)=4873.048 temperature=332.754 | | Etotal =-11301.284 grad(E)=29.241 E(BOND)=1723.245 E(ANGL)=1486.250 | | E(DIHE)=2321.568 E(IMPR)=356.524 E(VDW )=679.693 E(ELEC)=-17937.217 | | E(HARM)=0.000 E(CDIH)=8.416 E(NCS )=0.000 E(NOE )=60.236 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 604371 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604490 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604726 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7067.153 E(kin)=4778.472 temperature=326.296 | | Etotal =-11845.625 grad(E)=27.990 E(BOND)=1651.951 E(ANGL)=1346.619 | | E(DIHE)=2317.370 E(IMPR)=254.745 E(VDW )=691.615 E(ELEC)=-18160.952 | | E(HARM)=0.000 E(CDIH)=9.354 E(NCS )=0.000 E(NOE )=43.672 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6839.381 E(kin)=4835.940 temperature=330.220 | | Etotal =-11675.321 grad(E)=28.183 E(BOND)=1678.952 E(ANGL)=1379.071 | | E(DIHE)=2317.730 E(IMPR)=264.170 E(VDW )=667.604 E(ELEC)=-18043.927 | | E(HARM)=0.000 E(CDIH)=10.937 E(NCS )=0.000 E(NOE )=50.141 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=184.285 E(kin)=45.867 temperature=3.132 | | Etotal =149.166 grad(E)=0.310 E(BOND)=28.043 E(ANGL)=41.299 | | E(DIHE)=6.233 E(IMPR)=27.174 E(VDW )=17.080 E(ELEC)=70.573 | | E(HARM)=0.000 E(CDIH)=3.212 E(NCS )=0.000 E(NOE )=6.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 604880 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605021 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605185 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605632 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7186.861 E(kin)=4796.497 temperature=327.527 | | Etotal =-11983.358 grad(E)=27.750 E(BOND)=1646.647 E(ANGL)=1346.434 | | E(DIHE)=2306.793 E(IMPR)=245.739 E(VDW )=807.479 E(ELEC)=-18399.228 | | E(HARM)=0.000 E(CDIH)=13.863 E(NCS )=0.000 E(NOE )=48.915 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7133.520 E(kin)=4774.445 temperature=326.021 | | Etotal =-11907.965 grad(E)=27.773 E(BOND)=1659.564 E(ANGL)=1341.581 | | E(DIHE)=2306.656 E(IMPR)=243.365 E(VDW )=754.464 E(ELEC)=-18270.553 | | E(HARM)=0.000 E(CDIH)=9.423 E(NCS )=0.000 E(NOE )=47.535 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.906 E(kin)=22.214 temperature=1.517 | | Etotal =42.965 grad(E)=0.199 E(BOND)=22.031 E(ANGL)=23.343 | | E(DIHE)=8.844 E(IMPR)=15.424 E(VDW )=55.074 E(ELEC)=87.135 | | E(HARM)=0.000 E(CDIH)=2.638 E(NCS )=0.000 E(NOE )=3.267 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-6986.450 E(kin)=4805.193 temperature=328.120 | | Etotal =-11791.643 grad(E)=27.978 E(BOND)=1669.258 E(ANGL)=1360.326 | | E(DIHE)=2312.193 E(IMPR)=253.768 E(VDW )=711.034 E(ELEC)=-18157.240 | | E(HARM)=0.000 E(CDIH)=10.180 E(NCS )=0.000 E(NOE )=48.838 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=198.219 E(kin)=47.372 temperature=3.235 | | Etotal =159.934 grad(E)=0.332 E(BOND)=27.016 E(ANGL)=38.427 | | E(DIHE)=9.445 E(IMPR)=24.421 E(VDW )=59.570 E(ELEC)=138.298 | | E(HARM)=0.000 E(CDIH)=3.035 E(NCS )=0.000 E(NOE )=5.368 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 606141 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606496 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606917 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7315.237 E(kin)=4744.897 temperature=324.003 | | Etotal =-12060.134 grad(E)=27.636 E(BOND)=1597.022 E(ANGL)=1344.748 | | E(DIHE)=2299.061 E(IMPR)=262.956 E(VDW )=759.641 E(ELEC)=-18374.155 | | E(HARM)=0.000 E(CDIH)=13.738 E(NCS )=0.000 E(NOE )=36.854 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7249.495 E(kin)=4774.114 temperature=325.998 | | Etotal =-12023.609 grad(E)=27.583 E(BOND)=1643.378 E(ANGL)=1322.590 | | E(DIHE)=2294.656 E(IMPR)=249.838 E(VDW )=761.026 E(ELEC)=-18345.675 | | E(HARM)=0.000 E(CDIH)=7.818 E(NCS )=0.000 E(NOE )=42.760 | | 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)=29.766 E(kin)=24.707 temperature=1.687 | | Etotal =38.618 grad(E)=0.131 E(BOND)=25.127 E(ANGL)=30.296 | | E(DIHE)=9.157 E(IMPR)=9.050 E(VDW )=23.708 E(ELEC)=29.579 | | E(HARM)=0.000 E(CDIH)=1.981 E(NCS )=0.000 E(NOE )=3.506 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7074.132 E(kin)=4794.833 temperature=327.413 | | Etotal =-11868.965 grad(E)=27.846 E(BOND)=1660.631 E(ANGL)=1347.747 | | E(DIHE)=2306.347 E(IMPR)=252.458 E(VDW )=727.698 E(ELEC)=-18220.052 | | E(HARM)=0.000 E(CDIH)=9.393 E(NCS )=0.000 E(NOE )=46.812 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=204.610 E(kin)=43.751 temperature=2.988 | | Etotal =171.777 grad(E)=0.337 E(BOND)=29.084 E(ANGL)=40.085 | | E(DIHE)=12.480 E(IMPR)=20.696 E(VDW )=55.754 E(ELEC)=144.683 | | E(HARM)=0.000 E(CDIH)=2.948 E(NCS )=0.000 E(NOE )=5.614 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 607481 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 608327 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609058 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609642 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7361.263 E(kin)=4733.966 temperature=323.257 | | Etotal =-12095.230 grad(E)=27.523 E(BOND)=1640.519 E(ANGL)=1303.541 | | E(DIHE)=2294.896 E(IMPR)=249.734 E(VDW )=867.737 E(ELEC)=-18502.750 | | E(HARM)=0.000 E(CDIH)=7.720 E(NCS )=0.000 E(NOE )=43.373 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-7364.377 E(kin)=4764.971 temperature=325.374 | | Etotal =-12129.348 grad(E)=27.407 E(BOND)=1631.209 E(ANGL)=1313.856 | | E(DIHE)=2295.214 E(IMPR)=252.949 E(VDW )=825.007 E(ELEC)=-18500.185 | | E(HARM)=0.000 E(CDIH)=9.463 E(NCS )=0.000 E(NOE )=43.140 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.492 E(kin)=28.997 temperature=1.980 | | Etotal =30.643 grad(E)=0.163 E(BOND)=27.022 E(ANGL)=24.712 | | E(DIHE)=5.501 E(IMPR)=11.237 E(VDW )=31.271 E(ELEC)=43.024 | | E(HARM)=0.000 E(CDIH)=2.243 E(NCS )=0.000 E(NOE )=3.377 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7146.693 E(kin)=4787.368 temperature=326.903 | | Etotal =-11934.061 grad(E)=27.736 E(BOND)=1653.276 E(ANGL)=1339.274 | | E(DIHE)=2303.564 E(IMPR)=252.581 E(VDW )=752.025 E(ELEC)=-18290.085 | | E(HARM)=0.000 E(CDIH)=9.410 E(NCS )=0.000 E(NOE )=45.894 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=217.560 E(kin)=42.580 temperature=2.908 | | Etotal =187.290 grad(E)=0.358 E(BOND)=31.293 E(ANGL)=39.663 | | E(DIHE)=12.150 E(IMPR)=18.784 E(VDW )=65.964 E(ELEC)=175.718 | | E(HARM)=0.000 E(CDIH)=2.789 E(NCS )=0.000 E(NOE )=5.387 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 19.58936 12.70159 11.31118 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 4913 SELRPN: 779 atoms have been selected out of 4913 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 4913 SELRPN: 779 atoms have been selected out of 4913 SELRPN: 779 atoms have been selected out of 4913 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4913 atoms have been selected out of 4913 SELRPN: 4913 atoms have been selected out of 4913 SELRPN: 4913 atoms have been selected out of 4913 SELRPN: 4913 atoms have been selected out of 4913 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 4913 SELRPN: 11 atoms have been selected out of 4913 SELRPN: 11 atoms have been selected out of 4913 SELRPN: 11 atoms have been selected out of 4913 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 4913 SELRPN: 9 atoms have been selected out of 4913 SELRPN: 9 atoms have been selected out of 4913 SELRPN: 9 atoms have been selected out of 4913 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 4913 SELRPN: 6 atoms have been selected out of 4913 SELRPN: 6 atoms have been selected out of 4913 SELRPN: 6 atoms have been selected out of 4913 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 4913 SELRPN: 6 atoms have been selected out of 4913 SELRPN: 6 atoms have been selected out of 4913 SELRPN: 6 atoms have been selected out of 4913 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4913 SELRPN: 101 atoms have been selected out of 4913 SELRPN: 101 atoms have been selected out of 4913 SELRPN: 96 atoms have been selected out of 4913 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4913 SELRPN: 101 atoms have been selected out of 4913 SELRPN: 101 atoms have been selected out of 4913 SELRPN: 101 atoms have been selected out of 4913 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4913 SELRPN: 101 atoms have been selected out of 4913 SELRPN: 101 atoms have been selected out of 4913 SELRPN: 101 atoms have been selected out of 4913 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4913 SELRPN: 101 atoms have been selected out of 4913 SELRPN: 101 atoms have been selected out of 4913 SELRPN: 101 atoms have been selected out of 4913 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4913 SELRPN: 101 atoms have been selected out of 4913 SELRPN: 101 atoms have been selected out of 4913 SELRPN: 101 atoms have been selected out of 4913 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4913 atoms have been selected out of 4913 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4913 atoms have been selected out of 4913 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4913 atoms have been selected out of 4913 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= 14739 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 19.58936 12.70159 11.31118 velocity [A/ps] : 0.00844 0.00385 0.00188 ang. mom. [amu A/ps] : -38504.90956 -62192.33587 167626.18278 kin. ener. [Kcal/mol] : 0.02627 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 19.58936 12.70159 11.31118 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)=-7580.862 E(kin)=4403.937 temperature=300.721 | | Etotal =-11984.800 grad(E)=27.635 E(BOND)=1614.889 E(ANGL)=1343.115 | | E(DIHE)=2294.896 E(IMPR)=346.219 E(VDW )=867.737 E(ELEC)=-18502.750 | | E(HARM)=0.000 E(CDIH)=7.720 E(NCS )=0.000 E(NOE )=43.373 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 610159 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610482 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610828 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8074.707 E(kin)=4418.383 temperature=301.707 | | Etotal =-12493.090 grad(E)=26.597 E(BOND)=1566.421 E(ANGL)=1251.141 | | E(DIHE)=2288.800 E(IMPR)=222.629 E(VDW )=800.078 E(ELEC)=-18674.382 | | E(HARM)=0.000 E(CDIH)=11.836 E(NCS )=0.000 E(NOE )=40.387 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7866.011 E(kin)=4453.896 temperature=304.132 | | Etotal =-12319.907 grad(E)=26.937 E(BOND)=1594.798 E(ANGL)=1270.458 | | E(DIHE)=2294.522 E(IMPR)=258.719 E(VDW )=767.491 E(ELEC)=-18559.575 | | E(HARM)=0.000 E(CDIH)=9.167 E(NCS )=0.000 E(NOE )=44.513 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=151.452 E(kin)=32.195 temperature=2.198 | | Etotal =136.059 grad(E)=0.314 E(BOND)=34.244 E(ANGL)=27.544 | | E(DIHE)=5.736 E(IMPR)=21.223 E(VDW )=37.706 E(ELEC)=71.453 | | E(HARM)=0.000 E(CDIH)=1.852 E(NCS )=0.000 E(NOE )=3.706 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 611308 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611870 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612427 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612800 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8215.401 E(kin)=4387.461 temperature=299.596 | | Etotal =-12602.861 grad(E)=26.740 E(BOND)=1563.164 E(ANGL)=1238.656 | | E(DIHE)=2312.869 E(IMPR)=228.197 E(VDW )=773.324 E(ELEC)=-18783.868 | | E(HARM)=0.000 E(CDIH)=9.260 E(NCS )=0.000 E(NOE )=55.537 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8147.200 E(kin)=4411.205 temperature=301.217 | | Etotal =-12558.404 grad(E)=26.491 E(BOND)=1562.529 E(ANGL)=1231.256 | | E(DIHE)=2302.583 E(IMPR)=227.607 E(VDW )=824.193 E(ELEC)=-18761.113 | | E(HARM)=0.000 E(CDIH)=7.096 E(NCS )=0.000 E(NOE )=47.445 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=50.804 E(kin)=30.986 temperature=2.116 | | Etotal =58.913 grad(E)=0.270 E(BOND)=26.710 E(ANGL)=16.817 | | E(DIHE)=9.466 E(IMPR)=9.363 E(VDW )=46.284 E(ELEC)=54.911 | | E(HARM)=0.000 E(CDIH)=3.054 E(NCS )=0.000 E(NOE )=5.242 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8006.605 E(kin)=4432.550 temperature=302.675 | | Etotal =-12439.156 grad(E)=26.714 E(BOND)=1578.664 E(ANGL)=1250.857 | | E(DIHE)=2298.553 E(IMPR)=243.163 E(VDW )=795.842 E(ELEC)=-18660.344 | | E(HARM)=0.000 E(CDIH)=8.132 E(NCS )=0.000 E(NOE )=45.979 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=180.350 E(kin)=38.131 temperature=2.604 | | Etotal =158.781 grad(E)=0.368 E(BOND)=34.689 E(ANGL)=30.082 | | E(DIHE)=8.803 E(IMPR)=22.606 E(VDW )=50.851 E(ELEC)=119.225 | | E(HARM)=0.000 E(CDIH)=2.730 E(NCS )=0.000 E(NOE )=4.770 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 613710 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614393 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615270 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8272.580 E(kin)=4358.620 temperature=297.626 | | Etotal =-12631.200 grad(E)=26.408 E(BOND)=1538.532 E(ANGL)=1223.986 | | E(DIHE)=2305.051 E(IMPR)=216.268 E(VDW )=815.841 E(ELEC)=-18782.180 | | E(HARM)=0.000 E(CDIH)=9.947 E(NCS )=0.000 E(NOE )=41.357 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8253.477 E(kin)=4399.186 temperature=300.396 | | Etotal =-12652.663 grad(E)=26.288 E(BOND)=1555.823 E(ANGL)=1219.340 | | E(DIHE)=2304.725 E(IMPR)=230.577 E(VDW )=855.495 E(ELEC)=-18871.539 | | E(HARM)=0.000 E(CDIH)=7.018 E(NCS )=0.000 E(NOE )=45.898 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.227 E(kin)=25.774 temperature=1.760 | | Etotal =28.490 grad(E)=0.254 E(BOND)=21.213 E(ANGL)=27.374 | | E(DIHE)=7.207 E(IMPR)=10.378 E(VDW )=35.800 E(ELEC)=44.376 | | E(HARM)=0.000 E(CDIH)=2.908 E(NCS )=0.000 E(NOE )=3.894 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8088.896 E(kin)=4421.429 temperature=301.915 | | Etotal =-12510.325 grad(E)=26.572 E(BOND)=1571.050 E(ANGL)=1240.351 | | E(DIHE)=2300.610 E(IMPR)=238.968 E(VDW )=815.726 E(ELEC)=-18730.742 | | E(HARM)=0.000 E(CDIH)=7.760 E(NCS )=0.000 E(NOE )=45.952 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=187.924 E(kin)=37.923 temperature=2.590 | | Etotal =164.950 grad(E)=0.390 E(BOND)=32.683 E(ANGL)=32.769 | | E(DIHE)=8.800 E(IMPR)=20.293 E(VDW )=54.239 E(ELEC)=141.579 | | E(HARM)=0.000 E(CDIH)=2.839 E(NCS )=0.000 E(NOE )=4.497 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 616100 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617137 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617618 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8294.068 E(kin)=4397.019 temperature=300.248 | | Etotal =-12691.087 grad(E)=25.921 E(BOND)=1488.604 E(ANGL)=1199.677 | | E(DIHE)=2307.137 E(IMPR)=234.745 E(VDW )=809.937 E(ELEC)=-18796.254 | | E(HARM)=0.000 E(CDIH)=9.693 E(NCS )=0.000 E(NOE )=55.374 | | 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)=-8279.856 E(kin)=4396.033 temperature=300.181 | | Etotal =-12675.889 grad(E)=26.241 E(BOND)=1550.222 E(ANGL)=1209.739 | | E(DIHE)=2296.236 E(IMPR)=229.336 E(VDW )=838.268 E(ELEC)=-18854.293 | | E(HARM)=0.000 E(CDIH)=7.848 E(NCS )=0.000 E(NOE )=46.757 | | 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)=10.978 E(kin)=21.384 temperature=1.460 | | Etotal =23.751 grad(E)=0.215 E(BOND)=30.228 E(ANGL)=21.454 | | E(DIHE)=7.285 E(IMPR)=10.609 E(VDW )=32.177 E(ELEC)=42.841 | | E(HARM)=0.000 E(CDIH)=2.257 E(NCS )=0.000 E(NOE )=4.818 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-8136.636 E(kin)=4415.080 temperature=301.482 | | Etotal =-12551.716 grad(E)=26.489 E(BOND)=1565.843 E(ANGL)=1232.698 | | E(DIHE)=2299.516 E(IMPR)=236.560 E(VDW )=821.362 E(ELEC)=-18761.630 | | E(HARM)=0.000 E(CDIH)=7.782 E(NCS )=0.000 E(NOE )=46.153 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=182.631 E(kin)=36.247 temperature=2.475 | | Etotal =160.271 grad(E)=0.383 E(BOND)=33.330 E(ANGL)=33.108 | | E(DIHE)=8.657 E(IMPR)=18.825 E(VDW )=50.601 E(ELEC)=135.479 | | E(HARM)=0.000 E(CDIH)=2.706 E(NCS )=0.000 E(NOE )=4.593 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 19.58936 12.70159 11.31118 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 4913 SELRPN: 779 atoms have been selected out of 4913 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 4913 SELRPN: 779 atoms have been selected out of 4913 SELRPN: 779 atoms have been selected out of 4913 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4913 atoms have been selected out of 4913 SELRPN: 4913 atoms have been selected out of 4913 SELRPN: 4913 atoms have been selected out of 4913 SELRPN: 4913 atoms have been selected out of 4913 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 4913 SELRPN: 11 atoms have been selected out of 4913 SELRPN: 11 atoms have been selected out of 4913 SELRPN: 11 atoms have been selected out of 4913 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 4913 SELRPN: 9 atoms have been selected out of 4913 SELRPN: 9 atoms have been selected out of 4913 SELRPN: 9 atoms have been selected out of 4913 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 4913 SELRPN: 6 atoms have been selected out of 4913 SELRPN: 6 atoms have been selected out of 4913 SELRPN: 6 atoms have been selected out of 4913 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 4913 SELRPN: 6 atoms have been selected out of 4913 SELRPN: 6 atoms have been selected out of 4913 SELRPN: 6 atoms have been selected out of 4913 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4913 SELRPN: 101 atoms have been selected out of 4913 SELRPN: 101 atoms have been selected out of 4913 SELRPN: 96 atoms have been selected out of 4913 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4913 SELRPN: 101 atoms have been selected out of 4913 SELRPN: 101 atoms have been selected out of 4913 SELRPN: 101 atoms have been selected out of 4913 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4913 SELRPN: 101 atoms have been selected out of 4913 SELRPN: 101 atoms have been selected out of 4913 SELRPN: 101 atoms have been selected out of 4913 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4913 SELRPN: 101 atoms have been selected out of 4913 SELRPN: 101 atoms have been selected out of 4913 SELRPN: 101 atoms have been selected out of 4913 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4913 SELRPN: 101 atoms have been selected out of 4913 SELRPN: 101 atoms have been selected out of 4913 SELRPN: 101 atoms have been selected out of 4913 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4913 atoms have been selected out of 4913 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4913 atoms have been selected out of 4913 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4913 atoms have been selected out of 4913 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= 14739 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 19.58936 12.70159 11.31118 velocity [A/ps] : 0.04118 0.04744 0.00675 ang. mom. [amu A/ps] :-237178.78861-130243.12195 4191.31491 kin. ener. [Kcal/mol] : 1.17192 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 19.58936 12.70159 11.31118 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)=-8604.553 E(kin)=3996.639 temperature=272.909 | | Etotal =-12601.192 grad(E)=26.097 E(BOND)=1466.378 E(ANGL)=1236.410 | | E(DIHE)=2307.137 E(IMPR)=310.133 E(VDW )=809.937 E(ELEC)=-18796.254 | | E(HARM)=0.000 E(CDIH)=9.693 E(NCS )=0.000 E(NOE )=55.374 | | 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 618075 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617966 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617994 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8971.084 E(kin)=4073.437 temperature=278.153 | | Etotal =-13044.522 grad(E)=25.427 E(BOND)=1466.662 E(ANGL)=1143.997 | | E(DIHE)=2288.995 E(IMPR)=219.796 E(VDW )=801.927 E(ELEC)=-19019.866 | | E(HARM)=0.000 E(CDIH)=6.296 E(NCS )=0.000 E(NOE )=47.670 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8815.767 E(kin)=4074.024 temperature=278.193 | | Etotal =-12889.791 grad(E)=25.678 E(BOND)=1506.545 E(ANGL)=1158.055 | | E(DIHE)=2302.514 E(IMPR)=227.077 E(VDW )=785.581 E(ELEC)=-18929.155 | | E(HARM)=0.000 E(CDIH)=7.847 E(NCS )=0.000 E(NOE )=51.746 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=113.611 E(kin)=26.922 temperature=1.838 | | Etotal =102.265 grad(E)=0.219 E(BOND)=30.645 E(ANGL)=25.350 | | E(DIHE)=10.122 E(IMPR)=16.608 E(VDW )=12.948 E(ELEC)=54.487 | | E(HARM)=0.000 E(CDIH)=2.312 E(NCS )=0.000 E(NOE )=4.361 | | 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 618145 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618676 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619217 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9077.110 E(kin)=4088.248 temperature=279.164 | | Etotal =-13165.358 grad(E)=25.254 E(BOND)=1471.783 E(ANGL)=1151.471 | | E(DIHE)=2307.554 E(IMPR)=210.206 E(VDW )=890.618 E(ELEC)=-19257.264 | | E(HARM)=0.000 E(CDIH)=13.421 E(NCS )=0.000 E(NOE )=46.853 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9009.188 E(kin)=4041.067 temperature=275.942 | | Etotal =-13050.255 grad(E)=25.394 E(BOND)=1494.179 E(ANGL)=1134.003 | | E(DIHE)=2304.552 E(IMPR)=216.727 E(VDW )=918.901 E(ELEC)=-19172.900 | | E(HARM)=0.000 E(CDIH)=6.471 E(NCS )=0.000 E(NOE )=47.810 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.790 E(kin)=30.256 temperature=2.066 | | Etotal =44.699 grad(E)=0.192 E(BOND)=19.607 E(ANGL)=14.346 | | E(DIHE)=8.689 E(IMPR)=6.813 E(VDW )=58.628 E(ELEC)=80.901 | | E(HARM)=0.000 E(CDIH)=1.650 E(NCS )=0.000 E(NOE )=2.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8912.477 E(kin)=4057.546 temperature=277.068 | | Etotal =-12970.023 grad(E)=25.536 E(BOND)=1500.362 E(ANGL)=1146.029 | | E(DIHE)=2303.533 E(IMPR)=221.902 E(VDW )=852.241 E(ELEC)=-19051.028 | | E(HARM)=0.000 E(CDIH)=7.159 E(NCS )=0.000 E(NOE )=49.778 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=126.753 E(kin)=33.040 temperature=2.256 | | Etotal =112.540 grad(E)=0.250 E(BOND)=26.457 E(ANGL)=23.850 | | E(DIHE)=9.487 E(IMPR)=13.708 E(VDW )=79.031 E(ELEC)=140.035 | | E(HARM)=0.000 E(CDIH)=2.123 E(NCS )=0.000 E(NOE )=4.094 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 619652 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620221 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621003 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9120.719 E(kin)=4033.022 temperature=275.393 | | Etotal =-13153.741 grad(E)=25.367 E(BOND)=1485.089 E(ANGL)=1161.504 | | E(DIHE)=2286.985 E(IMPR)=200.568 E(VDW )=932.869 E(ELEC)=-19277.791 | | E(HARM)=0.000 E(CDIH)=7.509 E(NCS )=0.000 E(NOE )=49.526 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9119.164 E(kin)=4030.940 temperature=275.251 | | Etotal =-13150.104 grad(E)=25.246 E(BOND)=1486.409 E(ANGL)=1144.967 | | E(DIHE)=2294.313 E(IMPR)=221.034 E(VDW )=953.104 E(ELEC)=-19303.790 | | E(HARM)=0.000 E(CDIH)=6.830 E(NCS )=0.000 E(NOE )=47.029 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.856 E(kin)=23.642 temperature=1.614 | | Etotal =22.987 grad(E)=0.149 E(BOND)=23.636 E(ANGL)=16.462 | | E(DIHE)=8.395 E(IMPR)=9.260 E(VDW )=33.824 E(ELEC)=37.074 | | E(HARM)=0.000 E(CDIH)=2.611 E(NCS )=0.000 E(NOE )=5.411 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8981.373 E(kin)=4048.677 temperature=276.462 | | Etotal =-13030.050 grad(E)=25.439 E(BOND)=1495.711 E(ANGL)=1145.675 | | E(DIHE)=2300.460 E(IMPR)=221.613 E(VDW )=885.862 E(ELEC)=-19135.282 | | E(HARM)=0.000 E(CDIH)=7.049 E(NCS )=0.000 E(NOE )=48.862 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=142.306 E(kin)=32.732 temperature=2.235 | | Etotal =125.802 grad(E)=0.260 E(BOND)=26.385 E(ANGL)=21.675 | | E(DIHE)=10.119 E(IMPR)=12.410 E(VDW )=82.499 E(ELEC)=166.520 | | E(HARM)=0.000 E(CDIH)=2.302 E(NCS )=0.000 E(NOE )=4.755 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 621505 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622343 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622964 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623859 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9207.545 E(kin)=4025.480 temperature=274.878 | | Etotal =-13233.025 grad(E)=25.285 E(BOND)=1469.873 E(ANGL)=1129.000 | | E(DIHE)=2289.923 E(IMPR)=215.423 E(VDW )=1002.373 E(ELEC)=-19390.054 | | E(HARM)=0.000 E(CDIH)=9.313 E(NCS )=0.000 E(NOE )=41.123 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9148.509 E(kin)=4038.272 temperature=275.752 | | Etotal =-13186.780 grad(E)=25.208 E(BOND)=1487.240 E(ANGL)=1127.093 | | E(DIHE)=2287.463 E(IMPR)=217.469 E(VDW )=952.601 E(ELEC)=-19311.746 | | E(HARM)=0.000 E(CDIH)=7.579 E(NCS )=0.000 E(NOE )=45.522 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.577 E(kin)=29.526 temperature=2.016 | | Etotal =43.427 grad(E)=0.141 E(BOND)=22.512 E(ANGL)=20.372 | | E(DIHE)=8.172 E(IMPR)=10.638 E(VDW )=37.882 E(ELEC)=70.669 | | E(HARM)=0.000 E(CDIH)=2.056 E(NCS )=0.000 E(NOE )=6.985 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9023.157 E(kin)=4046.076 temperature=276.284 | | Etotal =-13069.233 grad(E)=25.381 E(BOND)=1493.593 E(ANGL)=1141.029 | | E(DIHE)=2297.210 E(IMPR)=220.577 E(VDW )=902.547 E(ELEC)=-19179.398 | | E(HARM)=0.000 E(CDIH)=7.182 E(NCS )=0.000 E(NOE )=48.027 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=143.632 E(kin)=32.277 temperature=2.204 | | Etotal =130.180 grad(E)=0.257 E(BOND)=25.735 E(ANGL)=22.822 | | E(DIHE)=11.187 E(IMPR)=12.125 E(VDW )=79.363 E(ELEC)=166.985 | | E(HARM)=0.000 E(CDIH)=2.255 E(NCS )=0.000 E(NOE )=5.590 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 19.58936 12.70159 11.31118 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 4913 SELRPN: 779 atoms have been selected out of 4913 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 4913 SELRPN: 779 atoms have been selected out of 4913 SELRPN: 779 atoms have been selected out of 4913 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4913 atoms have been selected out of 4913 SELRPN: 4913 atoms have been selected out of 4913 SELRPN: 4913 atoms have been selected out of 4913 SELRPN: 4913 atoms have been selected out of 4913 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 4913 SELRPN: 11 atoms have been selected out of 4913 SELRPN: 11 atoms have been selected out of 4913 SELRPN: 11 atoms have been selected out of 4913 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 4913 SELRPN: 9 atoms have been selected out of 4913 SELRPN: 9 atoms have been selected out of 4913 SELRPN: 9 atoms have been selected out of 4913 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 4913 SELRPN: 6 atoms have been selected out of 4913 SELRPN: 6 atoms have been selected out of 4913 SELRPN: 6 atoms have been selected out of 4913 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 4913 SELRPN: 6 atoms have been selected out of 4913 SELRPN: 6 atoms have been selected out of 4913 SELRPN: 6 atoms have been selected out of 4913 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4913 SELRPN: 101 atoms have been selected out of 4913 SELRPN: 101 atoms have been selected out of 4913 SELRPN: 96 atoms have been selected out of 4913 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4913 SELRPN: 101 atoms have been selected out of 4913 SELRPN: 101 atoms have been selected out of 4913 SELRPN: 101 atoms have been selected out of 4913 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4913 SELRPN: 101 atoms have been selected out of 4913 SELRPN: 101 atoms have been selected out of 4913 SELRPN: 101 atoms have been selected out of 4913 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4913 SELRPN: 101 atoms have been selected out of 4913 SELRPN: 101 atoms have been selected out of 4913 SELRPN: 101 atoms have been selected out of 4913 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4913 SELRPN: 101 atoms have been selected out of 4913 SELRPN: 101 atoms have been selected out of 4913 SELRPN: 101 atoms have been selected out of 4913 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4913 atoms have been selected out of 4913 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4913 atoms have been selected out of 4913 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4913 atoms have been selected out of 4913 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= 14739 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 19.58936 12.70159 11.31118 velocity [A/ps] : -0.00363 -0.00403 0.00045 ang. mom. [amu A/ps] :-246794.92221 33492.07818-115008.22721 kin. ener. [Kcal/mol] : 0.00869 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 19.58936 12.70159 11.31118 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)=-9468.364 E(kin)=3684.376 temperature=251.586 | | Etotal =-13152.740 grad(E)=25.583 E(BOND)=1448.427 E(ANGL)=1165.461 | | E(DIHE)=2289.923 E(IMPR)=280.694 E(VDW )=1002.373 E(ELEC)=-19390.054 | | E(HARM)=0.000 E(CDIH)=9.313 E(NCS )=0.000 E(NOE )=41.123 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 624231 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624561 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624848 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9871.189 E(kin)=3663.521 temperature=250.162 | | Etotal =-13534.711 grad(E)=24.581 E(BOND)=1418.982 E(ANGL)=1075.953 | | E(DIHE)=2287.679 E(IMPR)=201.796 E(VDW )=905.713 E(ELEC)=-19475.545 | | E(HARM)=0.000 E(CDIH)=4.545 E(NCS )=0.000 E(NOE )=46.166 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9704.470 E(kin)=3709.933 temperature=253.331 | | Etotal =-13414.403 grad(E)=24.789 E(BOND)=1441.457 E(ANGL)=1076.684 | | E(DIHE)=2289.832 E(IMPR)=215.827 E(VDW )=930.709 E(ELEC)=-19421.549 | | E(HARM)=0.000 E(CDIH)=8.205 E(NCS )=0.000 E(NOE )=44.431 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=113.210 E(kin)=29.440 temperature=2.010 | | Etotal =99.766 grad(E)=0.250 E(BOND)=23.191 E(ANGL)=26.316 | | E(DIHE)=8.400 E(IMPR)=13.361 E(VDW )=41.793 E(ELEC)=19.381 | | E(HARM)=0.000 E(CDIH)=2.675 E(NCS )=0.000 E(NOE )=5.277 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 625183 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626036 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626690 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10012.536 E(kin)=3667.563 temperature=250.438 | | Etotal =-13680.099 grad(E)=24.324 E(BOND)=1406.084 E(ANGL)=1065.802 | | E(DIHE)=2304.868 E(IMPR)=189.605 E(VDW )=954.869 E(ELEC)=-19663.686 | | E(HARM)=0.000 E(CDIH)=8.972 E(NCS )=0.000 E(NOE )=53.387 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9969.521 E(kin)=3678.397 temperature=251.178 | | Etotal =-13647.918 grad(E)=24.374 E(BOND)=1416.644 E(ANGL)=1054.644 | | E(DIHE)=2295.713 E(IMPR)=209.017 E(VDW )=944.274 E(ELEC)=-19620.814 | | E(HARM)=0.000 E(CDIH)=6.313 E(NCS )=0.000 E(NOE )=46.291 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=51.614 E(kin)=21.009 temperature=1.435 | | Etotal =45.589 grad(E)=0.157 E(BOND)=19.056 E(ANGL)=14.760 | | E(DIHE)=7.262 E(IMPR)=7.830 E(VDW )=26.631 E(ELEC)=50.572 | | E(HARM)=0.000 E(CDIH)=2.283 E(NCS )=0.000 E(NOE )=4.427 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9836.996 E(kin)=3694.165 temperature=252.254 | | Etotal =-13531.161 grad(E)=24.582 E(BOND)=1429.050 E(ANGL)=1065.664 | | E(DIHE)=2292.773 E(IMPR)=212.422 E(VDW )=937.491 E(ELEC)=-19521.182 | | E(HARM)=0.000 E(CDIH)=7.259 E(NCS )=0.000 E(NOE )=45.361 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=159.070 E(kin)=30.044 temperature=2.052 | | Etotal =140.172 grad(E)=0.294 E(BOND)=24.585 E(ANGL)=24.013 | | E(DIHE)=8.384 E(IMPR)=11.468 E(VDW )=35.693 E(ELEC)=106.739 | | E(HARM)=0.000 E(CDIH)=2.660 E(NCS )=0.000 E(NOE )=4.958 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 627372 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628349 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 629341 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10065.458 E(kin)=3694.959 temperature=252.309 | | Etotal =-13760.418 grad(E)=24.281 E(BOND)=1399.646 E(ANGL)=1028.820 | | E(DIHE)=2300.139 E(IMPR)=188.408 E(VDW )=1120.436 E(ELEC)=-19867.808 | | E(HARM)=0.000 E(CDIH)=11.227 E(NCS )=0.000 E(NOE )=58.715 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10074.233 E(kin)=3668.182 temperature=250.480 | | Etotal =-13742.414 grad(E)=24.204 E(BOND)=1403.255 E(ANGL)=1038.202 | | E(DIHE)=2304.779 E(IMPR)=195.545 E(VDW )=1006.356 E(ELEC)=-19743.008 | | E(HARM)=0.000 E(CDIH)=7.650 E(NCS )=0.000 E(NOE )=44.806 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.572 E(kin)=26.936 temperature=1.839 | | Etotal =30.958 grad(E)=0.110 E(BOND)=15.489 E(ANGL)=14.652 | | E(DIHE)=7.744 E(IMPR)=8.579 E(VDW )=75.353 E(ELEC)=85.152 | | E(HARM)=0.000 E(CDIH)=1.784 E(NCS )=0.000 E(NOE )=4.895 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9916.075 E(kin)=3685.504 temperature=251.663 | | Etotal =-13601.579 grad(E)=24.456 E(BOND)=1420.452 E(ANGL)=1056.510 | | E(DIHE)=2296.775 E(IMPR)=206.796 E(VDW )=960.446 E(ELEC)=-19595.124 | | E(HARM)=0.000 E(CDIH)=7.389 E(NCS )=0.000 E(NOE )=45.176 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=172.242 E(kin)=31.522 temperature=2.152 | | Etotal =152.760 grad(E)=0.306 E(BOND)=25.115 E(ANGL)=24.971 | | E(DIHE)=9.944 E(IMPR)=13.248 E(VDW )=61.610 E(ELEC)=144.732 | | E(HARM)=0.000 E(CDIH)=2.411 E(NCS )=0.000 E(NOE )=4.944 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 630341 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 631374 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 632465 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10161.972 E(kin)=3663.764 temperature=250.178 | | Etotal =-13825.736 grad(E)=24.272 E(BOND)=1401.215 E(ANGL)=1061.396 | | E(DIHE)=2295.856 E(IMPR)=206.357 E(VDW )=1134.497 E(ELEC)=-19980.833 | | E(HARM)=0.000 E(CDIH)=8.979 E(NCS )=0.000 E(NOE )=46.797 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10135.569 E(kin)=3672.813 temperature=250.796 | | Etotal =-13808.382 grad(E)=24.112 E(BOND)=1405.190 E(ANGL)=1033.020 | | E(DIHE)=2300.151 E(IMPR)=199.492 E(VDW )=1111.345 E(ELEC)=-19911.124 | | E(HARM)=0.000 E(CDIH)=6.654 E(NCS )=0.000 E(NOE )=46.890 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.648 E(kin)=22.376 temperature=1.528 | | Etotal =27.985 grad(E)=0.187 E(BOND)=19.770 E(ANGL)=18.543 | | E(DIHE)=4.290 E(IMPR)=8.410 E(VDW )=26.270 E(ELEC)=48.442 | | E(HARM)=0.000 E(CDIH)=1.461 E(NCS )=0.000 E(NOE )=4.288 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9970.948 E(kin)=3682.331 temperature=251.446 | | Etotal =-13653.280 grad(E)=24.370 E(BOND)=1416.637 E(ANGL)=1050.638 | | E(DIHE)=2297.619 E(IMPR)=204.970 E(VDW )=998.171 E(ELEC)=-19674.124 | | E(HARM)=0.000 E(CDIH)=7.205 E(NCS )=0.000 E(NOE )=45.605 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=177.412 E(kin)=30.010 temperature=2.049 | | Etotal =160.363 grad(E)=0.318 E(BOND)=24.788 E(ANGL)=25.634 | | E(DIHE)=8.995 E(IMPR)=12.622 E(VDW )=85.375 E(ELEC)=187.137 | | E(HARM)=0.000 E(CDIH)=2.235 E(NCS )=0.000 E(NOE )=4.846 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 19.58936 12.70159 11.31118 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 4913 SELRPN: 779 atoms have been selected out of 4913 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 4913 SELRPN: 779 atoms have been selected out of 4913 SELRPN: 779 atoms have been selected out of 4913 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4913 atoms have been selected out of 4913 SELRPN: 4913 atoms have been selected out of 4913 SELRPN: 4913 atoms have been selected out of 4913 SELRPN: 4913 atoms have been selected out of 4913 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 4913 SELRPN: 11 atoms have been selected out of 4913 SELRPN: 11 atoms have been selected out of 4913 SELRPN: 11 atoms have been selected out of 4913 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 4913 SELRPN: 9 atoms have been selected out of 4913 SELRPN: 9 atoms have been selected out of 4913 SELRPN: 9 atoms have been selected out of 4913 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 4913 SELRPN: 6 atoms have been selected out of 4913 SELRPN: 6 atoms have been selected out of 4913 SELRPN: 6 atoms have been selected out of 4913 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 4913 SELRPN: 6 atoms have been selected out of 4913 SELRPN: 6 atoms have been selected out of 4913 SELRPN: 6 atoms have been selected out of 4913 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4913 SELRPN: 101 atoms have been selected out of 4913 SELRPN: 101 atoms have been selected out of 4913 SELRPN: 96 atoms have been selected out of 4913 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4913 SELRPN: 101 atoms have been selected out of 4913 SELRPN: 101 atoms have been selected out of 4913 SELRPN: 101 atoms have been selected out of 4913 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4913 SELRPN: 101 atoms have been selected out of 4913 SELRPN: 101 atoms have been selected out of 4913 SELRPN: 101 atoms have been selected out of 4913 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4913 SELRPN: 101 atoms have been selected out of 4913 SELRPN: 101 atoms have been selected out of 4913 SELRPN: 101 atoms have been selected out of 4913 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4913 SELRPN: 101 atoms have been selected out of 4913 SELRPN: 101 atoms have been selected out of 4913 SELRPN: 101 atoms have been selected out of 4913 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4913 atoms have been selected out of 4913 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4913 atoms have been selected out of 4913 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4913 atoms have been selected out of 4913 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= 14739 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 19.58936 12.70159 11.31118 velocity [A/ps] : 0.00986 -0.00659 -0.01763 ang. mom. [amu A/ps] : 90743.67739 351.53992 110680.63369 kin. ener. [Kcal/mol] : 0.13255 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 19.58936 12.70159 11.31118 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)=-10421.280 E(kin)=3327.442 temperature=227.213 | | Etotal =-13748.723 grad(E)=24.704 E(BOND)=1381.908 E(ANGL)=1096.318 | | E(DIHE)=2295.856 E(IMPR)=267.756 E(VDW )=1134.497 E(ELEC)=-19980.833 | | E(HARM)=0.000 E(CDIH)=8.979 E(NCS )=0.000 E(NOE )=46.797 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 632683 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 632628 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10824.119 E(kin)=3321.226 temperature=226.788 | | Etotal =-14145.345 grad(E)=23.839 E(BOND)=1363.233 E(ANGL)=973.022 | | E(DIHE)=2313.608 E(IMPR)=208.813 E(VDW )=1025.047 E(ELEC)=-20086.778 | | E(HARM)=0.000 E(CDIH)=8.684 E(NCS )=0.000 E(NOE )=49.026 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10657.329 E(kin)=3344.169 temperature=228.355 | | Etotal =-14001.498 grad(E)=23.971 E(BOND)=1378.659 E(ANGL)=1001.676 | | E(DIHE)=2305.036 E(IMPR)=204.535 E(VDW )=1030.337 E(ELEC)=-19974.032 | | E(HARM)=0.000 E(CDIH)=6.954 E(NCS )=0.000 E(NOE )=45.337 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=115.028 E(kin)=21.236 temperature=1.450 | | Etotal =101.162 grad(E)=0.244 E(BOND)=29.887 E(ANGL)=30.174 | | E(DIHE)=6.154 E(IMPR)=9.622 E(VDW )=28.628 E(ELEC)=44.448 | | E(HARM)=0.000 E(CDIH)=1.440 E(NCS )=0.000 E(NOE )=2.384 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 632759 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 632848 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 633287 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10932.073 E(kin)=3302.538 temperature=225.512 | | Etotal =-14234.611 grad(E)=23.319 E(BOND)=1373.703 E(ANGL)=984.126 | | E(DIHE)=2308.367 E(IMPR)=188.187 E(VDW )=1129.170 E(ELEC)=-20270.821 | | E(HARM)=0.000 E(CDIH)=5.369 E(NCS )=0.000 E(NOE )=47.289 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10902.966 E(kin)=3307.358 temperature=225.841 | | Etotal =-14210.324 grad(E)=23.558 E(BOND)=1345.782 E(ANGL)=965.509 | | E(DIHE)=2314.929 E(IMPR)=192.848 E(VDW )=1090.272 E(ELEC)=-20171.325 | | E(HARM)=0.000 E(CDIH)=7.225 E(NCS )=0.000 E(NOE )=44.436 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.359 E(kin)=21.622 temperature=1.476 | | Etotal =34.739 grad(E)=0.161 E(BOND)=25.841 E(ANGL)=19.442 | | E(DIHE)=6.593 E(IMPR)=11.965 E(VDW )=36.744 E(ELEC)=49.084 | | E(HARM)=0.000 E(CDIH)=1.674 E(NCS )=0.000 E(NOE )=4.179 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10780.147 E(kin)=3325.764 temperature=227.098 | | Etotal =-14105.911 grad(E)=23.765 E(BOND)=1362.220 E(ANGL)=983.592 | | E(DIHE)=2309.983 E(IMPR)=198.691 E(VDW )=1060.305 E(ELEC)=-20072.678 | | E(HARM)=0.000 E(CDIH)=7.090 E(NCS )=0.000 E(NOE )=44.886 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=149.659 E(kin)=28.249 temperature=1.929 | | Etotal =128.927 grad(E)=0.292 E(BOND)=32.415 E(ANGL)=31.165 | | E(DIHE)=8.071 E(IMPR)=12.330 E(VDW )=44.530 E(ELEC)=109.195 | | E(HARM)=0.000 E(CDIH)=1.567 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 | ------------------------------------------------------------------------------- NBONDS: found 633614 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 633943 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 634170 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10942.406 E(kin)=3325.263 temperature=227.064 | | Etotal =-14267.670 grad(E)=23.453 E(BOND)=1379.160 E(ANGL)=951.950 | | E(DIHE)=2302.514 E(IMPR)=190.931 E(VDW )=1091.853 E(ELEC)=-20241.166 | | E(HARM)=0.000 E(CDIH)=9.121 E(NCS )=0.000 E(NOE )=47.967 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10940.251 E(kin)=3297.070 temperature=225.139 | | Etotal =-14237.321 grad(E)=23.503 E(BOND)=1351.824 E(ANGL)=977.496 | | E(DIHE)=2308.644 E(IMPR)=200.478 E(VDW )=1118.809 E(ELEC)=-20242.665 | | E(HARM)=0.000 E(CDIH)=6.060 E(NCS )=0.000 E(NOE )=42.033 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.288 E(kin)=16.466 temperature=1.124 | | Etotal =17.109 grad(E)=0.156 E(BOND)=26.096 E(ANGL)=17.661 | | E(DIHE)=5.860 E(IMPR)=8.680 E(VDW )=9.588 E(ELEC)=21.777 | | E(HARM)=0.000 E(CDIH)=1.291 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10833.515 E(kin)=3316.199 temperature=226.445 | | Etotal =-14149.714 grad(E)=23.677 E(BOND)=1358.755 E(ANGL)=981.560 | | E(DIHE)=2309.536 E(IMPR)=199.287 E(VDW )=1079.806 E(ELEC)=-20129.340 | | E(HARM)=0.000 E(CDIH)=6.746 E(NCS )=0.000 E(NOE )=43.935 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=143.687 E(kin)=28.379 temperature=1.938 | | Etotal =122.542 grad(E)=0.283 E(BOND)=30.847 E(ANGL)=27.563 | | E(DIHE)=7.434 E(IMPR)=11.277 E(VDW )=45.969 E(ELEC)=120.534 | | E(HARM)=0.000 E(CDIH)=1.559 E(NCS )=0.000 E(NOE )=3.758 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 634524 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 635166 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 635853 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10967.031 E(kin)=3300.552 temperature=225.377 | | Etotal =-14267.583 grad(E)=23.502 E(BOND)=1354.082 E(ANGL)=954.195 | | E(DIHE)=2315.365 E(IMPR)=203.388 E(VDW )=1071.548 E(ELEC)=-20217.849 | | E(HARM)=0.000 E(CDIH)=5.114 E(NCS )=0.000 E(NOE )=46.575 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10969.133 E(kin)=3297.523 temperature=225.170 | | Etotal =-14266.656 grad(E)=23.424 E(BOND)=1344.108 E(ANGL)=964.181 | | E(DIHE)=2296.368 E(IMPR)=198.105 E(VDW )=1085.082 E(ELEC)=-20207.112 | | E(HARM)=0.000 E(CDIH)=7.201 E(NCS )=0.000 E(NOE )=45.410 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.337 E(kin)=19.069 temperature=1.302 | | Etotal =17.440 grad(E)=0.118 E(BOND)=29.850 E(ANGL)=14.698 | | E(DIHE)=7.383 E(IMPR)=7.634 E(VDW )=8.789 E(ELEC)=19.832 | | E(HARM)=0.000 E(CDIH)=2.061 E(NCS )=0.000 E(NOE )=1.385 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-10867.420 E(kin)=3311.530 temperature=226.126 | | Etotal =-14178.950 grad(E)=23.614 E(BOND)=1355.093 E(ANGL)=977.215 | | E(DIHE)=2306.244 E(IMPR)=198.992 E(VDW )=1081.125 E(ELEC)=-20148.783 | | E(HARM)=0.000 E(CDIH)=6.860 E(NCS )=0.000 E(NOE )=44.304 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=137.660 E(kin)=27.574 temperature=1.883 | | Etotal =117.909 grad(E)=0.275 E(BOND)=31.251 E(ANGL)=26.085 | | E(DIHE)=9.359 E(IMPR)=10.498 E(VDW )=40.118 E(ELEC)=110.130 | | E(HARM)=0.000 E(CDIH)=1.710 E(NCS )=0.000 E(NOE )=3.388 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 19.58936 12.70159 11.31118 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 4913 SELRPN: 779 atoms have been selected out of 4913 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 4913 SELRPN: 779 atoms have been selected out of 4913 SELRPN: 779 atoms have been selected out of 4913 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4913 atoms have been selected out of 4913 SELRPN: 4913 atoms have been selected out of 4913 SELRPN: 4913 atoms have been selected out of 4913 SELRPN: 4913 atoms have been selected out of 4913 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 4913 SELRPN: 11 atoms have been selected out of 4913 SELRPN: 11 atoms have been selected out of 4913 SELRPN: 11 atoms have been selected out of 4913 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 4913 SELRPN: 9 atoms have been selected out of 4913 SELRPN: 9 atoms have been selected out of 4913 SELRPN: 9 atoms have been selected out of 4913 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 4913 SELRPN: 6 atoms have been selected out of 4913 SELRPN: 6 atoms have been selected out of 4913 SELRPN: 6 atoms have been selected out of 4913 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 4913 SELRPN: 6 atoms have been selected out of 4913 SELRPN: 6 atoms have been selected out of 4913 SELRPN: 6 atoms have been selected out of 4913 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4913 SELRPN: 101 atoms have been selected out of 4913 SELRPN: 101 atoms have been selected out of 4913 SELRPN: 96 atoms have been selected out of 4913 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4913 SELRPN: 101 atoms have been selected out of 4913 SELRPN: 101 atoms have been selected out of 4913 SELRPN: 101 atoms have been selected out of 4913 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4913 SELRPN: 101 atoms have been selected out of 4913 SELRPN: 101 atoms have been selected out of 4913 SELRPN: 101 atoms have been selected out of 4913 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4913 SELRPN: 101 atoms have been selected out of 4913 SELRPN: 101 atoms have been selected out of 4913 SELRPN: 101 atoms have been selected out of 4913 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4913 SELRPN: 101 atoms have been selected out of 4913 SELRPN: 101 atoms have been selected out of 4913 SELRPN: 101 atoms have been selected out of 4913 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4913 atoms have been selected out of 4913 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4913 atoms have been selected out of 4913 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4913 atoms have been selected out of 4913 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= 14739 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 19.58936 12.70159 11.31118 velocity [A/ps] : -0.01361 0.00594 0.03855 ang. mom. [amu A/ps] : -735.68569 45681.12920 -74446.38598 kin. ener. [Kcal/mol] : 0.50105 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 19.58936 12.70159 11.31118 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-11332.799 E(kin)=2905.447 temperature=198.397 | | Etotal =-14238.247 grad(E)=23.604 E(BOND)=1336.104 E(ANGL)=985.945 | | E(DIHE)=2315.365 E(IMPR)=218.951 E(VDW )=1071.548 E(ELEC)=-20217.849 | | E(HARM)=0.000 E(CDIH)=5.114 E(NCS )=0.000 E(NOE )=46.575 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 636359 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 636559 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11765.052 E(kin)=2944.901 temperature=201.091 | | Etotal =-14709.953 grad(E)=22.261 E(BOND)=1271.218 E(ANGL)=881.852 | | E(DIHE)=2301.352 E(IMPR)=185.184 E(VDW )=1120.818 E(ELEC)=-20528.926 | | E(HARM)=0.000 E(CDIH)=4.169 E(NCS )=0.000 E(NOE )=54.380 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-11578.919 E(kin)=2982.266 temperature=203.643 | | Etotal =-14561.185 grad(E)=22.482 E(BOND)=1272.447 E(ANGL)=904.308 | | E(DIHE)=2297.625 E(IMPR)=185.448 E(VDW )=1065.371 E(ELEC)=-20336.844 | | E(HARM)=0.000 E(CDIH)=5.108 E(NCS )=0.000 E(NOE )=45.351 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=135.299 E(kin)=23.249 temperature=1.588 | | Etotal =123.451 grad(E)=0.315 E(BOND)=25.390 E(ANGL)=28.745 | | E(DIHE)=6.899 E(IMPR)=7.105 E(VDW )=27.163 E(ELEC)=101.137 | | E(HARM)=0.000 E(CDIH)=1.872 E(NCS )=0.000 E(NOE )=2.731 | | 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 637037 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 637510 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 638403 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11778.868 E(kin)=2943.818 temperature=201.017 | | Etotal =-14722.686 grad(E)=22.101 E(BOND)=1263.715 E(ANGL)=902.218 | | E(DIHE)=2298.168 E(IMPR)=195.714 E(VDW )=1205.802 E(ELEC)=-20634.714 | | E(HARM)=0.000 E(CDIH)=4.891 E(NCS )=0.000 E(NOE )=41.518 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11758.775 E(kin)=2930.289 temperature=200.093 | | Etotal =-14689.064 grad(E)=22.183 E(BOND)=1261.179 E(ANGL)=872.148 | | E(DIHE)=2303.548 E(IMPR)=188.036 E(VDW )=1167.930 E(ELEC)=-20531.166 | | E(HARM)=0.000 E(CDIH)=5.747 E(NCS )=0.000 E(NOE )=43.514 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.154 E(kin)=21.864 temperature=1.493 | | Etotal =23.741 grad(E)=0.197 E(BOND)=25.527 E(ANGL)=18.719 | | E(DIHE)=6.223 E(IMPR)=6.944 E(VDW )=29.260 E(ELEC)=47.082 | | E(HARM)=0.000 E(CDIH)=0.980 E(NCS )=0.000 E(NOE )=4.153 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11668.847 E(kin)=2956.278 temperature=201.868 | | Etotal =-14625.124 grad(E)=22.333 E(BOND)=1266.813 E(ANGL)=888.228 | | E(DIHE)=2300.587 E(IMPR)=186.742 E(VDW )=1116.651 E(ELEC)=-20434.005 | | E(HARM)=0.000 E(CDIH)=5.428 E(NCS )=0.000 E(NOE )=44.432 | | 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)=131.497 E(kin)=34.419 temperature=2.350 | | Etotal =109.500 grad(E)=0.302 E(BOND)=26.075 E(ANGL)=29.102 | | E(DIHE)=7.206 E(IMPR)=7.143 E(VDW )=58.537 E(ELEC)=125.152 | | E(HARM)=0.000 E(CDIH)=1.528 E(NCS )=0.000 E(NOE )=3.633 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 639399 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 640115 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 640878 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11849.304 E(kin)=2972.497 temperature=202.976 | | Etotal =-14821.801 grad(E)=21.779 E(BOND)=1238.410 E(ANGL)=868.571 | | E(DIHE)=2302.679 E(IMPR)=179.635 E(VDW )=1225.915 E(ELEC)=-20694.092 | | E(HARM)=0.000 E(CDIH)=7.288 E(NCS )=0.000 E(NOE )=49.792 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-11829.359 E(kin)=2938.063 temperature=200.624 | | Etotal =-14767.422 grad(E)=22.049 E(BOND)=1251.300 E(ANGL)=869.034 | | E(DIHE)=2300.222 E(IMPR)=179.544 E(VDW )=1210.288 E(ELEC)=-20629.667 | | E(HARM)=0.000 E(CDIH)=6.016 E(NCS )=0.000 E(NOE )=45.842 | | 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)=20.944 E(kin)=16.960 temperature=1.158 | | Etotal =21.775 grad(E)=0.118 E(BOND)=25.154 E(ANGL)=13.379 | | E(DIHE)=3.698 E(IMPR)=7.328 E(VDW )=12.386 E(ELEC)=30.340 | | E(HARM)=0.000 E(CDIH)=1.564 E(NCS )=0.000 E(NOE )=5.257 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-11722.351 E(kin)=2950.206 temperature=201.453 | | Etotal =-14672.557 grad(E)=22.238 E(BOND)=1261.642 E(ANGL)=881.830 | | E(DIHE)=2300.465 E(IMPR)=184.343 E(VDW )=1147.863 E(ELEC)=-20499.225 | | E(HARM)=0.000 E(CDIH)=5.624 E(NCS )=0.000 E(NOE )=44.902 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=131.906 E(kin)=30.974 temperature=2.115 | | Etotal =112.477 grad(E)=0.289 E(BOND)=26.789 E(ANGL)=26.574 | | E(DIHE)=6.262 E(IMPR)=7.964 E(VDW )=65.452 E(ELEC)=138.767 | | E(HARM)=0.000 E(CDIH)=1.565 E(NCS )=0.000 E(NOE )=4.295 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 641465 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 641851 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 642619 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11952.323 E(kin)=2921.299 temperature=199.480 | | Etotal =-14873.622 grad(E)=21.810 E(BOND)=1252.521 E(ANGL)=856.351 | | E(DIHE)=2295.670 E(IMPR)=186.979 E(VDW )=1211.575 E(ELEC)=-20730.747 | | E(HARM)=0.000 E(CDIH)=8.196 E(NCS )=0.000 E(NOE )=45.833 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11892.126 E(kin)=2940.542 temperature=200.794 | | Etotal =-14832.668 grad(E)=21.928 E(BOND)=1248.404 E(ANGL)=861.885 | | E(DIHE)=2297.913 E(IMPR)=190.355 E(VDW )=1194.432 E(ELEC)=-20674.439 | | E(HARM)=0.000 E(CDIH)=6.580 E(NCS )=0.000 E(NOE )=42.203 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.451 E(kin)=18.661 temperature=1.274 | | Etotal =40.123 grad(E)=0.129 E(BOND)=20.745 E(ANGL)=12.018 | | E(DIHE)=4.674 E(IMPR)=7.246 E(VDW )=35.101 E(ELEC)=39.042 | | E(HARM)=0.000 E(CDIH)=1.579 E(NCS )=0.000 E(NOE )=4.353 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-11764.794 E(kin)=2947.790 temperature=201.288 | | Etotal =-14712.584 grad(E)=22.161 E(BOND)=1258.333 E(ANGL)=876.844 | | E(DIHE)=2299.827 E(IMPR)=185.846 E(VDW )=1159.505 E(ELEC)=-20543.029 | | E(HARM)=0.000 E(CDIH)=5.863 E(NCS )=0.000 E(NOE )=44.227 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=136.871 E(kin)=28.707 temperature=1.960 | | Etotal =121.233 grad(E)=0.291 E(BOND)=26.052 E(ANGL)=25.304 | | E(DIHE)=6.008 E(IMPR)=8.214 E(VDW )=62.671 E(ELEC)=143.456 | | E(HARM)=0.000 E(CDIH)=1.622 E(NCS )=0.000 E(NOE )=4.466 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 19.58936 12.70159 11.31118 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 4913 SELRPN: 779 atoms have been selected out of 4913 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 4913 SELRPN: 779 atoms have been selected out of 4913 SELRPN: 779 atoms have been selected out of 4913 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4913 atoms have been selected out of 4913 SELRPN: 4913 atoms have been selected out of 4913 SELRPN: 4913 atoms have been selected out of 4913 SELRPN: 4913 atoms have been selected out of 4913 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 4913 SELRPN: 11 atoms have been selected out of 4913 SELRPN: 11 atoms have been selected out of 4913 SELRPN: 11 atoms have been selected out of 4913 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 4913 SELRPN: 9 atoms have been selected out of 4913 SELRPN: 9 atoms have been selected out of 4913 SELRPN: 9 atoms have been selected out of 4913 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 4913 SELRPN: 6 atoms have been selected out of 4913 SELRPN: 6 atoms have been selected out of 4913 SELRPN: 6 atoms have been selected out of 4913 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 4913 SELRPN: 6 atoms have been selected out of 4913 SELRPN: 6 atoms have been selected out of 4913 SELRPN: 6 atoms have been selected out of 4913 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4913 SELRPN: 101 atoms have been selected out of 4913 SELRPN: 101 atoms have been selected out of 4913 SELRPN: 96 atoms have been selected out of 4913 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4913 SELRPN: 101 atoms have been selected out of 4913 SELRPN: 101 atoms have been selected out of 4913 SELRPN: 101 atoms have been selected out of 4913 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4913 SELRPN: 101 atoms have been selected out of 4913 SELRPN: 101 atoms have been selected out of 4913 SELRPN: 101 atoms have been selected out of 4913 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4913 SELRPN: 101 atoms have been selected out of 4913 SELRPN: 101 atoms have been selected out of 4913 SELRPN: 101 atoms have been selected out of 4913 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4913 SELRPN: 101 atoms have been selected out of 4913 SELRPN: 101 atoms have been selected out of 4913 SELRPN: 101 atoms have been selected out of 4913 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4913 atoms have been selected out of 4913 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4913 atoms have been selected out of 4913 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4913 atoms have been selected out of 4913 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= 14739 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 19.58936 12.70159 11.31118 velocity [A/ps] : 0.00098 -0.01737 0.03201 ang. mom. [amu A/ps] : 42657.99518 142716.63999-118399.77689 kin. ener. [Kcal/mol] : 0.38974 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 19.58936 12.70159 11.31118 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)=-12331.247 E(kin)=2520.359 temperature=172.102 | | Etotal =-14851.606 grad(E)=21.873 E(BOND)=1235.416 E(ANGL)=887.101 | | E(DIHE)=2295.670 E(IMPR)=195.350 E(VDW )=1211.575 E(ELEC)=-20730.747 | | E(HARM)=0.000 E(CDIH)=8.196 E(NCS )=0.000 E(NOE )=45.833 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 642866 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 643124 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12628.147 E(kin)=2585.718 temperature=176.565 | | Etotal =-15213.865 grad(E)=20.966 E(BOND)=1202.327 E(ANGL)=793.278 | | E(DIHE)=2312.999 E(IMPR)=162.382 E(VDW )=1243.140 E(ELEC)=-20981.482 | | E(HARM)=0.000 E(CDIH)=7.886 E(NCS )=0.000 E(NOE )=45.606 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12503.627 E(kin)=2600.198 temperature=177.553 | | Etotal =-15103.825 grad(E)=21.179 E(BOND)=1199.167 E(ANGL)=809.179 | | E(DIHE)=2302.821 E(IMPR)=174.798 E(VDW )=1165.587 E(ELEC)=-20807.119 | | E(HARM)=0.000 E(CDIH)=6.813 E(NCS )=0.000 E(NOE )=44.930 | | 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)=96.798 E(kin)=22.716 temperature=1.551 | | Etotal =87.069 grad(E)=0.222 E(BOND)=25.105 E(ANGL)=22.848 | | E(DIHE)=10.117 E(IMPR)=9.874 E(VDW )=42.416 E(ELEC)=84.198 | | E(HARM)=0.000 E(CDIH)=1.391 E(NCS )=0.000 E(NOE )=1.824 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 643600 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 644081 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 644502 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12681.442 E(kin)=2589.070 temperature=176.793 | | Etotal =-15270.512 grad(E)=20.466 E(BOND)=1180.318 E(ANGL)=810.735 | | E(DIHE)=2310.841 E(IMPR)=166.478 E(VDW )=1264.549 E(ELEC)=-21051.786 | | E(HARM)=0.000 E(CDIH)=4.492 E(NCS )=0.000 E(NOE )=43.861 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12668.599 E(kin)=2569.047 temperature=175.426 | | Etotal =-15237.645 grad(E)=20.850 E(BOND)=1182.761 E(ANGL)=791.884 | | E(DIHE)=2307.631 E(IMPR)=169.311 E(VDW )=1265.131 E(ELEC)=-21004.050 | | E(HARM)=0.000 E(CDIH)=5.753 E(NCS )=0.000 E(NOE )=43.935 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.790 E(kin)=17.665 temperature=1.206 | | Etotal =15.573 grad(E)=0.173 E(BOND)=22.251 E(ANGL)=10.449 | | E(DIHE)=4.236 E(IMPR)=5.006 E(VDW )=16.403 E(ELEC)=22.705 | | E(HARM)=0.000 E(CDIH)=1.544 E(NCS )=0.000 E(NOE )=5.854 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12586.113 E(kin)=2584.622 temperature=176.490 | | Etotal =-15170.735 grad(E)=21.014 E(BOND)=1190.964 E(ANGL)=800.531 | | E(DIHE)=2305.226 E(IMPR)=172.054 E(VDW )=1215.359 E(ELEC)=-20905.584 | | E(HARM)=0.000 E(CDIH)=6.283 E(NCS )=0.000 E(NOE )=44.432 | | 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)=107.457 E(kin)=25.625 temperature=1.750 | | Etotal =91.590 grad(E)=0.258 E(BOND)=25.099 E(ANGL)=19.758 | | E(DIHE)=8.120 E(IMPR)=8.295 E(VDW )=59.256 E(ELEC)=116.181 | | E(HARM)=0.000 E(CDIH)=1.562 E(NCS )=0.000 E(NOE )=4.364 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 644980 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 645512 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12732.757 E(kin)=2556.258 temperature=174.553 | | Etotal =-15289.015 grad(E)=20.939 E(BOND)=1203.450 E(ANGL)=793.373 | | E(DIHE)=2292.992 E(IMPR)=161.299 E(VDW )=1225.424 E(ELEC)=-21011.203 | | E(HARM)=0.000 E(CDIH)=3.693 E(NCS )=0.000 E(NOE )=41.957 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-12710.385 E(kin)=2568.952 temperature=175.420 | | Etotal =-15279.338 grad(E)=20.784 E(BOND)=1184.782 E(ANGL)=784.627 | | E(DIHE)=2299.553 E(IMPR)=167.222 E(VDW )=1267.146 E(ELEC)=-21027.312 | | E(HARM)=0.000 E(CDIH)=4.648 E(NCS )=0.000 E(NOE )=39.996 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.422 E(kin)=10.691 temperature=0.730 | | Etotal =20.293 grad(E)=0.131 E(BOND)=23.258 E(ANGL)=14.833 | | E(DIHE)=5.452 E(IMPR)=7.671 E(VDW )=20.404 E(ELEC)=28.528 | | E(HARM)=0.000 E(CDIH)=0.903 E(NCS )=0.000 E(NOE )=2.094 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12627.537 E(kin)=2579.399 temperature=176.133 | | Etotal =-15206.936 grad(E)=20.938 E(BOND)=1188.903 E(ANGL)=795.230 | | E(DIHE)=2303.335 E(IMPR)=170.443 E(VDW )=1232.621 E(ELEC)=-20946.160 | | E(HARM)=0.000 E(CDIH)=5.738 E(NCS )=0.000 E(NOE )=42.954 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=106.034 E(kin)=23.031 temperature=1.573 | | Etotal =91.383 grad(E)=0.249 E(BOND)=24.673 E(ANGL)=19.743 | | E(DIHE)=7.811 E(IMPR)=8.407 E(VDW )=55.458 E(ELEC)=112.084 | | E(HARM)=0.000 E(CDIH)=1.579 E(NCS )=0.000 E(NOE )=4.305 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 646036 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 646874 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 647958 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12742.416 E(kin)=2550.691 temperature=174.173 | | Etotal =-15293.107 grad(E)=20.969 E(BOND)=1196.410 E(ANGL)=812.628 | | E(DIHE)=2294.639 E(IMPR)=164.012 E(VDW )=1223.707 E(ELEC)=-21038.822 | | E(HARM)=0.000 E(CDIH)=7.064 E(NCS )=0.000 E(NOE )=47.256 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12734.905 E(kin)=2564.179 temperature=175.094 | | Etotal =-15299.084 grad(E)=20.722 E(BOND)=1176.593 E(ANGL)=795.395 | | E(DIHE)=2291.843 E(IMPR)=163.398 E(VDW )=1195.037 E(ELEC)=-20970.954 | | E(HARM)=0.000 E(CDIH)=5.470 E(NCS )=0.000 E(NOE )=44.134 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.037 E(kin)=15.059 temperature=1.028 | | Etotal =16.695 grad(E)=0.194 E(BOND)=27.626 E(ANGL)=18.530 | | E(DIHE)=4.048 E(IMPR)=6.454 E(VDW )=27.028 E(ELEC)=32.342 | | E(HARM)=0.000 E(CDIH)=1.136 E(NCS )=0.000 E(NOE )=3.096 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12654.379 E(kin)=2575.594 temperature=175.873 | | Etotal =-15229.973 grad(E)=20.884 E(BOND)=1185.826 E(ANGL)=795.271 | | E(DIHE)=2300.462 E(IMPR)=168.682 E(VDW )=1223.225 E(ELEC)=-20952.359 | | E(HARM)=0.000 E(CDIH)=5.671 E(NCS )=0.000 E(NOE )=43.249 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=102.986 E(kin)=22.315 temperature=1.524 | | Etotal =89.022 grad(E)=0.254 E(BOND)=25.996 E(ANGL)=19.447 | | E(DIHE)=8.638 E(IMPR)=8.528 E(VDW )=52.481 E(ELEC)=98.989 | | E(HARM)=0.000 E(CDIH)=1.485 E(NCS )=0.000 E(NOE )=4.069 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 19.58936 12.70159 11.31118 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 4913 SELRPN: 779 atoms have been selected out of 4913 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 4913 SELRPN: 779 atoms have been selected out of 4913 SELRPN: 779 atoms have been selected out of 4913 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4913 atoms have been selected out of 4913 SELRPN: 4913 atoms have been selected out of 4913 SELRPN: 4913 atoms have been selected out of 4913 SELRPN: 4913 atoms have been selected out of 4913 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 4913 SELRPN: 11 atoms have been selected out of 4913 SELRPN: 11 atoms have been selected out of 4913 SELRPN: 11 atoms have been selected out of 4913 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 4913 SELRPN: 9 atoms have been selected out of 4913 SELRPN: 9 atoms have been selected out of 4913 SELRPN: 9 atoms have been selected out of 4913 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 4913 SELRPN: 6 atoms have been selected out of 4913 SELRPN: 6 atoms have been selected out of 4913 SELRPN: 6 atoms have been selected out of 4913 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 4913 SELRPN: 6 atoms have been selected out of 4913 SELRPN: 6 atoms have been selected out of 4913 SELRPN: 6 atoms have been selected out of 4913 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4913 SELRPN: 101 atoms have been selected out of 4913 SELRPN: 101 atoms have been selected out of 4913 SELRPN: 96 atoms have been selected out of 4913 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4913 SELRPN: 101 atoms have been selected out of 4913 SELRPN: 101 atoms have been selected out of 4913 SELRPN: 101 atoms have been selected out of 4913 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4913 SELRPN: 101 atoms have been selected out of 4913 SELRPN: 101 atoms have been selected out of 4913 SELRPN: 101 atoms have been selected out of 4913 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4913 SELRPN: 101 atoms have been selected out of 4913 SELRPN: 101 atoms have been selected out of 4913 SELRPN: 101 atoms have been selected out of 4913 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4913 SELRPN: 101 atoms have been selected out of 4913 SELRPN: 101 atoms have been selected out of 4913 SELRPN: 101 atoms have been selected out of 4913 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4913 atoms have been selected out of 4913 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4913 atoms have been selected out of 4913 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4913 atoms have been selected out of 4913 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= 14739 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 19.58936 12.70159 11.31118 velocity [A/ps] : -0.00462 0.02789 -0.00670 ang. mom. [amu A/ps] : -82204.93297 64265.64707 -13218.21740 kin. ener. [Kcal/mol] : 0.24780 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 19.58936 12.70159 11.31118 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)=-13044.967 E(kin)=2221.825 temperature=151.716 | | Etotal =-15266.792 grad(E)=21.090 E(BOND)=1187.971 E(ANGL)=841.167 | | E(DIHE)=2294.639 E(IMPR)=170.227 E(VDW )=1223.707 E(ELEC)=-21038.822 | | E(HARM)=0.000 E(CDIH)=7.064 E(NCS )=0.000 E(NOE )=47.256 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 648371 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 648454 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13468.225 E(kin)=2210.512 temperature=150.944 | | Etotal =-15678.738 grad(E)=19.577 E(BOND)=1132.533 E(ANGL)=739.997 | | E(DIHE)=2287.813 E(IMPR)=153.655 E(VDW )=1299.758 E(ELEC)=-21344.374 | | E(HARM)=0.000 E(CDIH)=5.062 E(NCS )=0.000 E(NOE )=46.818 | | 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)=-13307.211 E(kin)=2247.925 temperature=153.498 | | Etotal =-15555.136 grad(E)=19.782 E(BOND)=1117.187 E(ANGL)=735.530 | | E(DIHE)=2287.473 E(IMPR)=160.582 E(VDW )=1240.510 E(ELEC)=-21147.390 | | E(HARM)=0.000 E(CDIH)=5.726 E(NCS )=0.000 E(NOE )=45.246 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=121.285 E(kin)=32.521 temperature=2.221 | | Etotal =102.441 grad(E)=0.388 E(BOND)=25.827 E(ANGL)=25.414 | | E(DIHE)=6.565 E(IMPR)=10.139 E(VDW )=41.236 E(ELEC)=101.622 | | E(HARM)=0.000 E(CDIH)=1.315 E(NCS )=0.000 E(NOE )=3.228 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 648785 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 649314 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13574.170 E(kin)=2187.196 temperature=149.352 | | Etotal =-15761.366 grad(E)=19.144 E(BOND)=1151.462 E(ANGL)=711.900 | | E(DIHE)=2303.550 E(IMPR)=159.184 E(VDW )=1363.068 E(ELEC)=-21500.883 | | E(HARM)=0.000 E(CDIH)=5.245 E(NCS )=0.000 E(NOE )=45.108 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13523.844 E(kin)=2208.667 temperature=150.818 | | Etotal =-15732.510 grad(E)=19.337 E(BOND)=1101.688 E(ANGL)=705.056 | | E(DIHE)=2295.034 E(IMPR)=163.255 E(VDW )=1350.066 E(ELEC)=-21396.608 | | E(HARM)=0.000 E(CDIH)=5.311 E(NCS )=0.000 E(NOE )=43.688 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.424 E(kin)=15.118 temperature=1.032 | | Etotal =34.756 grad(E)=0.226 E(BOND)=25.514 E(ANGL)=13.718 | | E(DIHE)=6.207 E(IMPR)=7.782 E(VDW )=25.787 E(ELEC)=56.422 | | E(HARM)=0.000 E(CDIH)=1.155 E(NCS )=0.000 E(NOE )=1.468 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13415.527 E(kin)=2228.296 temperature=152.158 | | Etotal =-15643.823 grad(E)=19.560 E(BOND)=1109.437 E(ANGL)=720.293 | | E(DIHE)=2291.254 E(IMPR)=161.918 E(VDW )=1295.288 E(ELEC)=-21271.999 | | E(HARM)=0.000 E(CDIH)=5.519 E(NCS )=0.000 E(NOE )=44.467 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=140.047 E(kin)=32.068 temperature=2.190 | | Etotal =117.117 grad(E)=0.388 E(BOND)=26.815 E(ANGL)=25.479 | | E(DIHE)=7.424 E(IMPR)=9.136 E(VDW )=64.678 E(ELEC)=149.273 | | E(HARM)=0.000 E(CDIH)=1.255 E(NCS )=0.000 E(NOE )=2.626 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 650012 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 650742 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13566.016 E(kin)=2207.276 temperature=150.723 | | Etotal =-15773.292 grad(E)=19.221 E(BOND)=1135.476 E(ANGL)=690.233 | | E(DIHE)=2311.860 E(IMPR)=160.145 E(VDW )=1318.839 E(ELEC)=-21436.475 | | E(HARM)=0.000 E(CDIH)=7.327 E(NCS )=0.000 E(NOE )=39.303 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13564.259 E(kin)=2196.415 temperature=149.981 | | Etotal =-15760.673 grad(E)=19.263 E(BOND)=1099.037 E(ANGL)=707.391 | | E(DIHE)=2307.918 E(IMPR)=159.776 E(VDW )=1349.852 E(ELEC)=-21432.254 | | E(HARM)=0.000 E(CDIH)=5.934 E(NCS )=0.000 E(NOE )=41.672 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.261 E(kin)=16.360 temperature=1.117 | | Etotal =17.035 grad(E)=0.144 E(BOND)=23.965 E(ANGL)=11.502 | | E(DIHE)=4.598 E(IMPR)=5.346 E(VDW )=19.596 E(ELEC)=27.732 | | E(HARM)=0.000 E(CDIH)=1.568 E(NCS )=0.000 E(NOE )=3.758 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13465.104 E(kin)=2217.669 temperature=151.432 | | Etotal =-15682.773 grad(E)=19.461 E(BOND)=1105.970 E(ANGL)=715.993 | | E(DIHE)=2296.808 E(IMPR)=161.204 E(VDW )=1313.476 E(ELEC)=-21325.417 | | E(HARM)=0.000 E(CDIH)=5.657 E(NCS )=0.000 E(NOE )=43.535 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=134.216 E(kin)=31.633 temperature=2.160 | | Etotal =110.794 grad(E)=0.356 E(BOND)=26.360 E(ANGL)=22.669 | | E(DIHE)=10.271 E(IMPR)=8.136 E(VDW )=59.820 E(ELEC)=144.286 | | E(HARM)=0.000 E(CDIH)=1.381 E(NCS )=0.000 E(NOE )=3.323 | | 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 651570 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 652283 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 652795 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13592.739 E(kin)=2196.572 temperature=149.992 | | Etotal =-15789.311 grad(E)=19.223 E(BOND)=1114.004 E(ANGL)=713.118 | | E(DIHE)=2312.245 E(IMPR)=156.100 E(VDW )=1276.116 E(ELEC)=-21409.006 | | E(HARM)=0.000 E(CDIH)=3.644 E(NCS )=0.000 E(NOE )=44.469 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13573.937 E(kin)=2199.712 temperature=150.206 | | Etotal =-15773.650 grad(E)=19.245 E(BOND)=1097.355 E(ANGL)=712.554 | | E(DIHE)=2312.848 E(IMPR)=154.226 E(VDW )=1307.063 E(ELEC)=-21406.069 | | E(HARM)=0.000 E(CDIH)=7.378 E(NCS )=0.000 E(NOE )=40.995 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.466 E(kin)=13.449 temperature=0.918 | | Etotal =17.208 grad(E)=0.103 E(BOND)=23.944 E(ANGL)=11.344 | | E(DIHE)=5.283 E(IMPR)=5.753 E(VDW )=17.445 E(ELEC)=24.601 | | E(HARM)=0.000 E(CDIH)=1.679 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 200 steps ----------------------------- | E(kin)+E(total)=-13492.313 E(kin)=2213.180 temperature=151.126 | | Etotal =-15705.492 grad(E)=19.407 E(BOND)=1103.817 E(ANGL)=715.133 | | E(DIHE)=2300.818 E(IMPR)=159.460 E(VDW )=1311.873 E(ELEC)=-21345.580 | | E(HARM)=0.000 E(CDIH)=6.087 E(NCS )=0.000 E(NOE )=42.900 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=125.534 E(kin)=29.260 temperature=1.998 | | Etotal =104.062 grad(E)=0.326 E(BOND)=26.046 E(ANGL)=20.489 | | E(DIHE)=11.590 E(IMPR)=8.188 E(VDW )=52.608 E(ELEC)=130.326 | | E(HARM)=0.000 E(CDIH)=1.641 E(NCS )=0.000 E(NOE )=3.312 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 19.58936 12.70159 11.31118 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 4913 SELRPN: 779 atoms have been selected out of 4913 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 4913 SELRPN: 779 atoms have been selected out of 4913 SELRPN: 779 atoms have been selected out of 4913 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4913 atoms have been selected out of 4913 SELRPN: 4913 atoms have been selected out of 4913 SELRPN: 4913 atoms have been selected out of 4913 SELRPN: 4913 atoms have been selected out of 4913 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 4913 SELRPN: 11 atoms have been selected out of 4913 SELRPN: 11 atoms have been selected out of 4913 SELRPN: 11 atoms have been selected out of 4913 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 4913 SELRPN: 9 atoms have been selected out of 4913 SELRPN: 9 atoms have been selected out of 4913 SELRPN: 9 atoms have been selected out of 4913 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 4913 SELRPN: 6 atoms have been selected out of 4913 SELRPN: 6 atoms have been selected out of 4913 SELRPN: 6 atoms have been selected out of 4913 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 4913 SELRPN: 6 atoms have been selected out of 4913 SELRPN: 6 atoms have been selected out of 4913 SELRPN: 6 atoms have been selected out of 4913 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4913 SELRPN: 101 atoms have been selected out of 4913 SELRPN: 101 atoms have been selected out of 4913 SELRPN: 96 atoms have been selected out of 4913 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4913 SELRPN: 101 atoms have been selected out of 4913 SELRPN: 101 atoms have been selected out of 4913 SELRPN: 101 atoms have been selected out of 4913 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4913 SELRPN: 101 atoms have been selected out of 4913 SELRPN: 101 atoms have been selected out of 4913 SELRPN: 101 atoms have been selected out of 4913 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4913 SELRPN: 101 atoms have been selected out of 4913 SELRPN: 101 atoms have been selected out of 4913 SELRPN: 101 atoms have been selected out of 4913 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4913 SELRPN: 101 atoms have been selected out of 4913 SELRPN: 101 atoms have been selected out of 4913 SELRPN: 101 atoms have been selected out of 4913 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4913 atoms have been selected out of 4913 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4913 atoms have been selected out of 4913 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4913 atoms have been selected out of 4913 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= 14739 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 19.58936 12.70159 11.31118 velocity [A/ps] : 0.00568 -0.00752 0.00677 ang. mom. [amu A/ps] : 63052.64764-116821.34305 -34229.24007 kin. ener. [Kcal/mol] : 0.03956 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 19.58936 12.70159 11.31118 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)=-13910.094 E(kin)=1845.865 temperature=126.044 | | Etotal =-15755.959 grad(E)=19.415 E(BOND)=1114.004 E(ANGL)=741.842 | | E(DIHE)=2312.245 E(IMPR)=160.728 E(VDW )=1276.116 E(ELEC)=-21409.006 | | E(HARM)=0.000 E(CDIH)=3.644 E(NCS )=0.000 E(NOE )=44.469 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 653097 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 653729 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14304.498 E(kin)=1856.114 temperature=126.744 | | Etotal =-16160.612 grad(E)=18.029 E(BOND)=1055.039 E(ANGL)=636.527 | | E(DIHE)=2311.164 E(IMPR)=148.581 E(VDW )=1345.708 E(ELEC)=-21706.148 | | E(HARM)=0.000 E(CDIH)=6.268 E(NCS )=0.000 E(NOE )=42.249 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14149.817 E(kin)=1878.789 temperature=128.292 | | Etotal =-16028.606 grad(E)=18.216 E(BOND)=1038.907 E(ANGL)=651.667 | | E(DIHE)=2311.659 E(IMPR)=147.427 E(VDW )=1317.173 E(ELEC)=-21541.316 | | E(HARM)=0.000 E(CDIH)=5.108 E(NCS )=0.000 E(NOE )=40.770 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=119.796 E(kin)=23.350 temperature=1.594 | | Etotal =103.710 grad(E)=0.316 E(BOND)=26.904 E(ANGL)=24.354 | | E(DIHE)=2.308 E(IMPR)=5.929 E(VDW )=33.640 E(ELEC)=104.869 | | E(HARM)=0.000 E(CDIH)=1.167 E(NCS )=0.000 E(NOE )=3.020 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 654479 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 655154 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14371.768 E(kin)=1816.669 temperature=124.050 | | Etotal =-16188.437 grad(E)=17.843 E(BOND)=1077.125 E(ANGL)=612.420 | | E(DIHE)=2302.948 E(IMPR)=147.402 E(VDW )=1463.522 E(ELEC)=-21839.574 | | E(HARM)=0.000 E(CDIH)=5.669 E(NCS )=0.000 E(NOE )=42.051 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14354.674 E(kin)=1837.691 temperature=125.486 | | Etotal =-16192.366 grad(E)=17.736 E(BOND)=1014.889 E(ANGL)=620.074 | | E(DIHE)=2302.214 E(IMPR)=142.246 E(VDW )=1426.404 E(ELEC)=-21746.557 | | E(HARM)=0.000 E(CDIH)=5.840 E(NCS )=0.000 E(NOE )=42.525 | | 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)=14.511 E(kin)=14.625 temperature=0.999 | | Etotal =13.045 grad(E)=0.096 E(BOND)=25.144 E(ANGL)=10.087 | | E(DIHE)=4.397 E(IMPR)=3.787 E(VDW )=44.868 E(ELEC)=57.310 | | E(HARM)=0.000 E(CDIH)=1.194 E(NCS )=0.000 E(NOE )=3.235 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14252.246 E(kin)=1858.240 temperature=126.889 | | Etotal =-16110.486 grad(E)=17.976 E(BOND)=1026.898 E(ANGL)=635.870 | | E(DIHE)=2306.937 E(IMPR)=144.836 E(VDW )=1371.789 E(ELEC)=-21643.937 | | E(HARM)=0.000 E(CDIH)=5.474 E(NCS )=0.000 E(NOE )=41.647 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=133.313 E(kin)=28.316 temperature=1.934 | | Etotal =110.305 grad(E)=0.335 E(BOND)=28.675 E(ANGL)=24.433 | | E(DIHE)=5.885 E(IMPR)=5.609 E(VDW )=67.492 E(ELEC)=132.936 | | E(HARM)=0.000 E(CDIH)=1.236 E(NCS )=0.000 E(NOE )=3.250 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 655509 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 656051 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14420.136 E(kin)=1851.704 temperature=126.443 | | Etotal =-16271.840 grad(E)=17.488 E(BOND)=1045.346 E(ANGL)=616.714 | | E(DIHE)=2285.105 E(IMPR)=134.701 E(VDW )=1426.488 E(ELEC)=-21826.497 | | E(HARM)=0.000 E(CDIH)=6.128 E(NCS )=0.000 E(NOE )=40.174 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14395.994 E(kin)=1837.283 temperature=125.458 | | Etotal =-16233.277 grad(E)=17.641 E(BOND)=1017.412 E(ANGL)=618.530 | | E(DIHE)=2292.474 E(IMPR)=140.082 E(VDW )=1439.309 E(ELEC)=-21786.055 | | E(HARM)=0.000 E(CDIH)=4.870 E(NCS )=0.000 E(NOE )=40.101 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.080 E(kin)=16.971 temperature=1.159 | | Etotal =20.676 grad(E)=0.123 E(BOND)=27.234 E(ANGL)=10.927 | | E(DIHE)=4.556 E(IMPR)=3.839 E(VDW )=13.751 E(ELEC)=23.108 | | E(HARM)=0.000 E(CDIH)=1.223 E(NCS )=0.000 E(NOE )=1.941 | | 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)=-14300.162 E(kin)=1851.255 temperature=126.412 | | Etotal =-16151.416 grad(E)=17.864 E(BOND)=1023.736 E(ANGL)=630.090 | | E(DIHE)=2302.116 E(IMPR)=143.252 E(VDW )=1394.295 E(ELEC)=-21691.309 | | E(HARM)=0.000 E(CDIH)=5.273 E(NCS )=0.000 E(NOE )=41.132 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=128.477 E(kin)=26.984 temperature=1.843 | | Etotal =107.725 grad(E)=0.323 E(BOND)=28.555 E(ANGL)=22.463 | | E(DIHE)=8.746 E(IMPR)=5.559 E(VDW )=64.132 E(ELEC)=128.248 | | E(HARM)=0.000 E(CDIH)=1.264 E(NCS )=0.000 E(NOE )=2.971 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 656915 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 657694 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14401.825 E(kin)=1839.297 temperature=125.596 | | Etotal =-16241.122 grad(E)=17.534 E(BOND)=1038.518 E(ANGL)=624.844 | | E(DIHE)=2291.336 E(IMPR)=152.556 E(VDW )=1412.319 E(ELEC)=-21803.087 | | E(HARM)=0.000 E(CDIH)=6.589 E(NCS )=0.000 E(NOE )=35.804 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14406.458 E(kin)=1828.002 temperature=124.824 | | Etotal =-16234.459 grad(E)=17.630 E(BOND)=1012.588 E(ANGL)=631.610 | | E(DIHE)=2292.556 E(IMPR)=134.315 E(VDW )=1432.050 E(ELEC)=-21785.395 | | E(HARM)=0.000 E(CDIH)=6.039 E(NCS )=0.000 E(NOE )=41.778 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.031 E(kin)=15.217 temperature=1.039 | | Etotal =16.975 grad(E)=0.165 E(BOND)=26.214 E(ANGL)=12.741 | | E(DIHE)=4.703 E(IMPR)=6.959 E(VDW )=8.530 E(ELEC)=22.211 | | E(HARM)=0.000 E(CDIH)=1.799 E(NCS )=0.000 E(NOE )=3.601 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-14326.736 E(kin)=1845.441 temperature=126.015 | | Etotal =-16172.177 grad(E)=17.806 E(BOND)=1020.949 E(ANGL)=630.470 | | E(DIHE)=2299.726 E(IMPR)=141.017 E(VDW )=1403.734 E(ELEC)=-21714.831 | | E(HARM)=0.000 E(CDIH)=5.464 E(NCS )=0.000 E(NOE )=41.293 | | 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 200 steps ----------------------- | E(kin)+E(total)=120.535 E(kin)=26.559 temperature=1.814 | | Etotal =100.342 grad(E)=0.309 E(BOND)=28.401 E(ANGL)=20.481 | | E(DIHE)=8.946 E(IMPR)=7.089 E(VDW )=58.053 E(ELEC)=118.823 | | E(HARM)=0.000 E(CDIH)=1.455 E(NCS )=0.000 E(NOE )=3.153 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 19.58936 12.70159 11.31118 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 4913 SELRPN: 779 atoms have been selected out of 4913 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 4913 SELRPN: 779 atoms have been selected out of 4913 SELRPN: 779 atoms have been selected out of 4913 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4913 atoms have been selected out of 4913 SELRPN: 4913 atoms have been selected out of 4913 SELRPN: 4913 atoms have been selected out of 4913 SELRPN: 4913 atoms have been selected out of 4913 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 4913 SELRPN: 11 atoms have been selected out of 4913 SELRPN: 11 atoms have been selected out of 4913 SELRPN: 11 atoms have been selected out of 4913 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 4913 SELRPN: 9 atoms have been selected out of 4913 SELRPN: 9 atoms have been selected out of 4913 SELRPN: 9 atoms have been selected out of 4913 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 4913 SELRPN: 6 atoms have been selected out of 4913 SELRPN: 6 atoms have been selected out of 4913 SELRPN: 6 atoms have been selected out of 4913 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 4913 SELRPN: 6 atoms have been selected out of 4913 SELRPN: 6 atoms have been selected out of 4913 SELRPN: 6 atoms have been selected out of 4913 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4913 SELRPN: 101 atoms have been selected out of 4913 SELRPN: 101 atoms have been selected out of 4913 SELRPN: 96 atoms have been selected out of 4913 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4913 SELRPN: 101 atoms have been selected out of 4913 SELRPN: 101 atoms have been selected out of 4913 SELRPN: 101 atoms have been selected out of 4913 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4913 SELRPN: 101 atoms have been selected out of 4913 SELRPN: 101 atoms have been selected out of 4913 SELRPN: 101 atoms have been selected out of 4913 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4913 SELRPN: 101 atoms have been selected out of 4913 SELRPN: 101 atoms have been selected out of 4913 SELRPN: 101 atoms have been selected out of 4913 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4913 SELRPN: 101 atoms have been selected out of 4913 SELRPN: 101 atoms have been selected out of 4913 SELRPN: 101 atoms have been selected out of 4913 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4913 atoms have been selected out of 4913 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4913 atoms have been selected out of 4913 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4913 atoms have been selected out of 4913 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= 14739 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 19.58936 12.70159 11.31118 velocity [A/ps] : -0.00521 -0.00753 -0.01195 ang. mom. [amu A/ps] : -24099.75895 -27106.72480 -19188.21111 kin. ener. [Kcal/mol] : 0.06647 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 19.58936 12.70159 11.31118 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)=-14779.903 E(kin)=1439.746 temperature=98.312 | | Etotal =-16219.649 grad(E)=17.639 E(BOND)=1038.518 E(ANGL)=646.317 | | E(DIHE)=2291.336 E(IMPR)=152.556 E(VDW )=1412.319 E(ELEC)=-21803.087 | | E(HARM)=0.000 E(CDIH)=6.589 E(NCS )=0.000 E(NOE )=35.804 | | 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 658558 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15125.235 E(kin)=1498.674 temperature=102.336 | | Etotal =-16623.909 grad(E)=16.012 E(BOND)=960.555 E(ANGL)=534.920 | | E(DIHE)=2290.446 E(IMPR)=118.850 E(VDW )=1396.909 E(ELEC)=-21973.147 | | E(HARM)=0.000 E(CDIH)=6.196 E(NCS )=0.000 E(NOE )=41.361 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-14978.886 E(kin)=1507.598 temperature=102.946 | | Etotal =-16486.484 grad(E)=16.317 E(BOND)=955.375 E(ANGL)=568.197 | | E(DIHE)=2292.696 E(IMPR)=129.608 E(VDW )=1387.868 E(ELEC)=-21866.384 | | E(HARM)=0.000 E(CDIH)=6.636 E(NCS )=0.000 E(NOE )=39.520 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=108.318 E(kin)=22.925 temperature=1.565 | | Etotal =99.080 grad(E)=0.354 E(BOND)=29.108 E(ANGL)=22.810 | | E(DIHE)=2.381 E(IMPR)=7.898 E(VDW )=14.579 E(ELEC)=58.354 | | E(HARM)=0.000 E(CDIH)=1.659 E(NCS )=0.000 E(NOE )=1.877 | | 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 658859 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 659585 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15215.471 E(kin)=1477.518 temperature=100.892 | | Etotal =-16692.990 grad(E)=15.473 E(BOND)=961.613 E(ANGL)=522.576 | | E(DIHE)=2289.685 E(IMPR)=119.588 E(VDW )=1481.432 E(ELEC)=-22116.940 | | E(HARM)=0.000 E(CDIH)=4.867 E(NCS )=0.000 E(NOE )=44.190 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15183.036 E(kin)=1474.468 temperature=100.683 | | Etotal =-16657.504 grad(E)=15.788 E(BOND)=933.812 E(ANGL)=540.956 | | E(DIHE)=2287.153 E(IMPR)=124.491 E(VDW )=1452.992 E(ELEC)=-22042.412 | | E(HARM)=0.000 E(CDIH)=5.139 E(NCS )=0.000 E(NOE )=40.364 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.367 E(kin)=15.604 temperature=1.065 | | Etotal =22.791 grad(E)=0.193 E(BOND)=27.701 E(ANGL)=10.272 | | E(DIHE)=3.793 E(IMPR)=3.445 E(VDW )=31.707 E(ELEC)=52.101 | | E(HARM)=0.000 E(CDIH)=1.099 E(NCS )=0.000 E(NOE )=1.987 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-15080.961 E(kin)=1491.033 temperature=101.815 | | Etotal =-16571.994 grad(E)=16.053 E(BOND)=944.593 E(ANGL)=554.576 | | E(DIHE)=2289.924 E(IMPR)=127.050 E(VDW )=1420.430 E(ELEC)=-21954.398 | | E(HARM)=0.000 E(CDIH)=5.888 E(NCS )=0.000 E(NOE )=39.942 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=128.592 E(kin)=25.670 temperature=1.753 | | Etotal =111.714 grad(E)=0.389 E(BOND)=30.390 E(ANGL)=22.325 | | E(DIHE)=4.208 E(IMPR)=6.608 E(VDW )=40.856 E(ELEC)=103.953 | | E(HARM)=0.000 E(CDIH)=1.593 E(NCS )=0.000 E(NOE )=1.978 | | 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 660121 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 660589 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15212.940 E(kin)=1459.294 temperature=99.647 | | Etotal =-16672.234 grad(E)=15.762 E(BOND)=950.004 E(ANGL)=532.302 | | E(DIHE)=2295.042 E(IMPR)=128.944 E(VDW )=1467.645 E(ELEC)=-22095.694 | | E(HARM)=0.000 E(CDIH)=8.224 E(NCS )=0.000 E(NOE )=41.299 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15213.703 E(kin)=1464.206 temperature=99.983 | | Etotal =-16677.910 grad(E)=15.704 E(BOND)=929.588 E(ANGL)=534.131 | | E(DIHE)=2294.923 E(IMPR)=121.870 E(VDW )=1482.787 E(ELEC)=-22085.699 | | E(HARM)=0.000 E(CDIH)=6.248 E(NCS )=0.000 E(NOE )=38.243 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=4.553 E(kin)=12.167 temperature=0.831 | | Etotal =12.562 grad(E)=0.174 E(BOND)=25.768 E(ANGL)=9.717 | | E(DIHE)=2.991 E(IMPR)=4.684 E(VDW )=8.411 E(ELEC)=23.585 | | E(HARM)=0.000 E(CDIH)=1.127 E(NCS )=0.000 E(NOE )=4.105 | | 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)=-15125.208 E(kin)=1482.091 temperature=101.204 | | Etotal =-16607.299 grad(E)=15.936 E(BOND)=939.592 E(ANGL)=547.761 | | E(DIHE)=2291.590 E(IMPR)=125.323 E(VDW )=1441.215 E(ELEC)=-21998.165 | | E(HARM)=0.000 E(CDIH)=6.008 E(NCS )=0.000 E(NOE )=39.376 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=122.256 E(kin)=25.467 temperature=1.739 | | Etotal =104.238 grad(E)=0.371 E(BOND)=29.784 E(ANGL)=21.369 | | E(DIHE)=4.510 E(IMPR)=6.511 E(VDW )=44.727 E(ELEC)=105.928 | | E(HARM)=0.000 E(CDIH)=1.464 E(NCS )=0.000 E(NOE )=2.978 | | 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 661309 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 662214 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15205.697 E(kin)=1460.551 temperature=99.733 | | Etotal =-16666.248 grad(E)=15.940 E(BOND)=945.716 E(ANGL)=560.533 | | E(DIHE)=2297.585 E(IMPR)=124.976 E(VDW )=1448.360 E(ELEC)=-22094.175 | | E(HARM)=0.000 E(CDIH)=5.256 E(NCS )=0.000 E(NOE )=45.502 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15207.983 E(kin)=1463.865 temperature=99.959 | | Etotal =-16671.848 grad(E)=15.709 E(BOND)=929.147 E(ANGL)=540.655 | | E(DIHE)=2298.238 E(IMPR)=122.891 E(VDW )=1444.930 E(ELEC)=-22055.166 | | E(HARM)=0.000 E(CDIH)=6.853 E(NCS )=0.000 E(NOE )=40.603 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=2.997 E(kin)=9.093 temperature=0.621 | | Etotal =9.748 grad(E)=0.184 E(BOND)=22.145 E(ANGL)=10.856 | | E(DIHE)=2.140 E(IMPR)=3.798 E(VDW )=10.063 E(ELEC)=25.752 | | E(HARM)=0.000 E(CDIH)=1.669 E(NCS )=0.000 E(NOE )=2.870 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-15145.902 E(kin)=1477.535 temperature=100.893 | | Etotal =-16623.437 grad(E)=15.879 E(BOND)=936.980 E(ANGL)=545.985 | | E(DIHE)=2293.252 E(IMPR)=124.715 E(VDW )=1442.144 E(ELEC)=-22012.415 | | E(HARM)=0.000 E(CDIH)=6.219 E(NCS )=0.000 E(NOE )=39.683 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=111.789 E(kin)=23.862 temperature=1.629 | | Etotal =94.626 grad(E)=0.349 E(BOND)=28.432 E(ANGL)=19.530 | | E(DIHE)=4.969 E(IMPR)=6.042 E(VDW )=39.093 E(ELEC)=95.867 | | E(HARM)=0.000 E(CDIH)=1.562 E(NCS )=0.000 E(NOE )=2.999 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 19.58936 12.70159 11.31118 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 4913 SELRPN: 779 atoms have been selected out of 4913 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 4913 SELRPN: 779 atoms have been selected out of 4913 SELRPN: 779 atoms have been selected out of 4913 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4913 atoms have been selected out of 4913 SELRPN: 4913 atoms have been selected out of 4913 SELRPN: 4913 atoms have been selected out of 4913 SELRPN: 4913 atoms have been selected out of 4913 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 4913 SELRPN: 11 atoms have been selected out of 4913 SELRPN: 11 atoms have been selected out of 4913 SELRPN: 11 atoms have been selected out of 4913 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 4913 SELRPN: 9 atoms have been selected out of 4913 SELRPN: 9 atoms have been selected out of 4913 SELRPN: 9 atoms have been selected out of 4913 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 4913 SELRPN: 6 atoms have been selected out of 4913 SELRPN: 6 atoms have been selected out of 4913 SELRPN: 6 atoms have been selected out of 4913 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 4913 SELRPN: 6 atoms have been selected out of 4913 SELRPN: 6 atoms have been selected out of 4913 SELRPN: 6 atoms have been selected out of 4913 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4913 SELRPN: 101 atoms have been selected out of 4913 SELRPN: 101 atoms have been selected out of 4913 SELRPN: 96 atoms have been selected out of 4913 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4913 SELRPN: 101 atoms have been selected out of 4913 SELRPN: 101 atoms have been selected out of 4913 SELRPN: 101 atoms have been selected out of 4913 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4913 SELRPN: 101 atoms have been selected out of 4913 SELRPN: 101 atoms have been selected out of 4913 SELRPN: 101 atoms have been selected out of 4913 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4913 SELRPN: 101 atoms have been selected out of 4913 SELRPN: 101 atoms have been selected out of 4913 SELRPN: 101 atoms have been selected out of 4913 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4913 SELRPN: 101 atoms have been selected out of 4913 SELRPN: 101 atoms have been selected out of 4913 SELRPN: 101 atoms have been selected out of 4913 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4913 atoms have been selected out of 4913 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4913 atoms have been selected out of 4913 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4913 atoms have been selected out of 4913 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= 14739 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 19.58936 12.70159 11.31118 velocity [A/ps] : -0.00581 -0.00988 0.00059 ang. mom. [amu A/ps] : 1899.26475 -46715.41456 -68225.62759 kin. ener. [Kcal/mol] : 0.03869 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 19.58936 12.70159 11.31118 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)=-15571.697 E(kin)=1094.551 temperature=74.741 | | Etotal =-16666.248 grad(E)=15.940 E(BOND)=945.716 E(ANGL)=560.533 | | E(DIHE)=2297.585 E(IMPR)=124.976 E(VDW )=1448.360 E(ELEC)=-22094.175 | | E(HARM)=0.000 E(CDIH)=5.256 E(NCS )=0.000 E(NOE )=45.502 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 662477 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15983.560 E(kin)=1129.844 temperature=77.151 | | Etotal =-17113.404 grad(E)=13.627 E(BOND)=853.952 E(ANGL)=465.074 | | E(DIHE)=2291.659 E(IMPR)=113.767 E(VDW )=1509.307 E(ELEC)=-22390.548 | | E(HARM)=0.000 E(CDIH)=5.898 E(NCS )=0.000 E(NOE )=37.487 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15813.265 E(kin)=1148.827 temperature=78.447 | | Etotal =-16962.093 grad(E)=14.337 E(BOND)=863.500 E(ANGL)=492.699 | | E(DIHE)=2295.015 E(IMPR)=115.425 E(VDW )=1447.682 E(ELEC)=-22221.818 | | E(HARM)=0.000 E(CDIH)=5.876 E(NCS )=0.000 E(NOE )=39.529 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=124.611 E(kin)=22.303 temperature=1.523 | | Etotal =110.233 grad(E)=0.439 E(BOND)=21.965 E(ANGL)=22.260 | | E(DIHE)=2.612 E(IMPR)=3.912 E(VDW )=33.540 E(ELEC)=99.689 | | E(HARM)=0.000 E(CDIH)=1.140 E(NCS )=0.000 E(NOE )=2.839 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 663302 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 663995 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16027.113 E(kin)=1090.880 temperature=74.490 | | Etotal =-17117.993 grad(E)=13.623 E(BOND)=866.186 E(ANGL)=450.995 | | E(DIHE)=2293.630 E(IMPR)=108.425 E(VDW )=1571.620 E(ELEC)=-22457.187 | | E(HARM)=0.000 E(CDIH)=5.566 E(NCS )=0.000 E(NOE )=42.772 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16011.464 E(kin)=1102.602 temperature=75.291 | | Etotal =-17114.065 grad(E)=13.750 E(BOND)=845.616 E(ANGL)=463.719 | | E(DIHE)=2294.492 E(IMPR)=105.901 E(VDW )=1548.683 E(ELEC)=-22415.012 | | E(HARM)=0.000 E(CDIH)=5.033 E(NCS )=0.000 E(NOE )=37.502 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.794 E(kin)=11.063 temperature=0.755 | | Etotal =12.632 grad(E)=0.171 E(BOND)=16.246 E(ANGL)=7.794 | | E(DIHE)=2.968 E(IMPR)=5.266 E(VDW )=15.032 E(ELEC)=20.885 | | E(HARM)=0.000 E(CDIH)=0.957 E(NCS )=0.000 E(NOE )=2.325 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-15912.365 E(kin)=1125.715 temperature=76.869 | | Etotal =-17038.079 grad(E)=14.044 E(BOND)=854.558 E(ANGL)=478.209 | | E(DIHE)=2294.753 E(IMPR)=110.663 E(VDW )=1498.183 E(ELEC)=-22318.415 | | E(HARM)=0.000 E(CDIH)=5.455 E(NCS )=0.000 E(NOE )=38.515 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=132.788 E(kin)=29.053 temperature=1.984 | | Etotal =109.221 grad(E)=0.444 E(BOND)=21.287 E(ANGL)=22.092 | | E(DIHE)=2.808 E(IMPR)=6.648 E(VDW )=56.796 E(ELEC)=120.491 | | E(HARM)=0.000 E(CDIH)=1.134 E(NCS )=0.000 E(NOE )=2.786 | | 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 664334 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16010.418 E(kin)=1103.987 temperature=75.385 | | Etotal =-17114.406 grad(E)=13.710 E(BOND)=850.727 E(ANGL)=464.214 | | E(DIHE)=2283.347 E(IMPR)=103.965 E(VDW )=1593.175 E(ELEC)=-22460.535 | | E(HARM)=0.000 E(CDIH)=6.304 E(NCS )=0.000 E(NOE )=44.398 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16018.438 E(kin)=1096.889 temperature=74.901 | | Etotal =-17115.327 grad(E)=13.729 E(BOND)=845.376 E(ANGL)=464.225 | | E(DIHE)=2286.080 E(IMPR)=108.285 E(VDW )=1586.894 E(ELEC)=-22450.894 | | E(HARM)=0.000 E(CDIH)=4.674 E(NCS )=0.000 E(NOE )=40.035 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.313 E(kin)=8.512 temperature=0.581 | | Etotal =9.857 grad(E)=0.134 E(BOND)=16.591 E(ANGL)=6.750 | | E(DIHE)=2.978 E(IMPR)=2.633 E(VDW )=5.848 E(ELEC)=15.324 | | E(HARM)=0.000 E(CDIH)=0.914 E(NCS )=0.000 E(NOE )=2.148 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-15947.722 E(kin)=1116.106 temperature=76.213 | | Etotal =-17063.828 grad(E)=13.939 E(BOND)=851.497 E(ANGL)=473.548 | | E(DIHE)=2291.862 E(IMPR)=109.870 E(VDW )=1527.753 E(ELEC)=-22362.575 | | E(HARM)=0.000 E(CDIH)=5.194 E(NCS )=0.000 E(NOE )=39.022 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=119.435 E(kin)=27.776 temperature=1.897 | | Etotal =96.495 grad(E)=0.399 E(BOND)=20.312 E(ANGL)=19.597 | | E(DIHE)=4.993 E(IMPR)=5.747 E(VDW )=62.536 E(ELEC)=116.864 | | E(HARM)=0.000 E(CDIH)=1.128 E(NCS )=0.000 E(NOE )=2.688 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 664881 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 664975 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15993.264 E(kin)=1083.700 temperature=74.000 | | Etotal =-17076.964 grad(E)=14.017 E(BOND)=870.094 E(ANGL)=485.589 | | E(DIHE)=2285.135 E(IMPR)=123.510 E(VDW )=1542.458 E(ELEC)=-22421.952 | | E(HARM)=0.000 E(CDIH)=5.096 E(NCS )=0.000 E(NOE )=33.105 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-16007.650 E(kin)=1095.996 temperature=74.840 | | Etotal =-17103.645 grad(E)=13.741 E(BOND)=845.433 E(ANGL)=473.959 | | E(DIHE)=2285.121 E(IMPR)=111.473 E(VDW )=1562.371 E(ELEC)=-22424.512 | | E(HARM)=0.000 E(CDIH)=4.443 E(NCS )=0.000 E(NOE )=38.067 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.764 E(kin)=8.709 temperature=0.595 | | Etotal =12.760 grad(E)=0.178 E(BOND)=14.034 E(ANGL)=8.955 | | E(DIHE)=3.913 E(IMPR)=4.220 E(VDW )=14.336 E(ELEC)=18.046 | | E(HARM)=0.000 E(CDIH)=0.921 E(NCS )=0.000 E(NOE )=3.001 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-15962.704 E(kin)=1111.079 temperature=75.869 | | Etotal =-17073.783 grad(E)=13.889 E(BOND)=849.981 E(ANGL)=473.651 | | E(DIHE)=2290.177 E(IMPR)=110.271 E(VDW )=1536.407 E(ELEC)=-22378.059 | | E(HARM)=0.000 E(CDIH)=5.006 E(NCS )=0.000 E(NOE )=38.783 | | 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 200 steps ----------------------- | E(kin)+E(total)=106.710 E(kin)=25.951 temperature=1.772 | | Etotal =85.566 grad(E)=0.367 E(BOND)=19.120 E(ANGL)=17.553 | | E(DIHE)=5.572 E(IMPR)=5.450 E(VDW )=56.649 E(ELEC)=105.088 | | E(HARM)=0.000 E(CDIH)=1.128 E(NCS )=0.000 E(NOE )=2.800 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 19.58936 12.70159 11.31118 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 4913 SELRPN: 779 atoms have been selected out of 4913 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 4913 SELRPN: 779 atoms have been selected out of 4913 SELRPN: 779 atoms have been selected out of 4913 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4913 atoms have been selected out of 4913 SELRPN: 4913 atoms have been selected out of 4913 SELRPN: 4913 atoms have been selected out of 4913 SELRPN: 4913 atoms have been selected out of 4913 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 4913 SELRPN: 11 atoms have been selected out of 4913 SELRPN: 11 atoms have been selected out of 4913 SELRPN: 11 atoms have been selected out of 4913 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 4913 SELRPN: 9 atoms have been selected out of 4913 SELRPN: 9 atoms have been selected out of 4913 SELRPN: 9 atoms have been selected out of 4913 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 4913 SELRPN: 6 atoms have been selected out of 4913 SELRPN: 6 atoms have been selected out of 4913 SELRPN: 6 atoms have been selected out of 4913 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 4913 SELRPN: 6 atoms have been selected out of 4913 SELRPN: 6 atoms have been selected out of 4913 SELRPN: 6 atoms have been selected out of 4913 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4913 SELRPN: 101 atoms have been selected out of 4913 SELRPN: 101 atoms have been selected out of 4913 SELRPN: 96 atoms have been selected out of 4913 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4913 SELRPN: 101 atoms have been selected out of 4913 SELRPN: 101 atoms have been selected out of 4913 SELRPN: 101 atoms have been selected out of 4913 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4913 SELRPN: 101 atoms have been selected out of 4913 SELRPN: 101 atoms have been selected out of 4913 SELRPN: 101 atoms have been selected out of 4913 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4913 SELRPN: 101 atoms have been selected out of 4913 SELRPN: 101 atoms have been selected out of 4913 SELRPN: 101 atoms have been selected out of 4913 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4913 SELRPN: 101 atoms have been selected out of 4913 SELRPN: 101 atoms have been selected out of 4913 SELRPN: 101 atoms have been selected out of 4913 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4913 atoms have been selected out of 4913 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4913 atoms have been selected out of 4913 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4913 atoms have been selected out of 4913 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= 14739 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 19.58936 12.70159 11.31118 velocity [A/ps] : 0.00741 0.00009 -0.00198 ang. mom. [amu A/ps] : 50872.96568 48257.87684 -6696.71601 kin. ener. [Kcal/mol] : 0.01726 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 19.58936 12.70159 11.31118 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)=-16338.429 E(kin)=738.535 temperature=50.430 | | Etotal =-17076.964 grad(E)=14.017 E(BOND)=870.094 E(ANGL)=485.589 | | E(DIHE)=2285.135 E(IMPR)=123.510 E(VDW )=1542.458 E(ELEC)=-22421.952 | | E(HARM)=0.000 E(CDIH)=5.096 E(NCS )=0.000 E(NOE )=33.105 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 665412 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16746.904 E(kin)=746.825 temperature=50.997 | | Etotal =-17493.729 grad(E)=11.455 E(BOND)=773.041 E(ANGL)=392.293 | | E(DIHE)=2287.560 E(IMPR)=94.881 E(VDW )=1600.941 E(ELEC)=-22689.827 | | E(HARM)=0.000 E(CDIH)=3.852 E(NCS )=0.000 E(NOE )=43.529 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16602.791 E(kin)=781.971 temperature=53.397 | | Etotal =-17384.762 grad(E)=11.855 E(BOND)=770.841 E(ANGL)=407.745 | | E(DIHE)=2287.547 E(IMPR)=99.347 E(VDW )=1546.234 E(ELEC)=-22538.856 | | E(HARM)=0.000 E(CDIH)=3.969 E(NCS )=0.000 E(NOE )=38.412 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=123.448 E(kin)=31.512 temperature=2.152 | | Etotal =99.946 grad(E)=0.609 E(BOND)=19.786 E(ANGL)=22.505 | | E(DIHE)=1.944 E(IMPR)=5.297 E(VDW )=21.546 E(ELEC)=81.739 | | E(HARM)=0.000 E(CDIH)=0.453 E(NCS )=0.000 E(NOE )=2.715 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 665605 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16802.691 E(kin)=728.403 temperature=49.739 | | Etotal =-17531.093 grad(E)=11.011 E(BOND)=779.842 E(ANGL)=370.670 | | E(DIHE)=2291.932 E(IMPR)=92.135 E(VDW )=1668.528 E(ELEC)=-22777.809 | | E(HARM)=0.000 E(CDIH)=4.487 E(NCS )=0.000 E(NOE )=39.121 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16786.310 E(kin)=738.358 temperature=50.418 | | Etotal =-17524.668 grad(E)=11.195 E(BOND)=756.947 E(ANGL)=382.753 | | E(DIHE)=2288.711 E(IMPR)=91.568 E(VDW )=1651.381 E(ELEC)=-22738.847 | | E(HARM)=0.000 E(CDIH)=4.150 E(NCS )=0.000 E(NOE )=38.670 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.752 E(kin)=12.344 temperature=0.843 | | Etotal =16.838 grad(E)=0.237 E(BOND)=14.793 E(ANGL)=9.344 | | E(DIHE)=2.354 E(IMPR)=2.063 E(VDW )=16.518 E(ELEC)=32.400 | | E(HARM)=0.000 E(CDIH)=0.540 E(NCS )=0.000 E(NOE )=1.715 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-16694.551 E(kin)=760.164 temperature=51.907 | | Etotal =-17454.715 grad(E)=11.525 E(BOND)=763.894 E(ANGL)=395.249 | | E(DIHE)=2288.129 E(IMPR)=95.457 E(VDW )=1598.807 E(ELEC)=-22638.852 | | E(HARM)=0.000 E(CDIH)=4.059 E(NCS )=0.000 E(NOE )=38.541 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=127.200 E(kin)=32.376 temperature=2.211 | | Etotal =100.149 grad(E)=0.568 E(BOND)=18.799 E(ANGL)=21.285 | | E(DIHE)=2.236 E(IMPR)=5.594 E(VDW )=55.969 E(ELEC)=117.748 | | E(HARM)=0.000 E(CDIH)=0.506 E(NCS )=0.000 E(NOE )=2.274 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 665674 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16812.472 E(kin)=741.737 temperature=50.649 | | Etotal =-17554.209 grad(E)=10.971 E(BOND)=756.008 E(ANGL)=378.771 | | E(DIHE)=2287.462 E(IMPR)=91.795 E(VDW )=1653.040 E(ELEC)=-22765.266 | | E(HARM)=0.000 E(CDIH)=5.465 E(NCS )=0.000 E(NOE )=38.516 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-16802.800 E(kin)=733.899 temperature=50.114 | | Etotal =-17536.700 grad(E)=11.135 E(BOND)=754.617 E(ANGL)=382.396 | | E(DIHE)=2286.292 E(IMPR)=90.907 E(VDW )=1641.094 E(ELEC)=-22733.011 | | E(HARM)=0.000 E(CDIH)=4.518 E(NCS )=0.000 E(NOE )=36.488 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.248 E(kin)=7.522 temperature=0.514 | | Etotal =10.131 grad(E)=0.121 E(BOND)=13.418 E(ANGL)=7.059 | | E(DIHE)=2.158 E(IMPR)=2.033 E(VDW )=10.397 E(ELEC)=21.801 | | E(HARM)=0.000 E(CDIH)=0.644 E(NCS )=0.000 E(NOE )=1.816 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-16730.634 E(kin)=751.409 temperature=51.310 | | Etotal =-17482.043 grad(E)=11.395 E(BOND)=760.802 E(ANGL)=390.964 | | E(DIHE)=2287.516 E(IMPR)=93.941 E(VDW )=1612.903 E(ELEC)=-22670.238 | | E(HARM)=0.000 E(CDIH)=4.212 E(NCS )=0.000 E(NOE )=37.857 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=115.774 E(kin)=29.512 temperature=2.015 | | Etotal =90.633 grad(E)=0.503 E(BOND)=17.741 E(ANGL)=18.851 | | E(DIHE)=2.374 E(IMPR)=5.181 E(VDW )=50.217 E(ELEC)=106.639 | | E(HARM)=0.000 E(CDIH)=0.597 E(NCS )=0.000 E(NOE )=2.342 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 665590 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 665731 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16790.224 E(kin)=718.503 temperature=49.063 | | Etotal =-17508.727 grad(E)=11.322 E(BOND)=764.426 E(ANGL)=393.439 | | E(DIHE)=2286.709 E(IMPR)=95.772 E(VDW )=1573.806 E(ELEC)=-22667.556 | | E(HARM)=0.000 E(CDIH)=4.304 E(NCS )=0.000 E(NOE )=40.374 | | 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)=-16801.131 E(kin)=729.110 temperature=49.787 | | Etotal =-17530.241 grad(E)=11.139 E(BOND)=754.021 E(ANGL)=386.838 | | E(DIHE)=2287.309 E(IMPR)=92.099 E(VDW )=1597.312 E(ELEC)=-22690.481 | | E(HARM)=0.000 E(CDIH)=5.134 E(NCS )=0.000 E(NOE )=37.528 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.081 E(kin)=5.453 temperature=0.372 | | Etotal =7.717 grad(E)=0.075 E(BOND)=11.230 E(ANGL)=9.304 | | E(DIHE)=2.024 E(IMPR)=2.874 E(VDW )=29.292 E(ELEC)=32.848 | | E(HARM)=0.000 E(CDIH)=0.866 E(NCS )=0.000 E(NOE )=1.407 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-16748.258 E(kin)=745.835 temperature=50.929 | | Etotal =-17494.093 grad(E)=11.331 E(BOND)=759.107 E(ANGL)=389.933 | | E(DIHE)=2287.464 E(IMPR)=93.480 E(VDW )=1609.005 E(ELEC)=-22675.299 | | E(HARM)=0.000 E(CDIH)=4.443 E(NCS )=0.000 E(NOE )=37.774 | | 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 200 steps ----------------------- | E(kin)+E(total)=104.851 E(kin)=27.457 temperature=1.875 | | Etotal =81.310 grad(E)=0.451 E(BOND)=16.619 E(ANGL)=17.069 | | E(DIHE)=2.293 E(IMPR)=4.778 E(VDW )=46.383 E(ELEC)=94.209 | | E(HARM)=0.000 E(CDIH)=0.784 E(NCS )=0.000 E(NOE )=2.151 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 19.58936 12.70159 11.31118 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 4913 SELRPN: 779 atoms have been selected out of 4913 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 4913 SELRPN: 779 atoms have been selected out of 4913 SELRPN: 779 atoms have been selected out of 4913 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4913 atoms have been selected out of 4913 SELRPN: 4913 atoms have been selected out of 4913 SELRPN: 4913 atoms have been selected out of 4913 SELRPN: 4913 atoms have been selected out of 4913 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 4913 SELRPN: 11 atoms have been selected out of 4913 SELRPN: 11 atoms have been selected out of 4913 SELRPN: 11 atoms have been selected out of 4913 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 4913 SELRPN: 9 atoms have been selected out of 4913 SELRPN: 9 atoms have been selected out of 4913 SELRPN: 9 atoms have been selected out of 4913 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 4913 SELRPN: 6 atoms have been selected out of 4913 SELRPN: 6 atoms have been selected out of 4913 SELRPN: 6 atoms have been selected out of 4913 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 4913 SELRPN: 6 atoms have been selected out of 4913 SELRPN: 6 atoms have been selected out of 4913 SELRPN: 6 atoms have been selected out of 4913 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4913 SELRPN: 101 atoms have been selected out of 4913 SELRPN: 101 atoms have been selected out of 4913 SELRPN: 96 atoms have been selected out of 4913 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4913 SELRPN: 101 atoms have been selected out of 4913 SELRPN: 101 atoms have been selected out of 4913 SELRPN: 101 atoms have been selected out of 4913 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4913 SELRPN: 101 atoms have been selected out of 4913 SELRPN: 101 atoms have been selected out of 4913 SELRPN: 101 atoms have been selected out of 4913 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4913 SELRPN: 101 atoms have been selected out of 4913 SELRPN: 101 atoms have been selected out of 4913 SELRPN: 101 atoms have been selected out of 4913 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4913 SELRPN: 101 atoms have been selected out of 4913 SELRPN: 101 atoms have been selected out of 4913 SELRPN: 101 atoms have been selected out of 4913 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4913 atoms have been selected out of 4913 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4913 atoms have been selected out of 4913 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4913 atoms have been selected out of 4913 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= 14739 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 19.58936 12.70159 11.31118 velocity [A/ps] : -0.01266 -0.00712 0.00729 ang. mom. [amu A/ps] : 45551.96085 -19324.52124 -42886.52074 kin. ener. [Kcal/mol] : 0.07756 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 19.58936 12.70159 11.31118 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)=-17142.063 E(kin)=366.664 temperature=25.037 | | Etotal =-17508.727 grad(E)=11.322 E(BOND)=764.426 E(ANGL)=393.439 | | E(DIHE)=2286.709 E(IMPR)=95.772 E(VDW )=1573.806 E(ELEC)=-22667.556 | | E(HARM)=0.000 E(CDIH)=4.304 E(NCS )=0.000 E(NOE )=40.374 | | 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 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-17539.700 E(kin)=383.666 temperature=26.198 | | Etotal =-17923.366 grad(E)=7.797 E(BOND)=675.901 E(ANGL)=305.036 | | E(DIHE)=2276.589 E(IMPR)=71.713 E(VDW )=1655.453 E(ELEC)=-22952.894 | | E(HARM)=0.000 E(CDIH)=4.622 E(NCS )=0.000 E(NOE )=40.213 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17397.117 E(kin)=414.646 temperature=28.314 | | Etotal =-17811.763 grad(E)=8.535 E(BOND)=679.993 E(ANGL)=321.673 | | E(DIHE)=2281.892 E(IMPR)=80.164 E(VDW )=1588.076 E(ELEC)=-22806.231 | | E(HARM)=0.000 E(CDIH)=4.583 E(NCS )=0.000 E(NOE )=38.087 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=120.478 E(kin)=28.198 temperature=1.925 | | Etotal =97.884 grad(E)=0.730 E(BOND)=21.158 E(ANGL)=18.767 | | E(DIHE)=3.788 E(IMPR)=4.263 E(VDW )=30.712 E(ELEC)=85.383 | | E(HARM)=0.000 E(CDIH)=0.504 E(NCS )=0.000 E(NOE )=1.358 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 666548 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-17584.873 E(kin)=366.276 temperature=25.011 | | Etotal =-17951.149 grad(E)=7.487 E(BOND)=686.285 E(ANGL)=291.563 | | E(DIHE)=2279.539 E(IMPR)=75.490 E(VDW )=1717.498 E(ELEC)=-23044.432 | | E(HARM)=0.000 E(CDIH)=4.797 E(NCS )=0.000 E(NOE )=38.111 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17567.883 E(kin)=371.111 temperature=25.341 | | Etotal =-17938.995 grad(E)=7.703 E(BOND)=666.654 E(ANGL)=301.707 | | E(DIHE)=2278.143 E(IMPR)=75.466 E(VDW )=1701.402 E(ELEC)=-23003.379 | | E(HARM)=0.000 E(CDIH)=3.902 E(NCS )=0.000 E(NOE )=37.111 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.762 E(kin)=7.674 temperature=0.524 | | Etotal =12.132 grad(E)=0.246 E(BOND)=15.138 E(ANGL)=7.300 | | E(DIHE)=1.941 E(IMPR)=1.822 E(VDW )=19.699 E(ELEC)=28.135 | | E(HARM)=0.000 E(CDIH)=0.379 E(NCS )=0.000 E(NOE )=1.422 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-17482.500 E(kin)=392.879 temperature=26.828 | | Etotal =-17875.379 grad(E)=8.119 E(BOND)=673.324 E(ANGL)=311.690 | | E(DIHE)=2280.017 E(IMPR)=77.815 E(VDW )=1644.739 E(ELEC)=-22904.805 | | E(HARM)=0.000 E(CDIH)=4.243 E(NCS )=0.000 E(NOE )=37.599 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=120.900 E(kin)=30.014 temperature=2.049 | | Etotal =94.400 grad(E)=0.685 E(BOND)=19.567 E(ANGL)=17.390 | | E(DIHE)=3.546 E(IMPR)=4.033 E(VDW )=62.260 E(ELEC)=117.293 | | E(HARM)=0.000 E(CDIH)=0.561 E(NCS )=0.000 E(NOE )=1.473 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 667093 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-17573.908 E(kin)=372.182 temperature=25.414 | | Etotal =-17946.090 grad(E)=7.510 E(BOND)=678.572 E(ANGL)=304.386 | | E(DIHE)=2282.077 E(IMPR)=73.927 E(VDW )=1650.250 E(ELEC)=-22976.778 | | E(HARM)=0.000 E(CDIH)=4.409 E(NCS )=0.000 E(NOE )=37.067 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17580.610 E(kin)=364.992 temperature=24.923 | | Etotal =-17945.603 grad(E)=7.636 E(BOND)=662.619 E(ANGL)=298.033 | | E(DIHE)=2280.357 E(IMPR)=76.710 E(VDW )=1688.645 E(ELEC)=-22993.072 | | E(HARM)=0.000 E(CDIH)=3.872 E(NCS )=0.000 E(NOE )=37.233 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=3.730 E(kin)=5.339 temperature=0.365 | | Etotal =6.711 grad(E)=0.182 E(BOND)=12.738 E(ANGL)=4.902 | | E(DIHE)=1.068 E(IMPR)=1.884 E(VDW )=20.632 E(ELEC)=25.661 | | E(HARM)=0.000 E(CDIH)=0.385 E(NCS )=0.000 E(NOE )=1.094 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-17515.204 E(kin)=383.583 temperature=26.193 | | Etotal =-17898.787 grad(E)=7.958 E(BOND)=669.755 E(ANGL)=307.138 | | E(DIHE)=2280.131 E(IMPR)=77.447 E(VDW )=1659.374 E(ELEC)=-22934.227 | | E(HARM)=0.000 E(CDIH)=4.119 E(NCS )=0.000 E(NOE )=37.477 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=109.033 E(kin)=27.979 temperature=1.911 | | Etotal =83.975 grad(E)=0.613 E(BOND)=18.298 E(ANGL)=15.845 | | E(DIHE)=2.964 E(IMPR)=3.507 E(VDW )=56.165 E(ELEC)=105.464 | | E(HARM)=0.000 E(CDIH)=0.538 E(NCS )=0.000 E(NOE )=1.370 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 667476 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-17544.062 E(kin)=359.271 temperature=24.533 | | Etotal =-17903.333 grad(E)=7.980 E(BOND)=684.533 E(ANGL)=310.858 | | E(DIHE)=2281.668 E(IMPR)=83.047 E(VDW )=1623.410 E(ELEC)=-22927.543 | | E(HARM)=0.000 E(CDIH)=4.615 E(NCS )=0.000 E(NOE )=36.078 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17560.868 E(kin)=362.298 temperature=24.739 | | Etotal =-17923.166 grad(E)=7.741 E(BOND)=663.819 E(ANGL)=306.066 | | E(DIHE)=2281.907 E(IMPR)=78.516 E(VDW )=1632.163 E(ELEC)=-22926.639 | | E(HARM)=0.000 E(CDIH)=4.025 E(NCS )=0.000 E(NOE )=36.977 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.142 E(kin)=4.023 temperature=0.275 | | Etotal =10.483 grad(E)=0.115 E(BOND)=13.015 E(ANGL)=4.132 | | E(DIHE)=1.422 E(IMPR)=2.381 E(VDW )=11.848 E(ELEC)=22.174 | | E(HARM)=0.000 E(CDIH)=0.486 E(NCS )=0.000 E(NOE )=0.557 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-17526.620 E(kin)=378.262 temperature=25.829 | | Etotal =-17904.882 grad(E)=7.904 E(BOND)=668.271 E(ANGL)=306.870 | | E(DIHE)=2280.575 E(IMPR)=77.714 E(VDW )=1652.571 E(ELEC)=-22932.330 | | E(HARM)=0.000 E(CDIH)=4.096 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=96.582 E(kin)=26.003 temperature=1.776 | | Etotal =73.673 grad(E)=0.542 E(BOND)=17.322 E(ANGL)=13.885 | | E(DIHE)=2.773 E(IMPR)=3.295 E(VDW )=50.397 E(ELEC)=92.064 | | E(HARM)=0.000 E(CDIH)=0.527 E(NCS )=0.000 E(NOE )=1.238 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 19.58936 12.70159 11.31118 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= 14739 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-17903.333 grad(E)=7.980 E(BOND)=684.533 E(ANGL)=310.858 | | E(DIHE)=2281.668 E(IMPR)=83.047 E(VDW )=1623.410 E(ELEC)=-22927.543 | | E(HARM)=0.000 E(CDIH)=4.615 E(NCS )=0.000 E(NOE )=36.078 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-17911.176 grad(E)=7.708 E(BOND)=680.400 E(ANGL)=307.424 | | E(DIHE)=2281.640 E(IMPR)=82.538 E(VDW )=1623.329 E(ELEC)=-22927.183 | | E(HARM)=0.000 E(CDIH)=4.588 E(NCS )=0.000 E(NOE )=36.089 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-17969.494 grad(E)=5.417 E(BOND)=648.392 E(ANGL)=282.667 | | E(DIHE)=2281.446 E(IMPR)=78.700 E(VDW )=1622.692 E(ELEC)=-22923.953 | | E(HARM)=0.000 E(CDIH)=4.377 E(NCS )=0.000 E(NOE )=36.186 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-18020.118 grad(E)=3.872 E(BOND)=611.273 E(ANGL)=266.873 | | E(DIHE)=2281.370 E(IMPR)=74.993 E(VDW )=1621.904 E(ELEC)=-22917.050 | | E(HARM)=0.000 E(CDIH)=4.107 E(NCS )=0.000 E(NOE )=36.411 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-18049.813 grad(E)=4.272 E(BOND)=590.208 E(ANGL)=259.084 | | E(DIHE)=2281.001 E(IMPR)=75.300 E(VDW )=1620.028 E(ELEC)=-22915.791 | | E(HARM)=0.000 E(CDIH)=3.935 E(NCS )=0.000 E(NOE )=36.422 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0000 ----------------------- | Etotal =-18050.004 grad(E)=4.630 E(BOND)=589.143 E(ANGL)=258.637 | | E(DIHE)=2280.982 E(IMPR)=76.681 E(VDW )=1619.880 E(ELEC)=-22915.682 | | E(HARM)=0.000 E(CDIH)=3.929 E(NCS )=0.000 E(NOE )=36.425 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0002 ----------------------- | Etotal =-18070.583 grad(E)=3.408 E(BOND)=583.579 E(ANGL)=254.306 | | E(DIHE)=2280.508 E(IMPR)=69.143 E(VDW )=1617.225 E(ELEC)=-22915.705 | | E(HARM)=0.000 E(CDIH)=3.952 E(NCS )=0.000 E(NOE )=36.410 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0000 ----------------------- | Etotal =-18072.797 grad(E)=2.355 E(BOND)=582.621 E(ANGL)=254.255 | | E(DIHE)=2280.598 E(IMPR)=67.283 E(VDW )=1617.800 E(ELEC)=-22915.697 | | E(HARM)=0.000 E(CDIH)=3.935 E(NCS )=0.000 E(NOE )=36.408 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0001 ----------------------- | Etotal =-18081.931 grad(E)=1.743 E(BOND)=578.800 E(ANGL)=252.197 | | E(DIHE)=2280.475 E(IMPR)=65.807 E(VDW )=1616.784 E(ELEC)=-22916.264 | | E(HARM)=0.000 E(CDIH)=3.907 E(NCS )=0.000 E(NOE )=36.363 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0002 ----------------------- | Etotal =-18085.864 grad(E)=2.592 E(BOND)=576.153 E(ANGL)=250.814 | | E(DIHE)=2280.477 E(IMPR)=67.776 E(VDW )=1615.612 E(ELEC)=-22916.956 | | E(HARM)=0.000 E(CDIH)=3.944 E(NCS )=0.000 E(NOE )=36.318 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0003 ----------------------- | Etotal =-18100.307 grad(E)=2.673 E(BOND)=570.921 E(ANGL)=247.512 | | E(DIHE)=2280.139 E(IMPR)=67.375 E(VDW )=1612.886 E(ELEC)=-22919.341 | | E(HARM)=0.000 E(CDIH)=3.986 E(NCS )=0.000 E(NOE )=36.214 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-18100.469 grad(E)=2.972 E(BOND)=570.739 E(ANGL)=247.367 | | E(DIHE)=2280.109 E(IMPR)=68.142 E(VDW )=1612.591 E(ELEC)=-22919.620 | | E(HARM)=0.000 E(CDIH)=3.997 E(NCS )=0.000 E(NOE )=36.205 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-18108.217 grad(E)=3.840 E(BOND)=568.767 E(ANGL)=245.454 | | E(DIHE)=2280.133 E(IMPR)=71.889 E(VDW )=1609.716 E(ELEC)=-22924.187 | | E(HARM)=0.000 E(CDIH)=3.890 E(NCS )=0.000 E(NOE )=36.120 | | 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= 14 ------ stepsize= -0.0001 ----------------------- | Etotal =-18110.407 grad(E)=2.437 E(BOND)=568.600 E(ANGL)=245.556 | | E(DIHE)=2280.080 E(IMPR)=67.482 E(VDW )=1610.561 E(ELEC)=-22922.735 | | E(HARM)=0.000 E(CDIH)=3.910 E(NCS )=0.000 E(NOE )=36.140 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-18120.074 grad(E)=1.843 E(BOND)=567.394 E(ANGL)=243.931 | | E(DIHE)=2280.054 E(IMPR)=66.241 E(VDW )=1609.110 E(ELEC)=-22926.742 | | E(HARM)=0.000 E(CDIH)=3.807 E(NCS )=0.000 E(NOE )=36.132 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0001 ----------------------- | Etotal =-18122.492 grad(E)=2.689 E(BOND)=568.064 E(ANGL)=243.552 | | E(DIHE)=2280.065 E(IMPR)=67.816 E(VDW )=1608.070 E(ELEC)=-22929.971 | | E(HARM)=0.000 E(CDIH)=3.772 E(NCS )=0.000 E(NOE )=36.139 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-18134.182 grad(E)=2.780 E(BOND)=570.584 E(ANGL)=242.894 | | E(DIHE)=2279.832 E(IMPR)=68.200 E(VDW )=1605.447 E(ELEC)=-22940.872 | | E(HARM)=0.000 E(CDIH)=3.571 E(NCS )=0.000 E(NOE )=36.162 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-18134.195 grad(E)=2.689 E(BOND)=570.432 E(ANGL)=242.864 | | E(DIHE)=2279.837 E(IMPR)=67.938 E(VDW )=1605.520 E(ELEC)=-22940.523 | | E(HARM)=0.000 E(CDIH)=3.576 E(NCS )=0.000 E(NOE )=36.161 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0002 ----------------------- | Etotal =-18148.850 grad(E)=1.999 E(BOND)=573.056 E(ANGL)=243.322 | | E(DIHE)=2280.027 E(IMPR)=66.008 E(VDW )=1603.182 E(ELEC)=-22954.019 | | E(HARM)=0.000 E(CDIH)=3.382 E(NCS )=0.000 E(NOE )=36.192 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0001 ----------------------- | Etotal =-18149.851 grad(E)=2.515 E(BOND)=575.210 E(ANGL)=244.407 | | E(DIHE)=2280.117 E(IMPR)=66.853 E(VDW )=1602.559 E(ELEC)=-22958.574 | | E(HARM)=0.000 E(CDIH)=3.363 E(NCS )=0.000 E(NOE )=36.215 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0003 ----------------------- | Etotal =-18158.243 grad(E)=3.688 E(BOND)=580.736 E(ANGL)=243.488 | | E(DIHE)=2280.130 E(IMPR)=71.238 E(VDW )=1600.465 E(ELEC)=-22973.650 | | E(HARM)=0.000 E(CDIH)=3.110 E(NCS )=0.000 E(NOE )=36.240 | | 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= 22 ------ stepsize= -0.0001 ----------------------- | Etotal =-18159.723 grad(E)=2.565 E(BOND)=578.351 E(ANGL)=243.358 | | E(DIHE)=2280.101 E(IMPR)=67.587 E(VDW )=1600.936 E(ELEC)=-22969.449 | | E(HARM)=0.000 E(CDIH)=3.166 E(NCS )=0.000 E(NOE )=36.227 | | 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= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-18168.589 grad(E)=1.878 E(BOND)=582.644 E(ANGL)=241.241 | | E(DIHE)=2279.658 E(IMPR)=67.271 E(VDW )=1599.570 E(ELEC)=-22978.389 | | E(HARM)=0.000 E(CDIH)=3.152 E(NCS )=0.000 E(NOE )=36.263 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-18168.683 grad(E)=1.687 E(BOND)=581.966 E(ANGL)=241.283 | | E(DIHE)=2279.695 E(IMPR)=66.864 E(VDW )=1599.670 E(ELEC)=-22977.562 | | E(HARM)=0.000 E(CDIH)=3.144 E(NCS )=0.000 E(NOE )=36.258 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0002 ----------------------- | Etotal =-18174.105 grad(E)=1.207 E(BOND)=581.363 E(ANGL)=239.567 | | E(DIHE)=2279.623 E(IMPR)=66.118 E(VDW )=1599.017 E(ELEC)=-22979.356 | | E(HARM)=0.000 E(CDIH)=3.243 E(NCS )=0.000 E(NOE )=36.319 | | 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= 26 ------ stepsize= 0.0001 ----------------------- | Etotal =-18175.140 grad(E)=1.669 E(BOND)=581.667 E(ANGL)=238.843 | | E(DIHE)=2279.621 E(IMPR)=66.941 E(VDW )=1598.644 E(ELEC)=-22980.549 | | E(HARM)=0.000 E(CDIH)=3.329 E(NCS )=0.000 E(NOE )=36.364 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0003 ----------------------- | Etotal =-18183.118 grad(E)=1.638 E(BOND)=579.033 E(ANGL)=237.833 | | E(DIHE)=2279.267 E(IMPR)=66.442 E(VDW )=1597.878 E(ELEC)=-22983.494 | | E(HARM)=0.000 E(CDIH)=3.410 E(NCS )=0.000 E(NOE )=36.513 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0001 ----------------------- | Etotal =-18183.707 grad(E)=2.139 E(BOND)=578.787 E(ANGL)=237.953 | | E(DIHE)=2279.168 E(IMPR)=67.206 E(VDW )=1597.688 E(ELEC)=-22984.536 | | E(HARM)=0.000 E(CDIH)=3.453 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= 29 ------ stepsize= 0.0003 ----------------------- | Etotal =-18186.799 grad(E)=3.630 E(BOND)=576.582 E(ANGL)=238.607 | | E(DIHE)=2279.040 E(IMPR)=70.973 E(VDW )=1597.592 E(ELEC)=-22989.644 | | E(HARM)=0.000 E(CDIH)=3.308 E(NCS )=0.000 E(NOE )=36.742 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= -0.0001 ----------------------- | Etotal =-18188.936 grad(E)=2.051 E(BOND)=576.983 E(ANGL)=238.050 | | E(DIHE)=2279.079 E(IMPR)=67.034 E(VDW )=1597.550 E(ELEC)=-22987.657 | | E(HARM)=0.000 E(CDIH)=3.355 E(NCS )=0.000 E(NOE )=36.670 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0002 ----------------------- | Etotal =-18195.475 grad(E)=1.162 E(BOND)=575.150 E(ANGL)=237.953 | | E(DIHE)=2279.099 E(IMPR)=65.595 E(VDW )=1597.655 E(ELEC)=-22990.849 | | E(HARM)=0.000 E(CDIH)=3.246 E(NCS )=0.000 E(NOE )=36.676 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0001 ----------------------- | Etotal =-18196.450 grad(E)=1.401 E(BOND)=575.154 E(ANGL)=238.470 | | E(DIHE)=2279.142 E(IMPR)=65.697 E(VDW )=1597.811 E(ELEC)=-22992.639 | | E(HARM)=0.000 E(CDIH)=3.227 E(NCS )=0.000 E(NOE )=36.688 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0002 ----------------------- | Etotal =-18200.743 grad(E)=1.298 E(BOND)=572.978 E(ANGL)=237.830 | | E(DIHE)=2278.907 E(IMPR)=65.524 E(VDW )=1598.059 E(ELEC)=-22993.951 | | E(HARM)=0.000 E(CDIH)=3.244 E(NCS )=0.000 E(NOE )=36.666 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0001 ----------------------- | Etotal =-18200.974 grad(E)=1.626 E(BOND)=572.639 E(ANGL)=237.824 | | E(DIHE)=2278.847 E(IMPR)=65.957 E(VDW )=1598.155 E(ELEC)=-22994.331 | | E(HARM)=0.000 E(CDIH)=3.274 E(NCS )=0.000 E(NOE )=36.661 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0002 ----------------------- | Etotal =-18204.618 grad(E)=1.858 E(BOND)=570.892 E(ANGL)=237.476 | | E(DIHE)=2278.734 E(IMPR)=66.054 E(VDW )=1598.923 E(ELEC)=-22996.645 | | E(HARM)=0.000 E(CDIH)=3.308 E(NCS )=0.000 E(NOE )=36.642 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-18204.761 grad(E)=1.533 E(BOND)=571.043 E(ANGL)=237.441 | | E(DIHE)=2278.748 E(IMPR)=65.556 E(VDW )=1598.782 E(ELEC)=-22996.271 | | E(HARM)=0.000 E(CDIH)=3.296 E(NCS )=0.000 E(NOE )=36.643 | | 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= 37 ------ stepsize= 0.0002 ----------------------- | Etotal =-18209.628 grad(E)=1.140 E(BOND)=570.338 E(ANGL)=236.746 | | E(DIHE)=2278.526 E(IMPR)=65.728 E(VDW )=1599.566 E(ELEC)=-23000.248 | | E(HARM)=0.000 E(CDIH)=3.104 E(NCS )=0.000 E(NOE )=36.611 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0002 ----------------------- | Etotal =-18210.862 grad(E)=1.645 E(BOND)=570.576 E(ANGL)=236.810 | | E(DIHE)=2278.375 E(IMPR)=66.932 E(VDW )=1600.311 E(ELEC)=-23003.484 | | E(HARM)=0.000 E(CDIH)=3.022 E(NCS )=0.000 E(NOE )=36.595 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0003 ----------------------- | Etotal =-18213.616 grad(E)=2.638 E(BOND)=573.301 E(ANGL)=237.078 | | E(DIHE)=2278.172 E(IMPR)=69.570 E(VDW )=1602.373 E(ELEC)=-23013.735 | | E(HARM)=0.000 E(CDIH)=3.063 E(NCS )=0.000 E(NOE )=36.561 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= -0.0001 ----------------------- | Etotal =-18214.800 grad(E)=1.602 E(BOND)=571.984 E(ANGL)=236.743 | | E(DIHE)=2278.232 E(IMPR)=67.162 E(VDW )=1601.587 E(ELEC)=-23010.113 | | E(HARM)=0.000 E(CDIH)=3.037 E(NCS )=0.000 E(NOE )=36.567 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 41 ------ stepsize= 0.0002 ----------------------- | Etotal =-18219.580 grad(E)=1.106 E(BOND)=574.064 E(ANGL)=236.458 | | E(DIHE)=2278.274 E(IMPR)=66.267 E(VDW )=1603.034 E(ELEC)=-23017.397 | | E(HARM)=0.000 E(CDIH)=3.204 E(NCS )=0.000 E(NOE )=36.515 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 42 ------ stepsize= 0.0001 ----------------------- | Etotal =-18220.003 grad(E)=1.407 E(BOND)=575.346 E(ANGL)=236.623 | | E(DIHE)=2278.305 E(IMPR)=66.537 E(VDW )=1603.667 E(ELEC)=-23020.293 | | E(HARM)=0.000 E(CDIH)=3.313 E(NCS )=0.000 E(NOE )=36.499 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 43 ------ stepsize= 0.0003 ----------------------- | Etotal =-18224.410 grad(E)=1.456 E(BOND)=576.713 E(ANGL)=235.731 | | E(DIHE)=2277.905 E(IMPR)=66.269 E(VDW )=1605.604 E(ELEC)=-23026.249 | | E(HARM)=0.000 E(CDIH)=3.171 E(NCS )=0.000 E(NOE )=36.446 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 44 ------ stepsize= 0.0000 ----------------------- | Etotal =-18224.451 grad(E)=1.604 E(BOND)=576.973 E(ANGL)=235.703 | | E(DIHE)=2277.869 E(IMPR)=66.457 E(VDW )=1605.824 E(ELEC)=-23026.880 | | E(HARM)=0.000 E(CDIH)=3.161 E(NCS )=0.000 E(NOE )=36.441 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 45 ------ stepsize= 0.0002 ----------------------- | Etotal =-18226.897 grad(E)=2.289 E(BOND)=578.610 E(ANGL)=234.688 | | E(DIHE)=2277.635 E(IMPR)=67.266 E(VDW )=1608.135 E(ELEC)=-23032.675 | | E(HARM)=0.000 E(CDIH)=3.091 E(NCS )=0.000 E(NOE )=36.354 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 46 ------ stepsize= -0.0001 ----------------------- | Etotal =-18227.519 grad(E)=1.497 E(BOND)=577.863 E(ANGL)=234.855 | | E(DIHE)=2277.702 E(IMPR)=66.082 E(VDW )=1607.384 E(ELEC)=-23030.882 | | E(HARM)=0.000 E(CDIH)=3.098 E(NCS )=0.000 E(NOE )=36.379 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 47 ------ stepsize= 0.0002 ----------------------- | Etotal =-18230.962 grad(E)=0.944 E(BOND)=578.513 E(ANGL)=234.033 | | E(DIHE)=2277.744 E(IMPR)=65.228 E(VDW )=1608.776 E(ELEC)=-23034.686 | | E(HARM)=0.000 E(CDIH)=3.127 E(NCS )=0.000 E(NOE )=36.303 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 48 ------ stepsize= 0.0001 ----------------------- | Etotal =-18231.279 grad(E)=1.180 E(BOND)=579.073 E(ANGL)=233.885 | | E(DIHE)=2277.781 E(IMPR)=65.420 E(VDW )=1609.380 E(ELEC)=-23036.237 | | E(HARM)=0.000 E(CDIH)=3.144 E(NCS )=0.000 E(NOE )=36.273 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 49 ------ stepsize= 0.0002 ----------------------- | Etotal =-18234.352 grad(E)=0.985 E(BOND)=579.478 E(ANGL)=233.748 | | E(DIHE)=2277.582 E(IMPR)=65.049 E(VDW )=1610.591 E(ELEC)=-23040.196 | | E(HARM)=0.000 E(CDIH)=3.234 E(NCS )=0.000 E(NOE )=36.162 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =-18234.691 grad(E)=1.332 E(BOND)=579.962 E(ANGL)=233.891 | | E(DIHE)=2277.503 E(IMPR)=65.371 E(VDW )=1611.181 E(ELEC)=-23042.014 | | E(HARM)=0.000 E(CDIH)=3.302 E(NCS )=0.000 E(NOE )=36.113 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 51 ------ stepsize= 0.0003 ----------------------- | Etotal =-18236.921 grad(E)=1.919 E(BOND)=579.591 E(ANGL)=234.341 | | E(DIHE)=2277.262 E(IMPR)=66.360 E(VDW )=1612.952 E(ELEC)=-23046.568 | | E(HARM)=0.000 E(CDIH)=3.190 E(NCS )=0.000 E(NOE )=35.951 | | 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= 52 ------ stepsize= -0.0001 ----------------------- | Etotal =-18237.225 grad(E)=1.384 E(BOND)=579.548 E(ANGL)=234.126 | | E(DIHE)=2277.319 E(IMPR)=65.500 E(VDW )=1612.477 E(ELEC)=-23045.401 | | E(HARM)=0.000 E(CDIH)=3.215 E(NCS )=0.000 E(NOE )=35.992 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 53 ------ stepsize= 0.0002 ----------------------- | Etotal =-18240.558 grad(E)=0.857 E(BOND)=577.867 E(ANGL)=234.332 | | E(DIHE)=2277.224 E(IMPR)=64.695 E(VDW )=1613.760 E(ELEC)=-23047.397 | | E(HARM)=0.000 E(CDIH)=3.074 E(NCS )=0.000 E(NOE )=35.886 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 54 ------ stepsize= 0.0001 ----------------------- | Etotal =-18240.927 grad(E)=1.078 E(BOND)=577.457 E(ANGL)=234.668 | | E(DIHE)=2277.191 E(IMPR)=64.789 E(VDW )=1614.392 E(ELEC)=-23048.311 | | E(HARM)=0.000 E(CDIH)=3.045 E(NCS )=0.000 E(NOE )=35.841 | | 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= 55 ------ stepsize= 0.0003 ----------------------- | Etotal =-18243.747 grad(E)=0.818 E(BOND)=575.118 E(ANGL)=234.075 | | E(DIHE)=2277.144 E(IMPR)=64.439 E(VDW )=1615.490 E(ELEC)=-23049.030 | | E(HARM)=0.000 E(CDIH)=3.219 E(NCS )=0.000 E(NOE )=35.799 | | 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= 56 ------ stepsize= 0.0001 ----------------------- | Etotal =-18243.944 grad(E)=1.035 E(BOND)=574.615 E(ANGL)=234.039 | | E(DIHE)=2277.136 E(IMPR)=64.561 E(VDW )=1615.890 E(ELEC)=-23049.275 | | E(HARM)=0.000 E(CDIH)=3.302 E(NCS )=0.000 E(NOE )=35.787 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 57 ------ stepsize= 0.0004 ----------------------- | Etotal =-18245.269 grad(E)=1.695 E(BOND)=573.828 E(ANGL)=233.820 | | E(DIHE)=2277.106 E(IMPR)=65.750 E(VDW )=1617.368 E(ELEC)=-23052.312 | | E(HARM)=0.000 E(CDIH)=3.350 E(NCS )=0.000 E(NOE )=35.822 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 58 ------ stepsize= -0.0001 ----------------------- | Etotal =-18245.769 grad(E)=1.055 E(BOND)=573.916 E(ANGL)=233.779 | | E(DIHE)=2277.110 E(IMPR)=64.715 E(VDW )=1616.842 E(ELEC)=-23051.270 | | E(HARM)=0.000 E(CDIH)=3.331 E(NCS )=0.000 E(NOE )=35.808 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 59 ------ stepsize= 0.0002 ----------------------- | Etotal =-18247.959 grad(E)=0.842 E(BOND)=574.022 E(ANGL)=233.821 | | E(DIHE)=2277.113 E(IMPR)=64.476 E(VDW )=1617.901 E(ELEC)=-23054.322 | | E(HARM)=0.000 E(CDIH)=3.148 E(NCS )=0.000 E(NOE )=35.882 | | 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= 60 ------ stepsize= 0.0001 ----------------------- | Etotal =-18248.049 grad(E)=1.018 E(BOND)=574.181 E(ANGL)=233.927 | | E(DIHE)=2277.118 E(IMPR)=64.615 E(VDW )=1618.177 E(ELEC)=-23055.081 | | E(HARM)=0.000 E(CDIH)=3.112 E(NCS )=0.000 E(NOE )=35.902 | | 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= 61 ------ stepsize= 0.0003 ----------------------- | Etotal =-18249.856 grad(E)=1.434 E(BOND)=574.659 E(ANGL)=233.572 | | E(DIHE)=2276.984 E(IMPR)=65.003 E(VDW )=1619.598 E(ELEC)=-23058.769 | | E(HARM)=0.000 E(CDIH)=3.045 E(NCS )=0.000 E(NOE )=36.051 | | 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= 62 ------ stepsize= 0.0000 ----------------------- | Etotal =-18249.897 grad(E)=1.242 E(BOND)=574.548 E(ANGL)=233.586 | | E(DIHE)=2276.998 E(IMPR)=64.772 E(VDW )=1619.408 E(ELEC)=-23058.294 | | E(HARM)=0.000 E(CDIH)=3.053 E(NCS )=0.000 E(NOE )=36.031 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 63 ------ stepsize= 0.0002 ----------------------- | Etotal =-18251.957 grad(E)=0.940 E(BOND)=575.019 E(ANGL)=232.891 | | E(DIHE)=2276.871 E(IMPR)=64.540 E(VDW )=1620.639 E(ELEC)=-23061.188 | | E(HARM)=0.000 E(CDIH)=3.097 E(NCS )=0.000 E(NOE )=36.173 | | E(COUP)=0.000 E(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 =-18251.985 grad(E)=1.049 E(BOND)=575.131 E(ANGL)=232.838 | | E(DIHE)=2276.857 E(IMPR)=64.651 E(VDW )=1620.805 E(ELEC)=-23061.563 | | E(HARM)=0.000 E(CDIH)=3.105 E(NCS )=0.000 E(NOE )=36.192 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 65 ------ stepsize= 0.0002 ----------------------- | Etotal =-18253.981 grad(E)=0.704 E(BOND)=575.462 E(ANGL)=232.137 | | E(DIHE)=2276.878 E(IMPR)=63.993 E(VDW )=1621.774 E(ELEC)=-23063.711 | | E(HARM)=0.000 E(CDIH)=3.179 E(NCS )=0.000 E(NOE )=36.307 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 66 ------ stepsize= 0.0001 ----------------------- | Etotal =-18254.242 grad(E)=0.919 E(BOND)=575.832 E(ANGL)=231.914 | | E(DIHE)=2276.902 E(IMPR)=64.037 E(VDW )=1622.297 E(ELEC)=-23064.816 | | E(HARM)=0.000 E(CDIH)=3.224 E(NCS )=0.000 E(NOE )=36.368 | | 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= 67 ------ stepsize= 0.0003 ----------------------- | Etotal =-18256.101 grad(E)=0.950 E(BOND)=576.822 E(ANGL)=231.757 | | E(DIHE)=2277.128 E(IMPR)=63.501 E(VDW )=1623.667 E(ELEC)=-23068.588 | | E(HARM)=0.000 E(CDIH)=3.160 E(NCS )=0.000 E(NOE )=36.452 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 68 ------ stepsize= 0.0000 ----------------------- | Etotal =-18256.111 grad(E)=1.023 E(BOND)=576.942 E(ANGL)=231.768 | | E(DIHE)=2277.147 E(IMPR)=63.524 E(VDW )=1623.780 E(ELEC)=-23068.888 | | E(HARM)=0.000 E(CDIH)=3.158 E(NCS )=0.000 E(NOE )=36.459 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 69 ------ stepsize= 0.0002 ----------------------- | Etotal =-18257.733 grad(E)=1.093 E(BOND)=578.330 E(ANGL)=232.018 | | E(DIHE)=2277.071 E(IMPR)=63.494 E(VDW )=1625.440 E(ELEC)=-23073.741 | | E(HARM)=0.000 E(CDIH)=3.158 E(NCS )=0.000 E(NOE )=36.498 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 70 ------ stepsize= 0.0000 ----------------------- | Etotal =-18257.762 grad(E)=0.959 E(BOND)=578.125 E(ANGL)=231.962 | | E(DIHE)=2277.078 E(IMPR)=63.360 E(VDW )=1625.241 E(ELEC)=-23073.177 | | E(HARM)=0.000 E(CDIH)=3.157 E(NCS )=0.000 E(NOE )=36.493 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 71 ------ stepsize= 0.0002 ----------------------- | Etotal =-18259.679 grad(E)=0.750 E(BOND)=578.602 E(ANGL)=231.957 | | E(DIHE)=2276.979 E(IMPR)=63.233 E(VDW )=1626.668 E(ELEC)=-23076.802 | | E(HARM)=0.000 E(CDIH)=3.227 E(NCS )=0.000 E(NOE )=36.457 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 72 ------ stepsize= 0.0001 ----------------------- | Etotal =-18259.907 grad(E)=1.010 E(BOND)=579.049 E(ANGL)=232.099 | | E(DIHE)=2276.939 E(IMPR)=63.463 E(VDW )=1627.384 E(ELEC)=-23078.555 | | E(HARM)=0.000 E(CDIH)=3.273 E(NCS )=0.000 E(NOE )=36.441 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 73 ------ stepsize= 0.0003 ----------------------- | Etotal =-18260.843 grad(E)=1.566 E(BOND)=579.100 E(ANGL)=231.620 | | E(DIHE)=2277.128 E(IMPR)=64.063 E(VDW )=1629.761 E(ELEC)=-23082.140 | | E(HARM)=0.000 E(CDIH)=3.272 E(NCS )=0.000 E(NOE )=36.354 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 74 ------ stepsize= -0.0001 ----------------------- | Etotal =-18261.280 grad(E)=0.933 E(BOND)=578.965 E(ANGL)=231.713 | | E(DIHE)=2277.055 E(IMPR)=63.298 E(VDW )=1628.886 E(ELEC)=-23080.850 | | E(HARM)=0.000 E(CDIH)=3.270 E(NCS )=0.000 E(NOE )=36.384 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0002 ----------------------- | Etotal =-18262.952 grad(E)=0.630 E(BOND)=578.213 E(ANGL)=230.928 | | E(DIHE)=2276.985 E(IMPR)=63.459 E(VDW )=1630.214 E(ELEC)=-23082.240 | | E(HARM)=0.000 E(CDIH)=3.166 E(NCS )=0.000 E(NOE )=36.321 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 76 ------ stepsize= 0.0001 ----------------------- | Etotal =-18263.336 grad(E)=0.852 E(BOND)=577.941 E(ANGL)=230.518 | | E(DIHE)=2276.944 E(IMPR)=63.918 E(VDW )=1631.257 E(ELEC)=-23083.293 | | E(HARM)=0.000 E(CDIH)=3.104 E(NCS )=0.000 E(NOE )=36.275 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 77 ------ stepsize= 0.0003 ----------------------- | Etotal =-18264.913 grad(E)=1.024 E(BOND)=577.104 E(ANGL)=230.445 | | E(DIHE)=2276.790 E(IMPR)=64.111 E(VDW )=1633.575 E(ELEC)=-23086.287 | | E(HARM)=0.000 E(CDIH)=3.154 E(NCS )=0.000 E(NOE )=36.194 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 78 ------ stepsize= 0.0000 ----------------------- | Etotal =-18264.924 grad(E)=0.944 E(BOND)=577.134 E(ANGL)=230.431 | | E(DIHE)=2276.800 E(IMPR)=64.027 E(VDW )=1633.396 E(ELEC)=-23086.062 | | E(HARM)=0.000 E(CDIH)=3.150 E(NCS )=0.000 E(NOE )=36.200 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 79 ------ stepsize= 0.0002 ----------------------- | Etotal =-18265.574 grad(E)=1.465 E(BOND)=576.880 E(ANGL)=230.924 | | E(DIHE)=2276.712 E(IMPR)=64.344 E(VDW )=1635.743 E(ELEC)=-23089.604 | | E(HARM)=0.000 E(CDIH)=3.300 E(NCS )=0.000 E(NOE )=36.127 | | 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= 80 ------ stepsize= -0.0001 ----------------------- | Etotal =-18265.922 grad(E)=0.851 E(BOND)=576.877 E(ANGL)=230.676 | | E(DIHE)=2276.742 E(IMPR)=63.818 E(VDW )=1634.861 E(ELEC)=-23088.290 | | E(HARM)=0.000 E(CDIH)=3.240 E(NCS )=0.000 E(NOE )=36.153 | | 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= 81 ------ stepsize= 0.0002 ----------------------- | Etotal =-18267.057 grad(E)=0.552 E(BOND)=576.712 E(ANGL)=230.796 | | E(DIHE)=2276.739 E(IMPR)=63.495 E(VDW )=1636.068 E(ELEC)=-23090.261 | | E(HARM)=0.000 E(CDIH)=3.300 E(NCS )=0.000 E(NOE )=36.095 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 82 ------ stepsize= 0.0001 ----------------------- | Etotal =-18267.272 grad(E)=0.723 E(BOND)=576.751 E(ANGL)=230.965 | | E(DIHE)=2276.747 E(IMPR)=63.550 E(VDW )=1636.883 E(ELEC)=-23091.568 | | E(HARM)=0.000 E(CDIH)=3.343 E(NCS )=0.000 E(NOE )=36.057 | | 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= 83 ------ stepsize= 0.0003 ----------------------- | Etotal =-18268.610 grad(E)=0.550 E(BOND)=576.265 E(ANGL)=230.484 | | E(DIHE)=2276.868 E(IMPR)=63.471 E(VDW )=1638.326 E(ELEC)=-23093.254 | | E(HARM)=0.000 E(CDIH)=3.270 E(NCS )=0.000 E(NOE )=35.962 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 84 ------ stepsize= 0.0002 ----------------------- | Etotal =-18268.826 grad(E)=0.764 E(BOND)=576.176 E(ANGL)=230.329 | | E(DIHE)=2276.947 E(IMPR)=63.632 E(VDW )=1639.203 E(ELEC)=-23094.255 | | E(HARM)=0.000 E(CDIH)=3.235 E(NCS )=0.000 E(NOE )=35.907 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 85 ------ stepsize= 0.0004 ----------------------- | Etotal =-18269.906 grad(E)=1.232 E(BOND)=575.940 E(ANGL)=229.795 | | E(DIHE)=2276.960 E(IMPR)=64.114 E(VDW )=1641.411 E(ELEC)=-23097.143 | | E(HARM)=0.000 E(CDIH)=3.228 E(NCS )=0.000 E(NOE )=35.788 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 86 ------ stepsize= -0.0001 ----------------------- | Etotal =-18270.017 grad(E)=0.927 E(BOND)=575.923 E(ANGL)=229.868 | | E(DIHE)=2276.954 E(IMPR)=63.779 E(VDW )=1640.886 E(ELEC)=-23096.470 | | E(HARM)=0.000 E(CDIH)=3.228 E(NCS )=0.000 E(NOE )=35.815 | | 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= 87 ------ stepsize= 0.0002 ----------------------- | Etotal =-18271.250 grad(E)=0.728 E(BOND)=576.333 E(ANGL)=229.857 | | E(DIHE)=2276.998 E(IMPR)=63.440 E(VDW )=1642.629 E(ELEC)=-23099.544 | | E(HARM)=0.000 E(CDIH)=3.278 E(NCS )=0.000 E(NOE )=35.758 | | 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= 88 ------ stepsize= 0.0000 ----------------------- | Etotal =-18271.251 grad(E)=0.753 E(BOND)=576.358 E(ANGL)=229.864 | | E(DIHE)=2277.000 E(IMPR)=63.452 E(VDW )=1642.694 E(ELEC)=-23099.655 | | E(HARM)=0.000 E(CDIH)=3.280 E(NCS )=0.000 E(NOE )=35.757 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 89 ------ stepsize= 0.0002 ----------------------- | Etotal =-18272.339 grad(E)=0.583 E(BOND)=577.143 E(ANGL)=230.284 | | E(DIHE)=2276.859 E(IMPR)=63.288 E(VDW )=1643.925 E(ELEC)=-23102.860 | | E(HARM)=0.000 E(CDIH)=3.275 E(NCS )=0.000 E(NOE )=35.748 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 90 ------ stepsize= 0.0001 ----------------------- | Etotal =-18272.478 grad(E)=0.791 E(BOND)=577.644 E(ANGL)=230.571 | | E(DIHE)=2276.791 E(IMPR)=63.418 E(VDW )=1644.560 E(ELEC)=-23104.481 | | E(HARM)=0.000 E(CDIH)=3.275 E(NCS )=0.000 E(NOE )=35.745 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 91 ------ stepsize= 0.0003 ----------------------- | Etotal =-18273.329 grad(E)=0.982 E(BOND)=578.889 E(ANGL)=231.272 | | E(DIHE)=2276.652 E(IMPR)=63.528 E(VDW )=1646.358 E(ELEC)=-23109.044 | | E(HARM)=0.000 E(CDIH)=3.258 E(NCS )=0.000 E(NOE )=35.758 | | 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= 92 ------ stepsize= -0.0001 ----------------------- | Etotal =-18273.417 grad(E)=0.729 E(BOND)=578.541 E(ANGL)=231.072 | | E(DIHE)=2276.683 E(IMPR)=63.319 E(VDW )=1645.931 E(ELEC)=-23107.977 | | E(HARM)=0.000 E(CDIH)=3.260 E(NCS )=0.000 E(NOE )=35.754 | | 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= 93 ------ stepsize= 0.0002 ----------------------- | Etotal =-18274.483 grad(E)=0.539 E(BOND)=578.694 E(ANGL)=230.921 | | E(DIHE)=2276.735 E(IMPR)=63.088 E(VDW )=1647.090 E(ELEC)=-23110.047 | | E(HARM)=0.000 E(CDIH)=3.264 E(NCS )=0.000 E(NOE )=35.772 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 94 ------ stepsize= 0.0001 ----------------------- | Etotal =-18274.621 grad(E)=0.723 E(BOND)=578.893 E(ANGL)=230.917 | | E(DIHE)=2276.765 E(IMPR)=63.161 E(VDW )=1647.695 E(ELEC)=-23111.103 | | E(HARM)=0.000 E(CDIH)=3.269 E(NCS )=0.000 E(NOE )=35.781 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 95 ------ stepsize= 0.0003 ----------------------- | Etotal =-18275.547 grad(E)=1.080 E(BOND)=578.719 E(ANGL)=230.218 | | E(DIHE)=2276.596 E(IMPR)=63.641 E(VDW )=1649.516 E(ELEC)=-23113.370 | | E(HARM)=0.000 E(CDIH)=3.298 E(NCS )=0.000 E(NOE )=35.836 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 96 ------ stepsize= -0.0001 ----------------------- | Etotal =-18275.593 grad(E)=0.877 E(BOND)=578.708 E(ANGL)=230.314 | | E(DIHE)=2276.624 E(IMPR)=63.423 E(VDW )=1649.184 E(ELEC)=-23112.964 | | E(HARM)=0.000 E(CDIH)=3.291 E(NCS )=0.000 E(NOE )=35.826 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 97 ------ stepsize= 0.0002 ----------------------- | Etotal =-18276.562 grad(E)=0.764 E(BOND)=578.643 E(ANGL)=229.968 | | E(DIHE)=2276.429 E(IMPR)=63.592 E(VDW )=1650.745 E(ELEC)=-23115.126 | | E(HARM)=0.000 E(CDIH)=3.282 E(NCS )=0.000 E(NOE )=35.907 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 98 ------ stepsize= 0.0000 ----------------------- | Etotal =-18276.562 grad(E)=0.762 E(BOND)=578.642 E(ANGL)=229.969 | | E(DIHE)=2276.429 E(IMPR)=63.590 E(VDW )=1650.740 E(ELEC)=-23115.120 | | E(HARM)=0.000 E(CDIH)=3.282 E(NCS )=0.000 E(NOE )=35.907 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 99 ------ stepsize= 0.0002 ----------------------- | Etotal =-18277.630 grad(E)=0.504 E(BOND)=578.705 E(ANGL)=230.136 | | E(DIHE)=2276.336 E(IMPR)=63.449 E(VDW )=1651.913 E(ELEC)=-23117.389 | | E(HARM)=0.000 E(CDIH)=3.228 E(NCS )=0.000 E(NOE )=35.993 | | 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= 100 ------ stepsize= 0.0001 ----------------------- | Etotal =-18277.922 grad(E)=0.669 E(BOND)=578.952 E(ANGL)=230.405 | | E(DIHE)=2276.266 E(IMPR)=63.593 E(VDW )=1652.946 E(ELEC)=-23119.341 | | E(HARM)=0.000 E(CDIH)=3.188 E(NCS )=0.000 E(NOE )=36.069 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 101 ------ stepsize= 0.0003 ----------------------- | Etotal =-18279.216 grad(E)=0.532 E(BOND)=578.717 E(ANGL)=230.577 | | E(DIHE)=2276.220 E(IMPR)=63.437 E(VDW )=1654.648 E(ELEC)=-23122.210 | | E(HARM)=0.000 E(CDIH)=3.189 E(NCS )=0.000 E(NOE )=36.207 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 102 ------ stepsize= 0.0001 ----------------------- | Etotal =-18279.292 grad(E)=0.665 E(BOND)=578.766 E(ANGL)=230.699 | | E(DIHE)=2276.209 E(IMPR)=63.499 E(VDW )=1655.185 E(ELEC)=-23123.094 | | E(HARM)=0.000 E(CDIH)=3.193 E(NCS )=0.000 E(NOE )=36.251 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 103 ------ stepsize= 0.0004 ----------------------- | Etotal =-18279.584 grad(E)=1.478 E(BOND)=577.561 E(ANGL)=230.316 | | E(DIHE)=2276.299 E(IMPR)=63.932 E(VDW )=1657.731 E(ELEC)=-23125.104 | | E(HARM)=0.000 E(CDIH)=3.264 E(NCS )=0.000 E(NOE )=36.416 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 104 ------ stepsize= -0.0002 ----------------------- | Etotal =-18280.053 grad(E)=0.775 E(BOND)=577.986 E(ANGL)=230.411 | | E(DIHE)=2276.256 E(IMPR)=63.344 E(VDW )=1656.600 E(ELEC)=-23124.223 | | E(HARM)=0.000 E(CDIH)=3.231 E(NCS )=0.000 E(NOE )=36.342 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 105 ------ stepsize= 0.0002 ----------------------- | Etotal =-18280.962 grad(E)=0.524 E(BOND)=577.274 E(ANGL)=230.045 | | E(DIHE)=2276.271 E(IMPR)=63.090 E(VDW )=1658.103 E(ELEC)=-23125.416 | | E(HARM)=0.000 E(CDIH)=3.258 E(NCS )=0.000 E(NOE )=36.413 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 106 ------ stepsize= 0.0000 ----------------------- | Etotal =-18280.997 grad(E)=0.621 E(BOND)=577.151 E(ANGL)=229.992 | | E(DIHE)=2276.276 E(IMPR)=63.120 E(VDW )=1658.468 E(ELEC)=-23125.700 | | E(HARM)=0.000 E(CDIH)=3.266 E(NCS )=0.000 E(NOE )=36.430 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 107 ------ stepsize= 0.0002 ----------------------- | Etotal =-18281.852 grad(E)=0.500 E(BOND)=577.120 E(ANGL)=229.923 | | E(DIHE)=2276.230 E(IMPR)=63.086 E(VDW )=1659.768 E(ELEC)=-23127.659 | | E(HARM)=0.000 E(CDIH)=3.216 E(NCS )=0.000 E(NOE )=36.463 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 108 ------ stepsize= 0.0001 ----------------------- | Etotal =-18282.019 grad(E)=0.726 E(BOND)=577.223 E(ANGL)=229.953 | | E(DIHE)=2276.206 E(IMPR)=63.250 E(VDW )=1660.658 E(ELEC)=-23128.981 | | E(HARM)=0.000 E(CDIH)=3.185 E(NCS )=0.000 E(NOE )=36.487 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 109 ------ stepsize= 0.0003 ----------------------- | Etotal =-18282.613 grad(E)=0.981 E(BOND)=578.082 E(ANGL)=230.101 | | E(DIHE)=2276.360 E(IMPR)=63.396 E(VDW )=1662.993 E(ELEC)=-23133.188 | | E(HARM)=0.000 E(CDIH)=3.134 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 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= -0.0001 ----------------------- | Etotal =-18282.739 grad(E)=0.658 E(BOND)=577.776 E(ANGL)=230.022 | | E(DIHE)=2276.313 E(IMPR)=63.151 E(VDW )=1662.300 E(ELEC)=-23131.950 | | E(HARM)=0.000 E(CDIH)=3.148 E(NCS )=0.000 E(NOE )=36.502 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 111 ------ stepsize= 0.0002 ----------------------- | Etotal =-18283.513 grad(E)=0.541 E(BOND)=578.198 E(ANGL)=229.887 | | E(DIHE)=2276.323 E(IMPR)=63.109 E(VDW )=1663.672 E(ELEC)=-23134.361 | | E(HARM)=0.000 E(CDIH)=3.161 E(NCS )=0.000 E(NOE )=36.498 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 112 ------ stepsize= 0.0001 ----------------------- | Etotal =-18283.591 grad(E)=0.722 E(BOND)=578.447 E(ANGL)=229.869 | | E(DIHE)=2276.332 E(IMPR)=63.229 E(VDW )=1664.274 E(ELEC)=-23135.407 | | E(HARM)=0.000 E(CDIH)=3.169 E(NCS )=0.000 E(NOE )=36.497 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 113 ------ stepsize= 0.0002 ----------------------- | Etotal =-18284.237 grad(E)=0.869 E(BOND)=578.947 E(ANGL)=229.514 | | E(DIHE)=2276.228 E(IMPR)=63.335 E(VDW )=1666.240 E(ELEC)=-23138.175 | | E(HARM)=0.000 E(CDIH)=3.210 E(NCS )=0.000 E(NOE )=36.465 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 114 ------ stepsize= 0.0000 ----------------------- | Etotal =-18284.277 grad(E)=0.685 E(BOND)=578.821 E(ANGL)=229.563 | | E(DIHE)=2276.247 E(IMPR)=63.201 E(VDW )=1665.854 E(ELEC)=-23137.636 | | E(HARM)=0.000 E(CDIH)=3.201 E(NCS )=0.000 E(NOE )=36.471 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 115 ------ stepsize= 0.0002 ----------------------- | Etotal =-18285.072 grad(E)=0.480 E(BOND)=579.021 E(ANGL)=229.207 | | E(DIHE)=2276.220 E(IMPR)=62.976 E(VDW )=1667.310 E(ELEC)=-23139.444 | | E(HARM)=0.000 E(CDIH)=3.208 E(NCS )=0.000 E(NOE )=36.429 | | 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= 116 ------ stepsize= 0.0001 ----------------------- | Etotal =-18285.145 grad(E)=0.615 E(BOND)=579.166 E(ANGL)=229.103 | | E(DIHE)=2276.215 E(IMPR)=63.015 E(VDW )=1667.913 E(ELEC)=-23140.182 | | E(HARM)=0.000 E(CDIH)=3.213 E(NCS )=0.000 E(NOE )=36.413 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 117 ------ stepsize= 0.0003 ----------------------- | Etotal =-18286.025 grad(E)=0.499 E(BOND)=579.603 E(ANGL)=229.084 | | E(DIHE)=2276.245 E(IMPR)=62.929 E(VDW )=1669.580 E(ELEC)=-23143.000 | | E(HARM)=0.000 E(CDIH)=3.189 E(NCS )=0.000 E(NOE )=36.345 | | 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= 118 ------ stepsize= 0.0001 ----------------------- | Etotal =-18286.087 grad(E)=0.636 E(BOND)=579.828 E(ANGL)=229.121 | | E(DIHE)=2276.261 E(IMPR)=63.006 E(VDW )=1670.161 E(ELEC)=-23143.970 | | E(HARM)=0.000 E(CDIH)=3.184 E(NCS )=0.000 E(NOE )=36.323 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 119 ------ stepsize= 0.0003 ----------------------- | Etotal =-18286.709 grad(E)=1.032 E(BOND)=580.614 E(ANGL)=229.472 | | E(DIHE)=2276.348 E(IMPR)=63.465 E(VDW )=1672.447 E(ELEC)=-23148.458 | | E(HARM)=0.000 E(CDIH)=3.167 E(NCS )=0.000 E(NOE )=36.235 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= -0.0001 ----------------------- | Etotal =-18286.790 grad(E)=0.754 E(BOND)=580.374 E(ANGL)=229.353 | | E(DIHE)=2276.324 E(IMPR)=63.191 E(VDW )=1671.863 E(ELEC)=-23147.323 | | E(HARM)=0.000 E(CDIH)=3.171 E(NCS )=0.000 E(NOE )=36.257 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 121 ------ stepsize= 0.0002 ----------------------- | Etotal =-18287.654 grad(E)=0.495 E(BOND)=580.796 E(ANGL)=229.681 | | E(DIHE)=2276.302 E(IMPR)=63.034 E(VDW )=1673.602 E(ELEC)=-23150.436 | | E(HARM)=0.000 E(CDIH)=3.171 E(NCS )=0.000 E(NOE )=36.196 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 122 ------ stepsize= 0.0000 ----------------------- | Etotal =-18287.702 grad(E)=0.601 E(BOND)=580.976 E(ANGL)=229.814 | | E(DIHE)=2276.299 E(IMPR)=63.092 E(VDW )=1674.122 E(ELEC)=-23151.355 | | E(HARM)=0.000 E(CDIH)=3.172 E(NCS )=0.000 E(NOE )=36.178 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 123 ------ stepsize= 0.0002 ----------------------- | Etotal =-18288.528 grad(E)=0.440 E(BOND)=580.618 E(ANGL)=229.568 | | E(DIHE)=2276.312 E(IMPR)=62.893 E(VDW )=1675.528 E(ELEC)=-23152.754 | | E(HARM)=0.000 E(CDIH)=3.172 E(NCS )=0.000 E(NOE )=36.135 | | 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= 124 ------ stepsize= 0.0002 ----------------------- | Etotal =-18288.710 grad(E)=0.622 E(BOND)=580.496 E(ANGL)=229.475 | | E(DIHE)=2276.325 E(IMPR)=62.919 E(VDW )=1676.576 E(ELEC)=-23153.779 | | E(HARM)=0.000 E(CDIH)=3.174 E(NCS )=0.000 E(NOE )=36.105 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0004 ----------------------- | Etotal =-18289.207 grad(E)=0.984 E(BOND)=579.668 E(ANGL)=229.155 | | E(DIHE)=2276.309 E(IMPR)=63.185 E(VDW )=1679.110 E(ELEC)=-23155.853 | | E(HARM)=0.000 E(CDIH)=3.185 E(NCS )=0.000 E(NOE )=36.033 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 126 ------ stepsize= -0.0001 ----------------------- | Etotal =-18289.379 grad(E)=0.619 E(BOND)=579.882 E(ANGL)=229.219 | | E(DIHE)=2276.312 E(IMPR)=62.878 E(VDW )=1678.251 E(ELEC)=-23155.159 | | E(HARM)=0.000 E(CDIH)=3.180 E(NCS )=0.000 E(NOE )=36.057 | | 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= 127 ------ stepsize= 0.0002 ----------------------- | Etotal =-18290.093 grad(E)=0.560 E(BOND)=579.311 E(ANGL)=229.216 | | E(DIHE)=2276.378 E(IMPR)=62.550 E(VDW )=1679.965 E(ELEC)=-23156.723 | | E(HARM)=0.000 E(CDIH)=3.200 E(NCS )=0.000 E(NOE )=36.011 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 128 ------ stepsize= 0.0000 ----------------------- | Etotal =-18290.096 grad(E)=0.602 E(BOND)=579.280 E(ANGL)=229.224 | | E(DIHE)=2276.383 E(IMPR)=62.552 E(VDW )=1680.100 E(ELEC)=-23156.845 | | E(HARM)=0.000 E(CDIH)=3.202 E(NCS )=0.000 E(NOE )=36.007 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 129 ------ stepsize= 0.0003 ----------------------- | Etotal =-18290.620 grad(E)=0.837 E(BOND)=579.080 E(ANGL)=229.345 | | E(DIHE)=2276.402 E(IMPR)=62.542 E(VDW )=1681.831 E(ELEC)=-23159.027 | | E(HARM)=0.000 E(CDIH)=3.223 E(NCS )=0.000 E(NOE )=35.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= 0.0000 ----------------------- | Etotal =-18290.648 grad(E)=0.674 E(BOND)=579.096 E(ANGL)=229.308 | | E(DIHE)=2276.398 E(IMPR)=62.459 E(VDW )=1681.510 E(ELEC)=-23158.626 | | E(HARM)=0.000 E(CDIH)=3.219 E(NCS )=0.000 E(NOE )=35.988 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 131 ------ stepsize= 0.0002 ----------------------- | Etotal =-18291.303 grad(E)=0.497 E(BOND)=579.057 E(ANGL)=229.343 | | E(DIHE)=2276.364 E(IMPR)=62.442 E(VDW )=1682.859 E(ELEC)=-23160.575 | | E(HARM)=0.000 E(CDIH)=3.221 E(NCS )=0.000 E(NOE )=35.986 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 132 ------ stepsize= 0.0000 ----------------------- | Etotal =-18291.327 grad(E)=0.590 E(BOND)=579.075 E(ANGL)=229.370 | | E(DIHE)=2276.357 E(IMPR)=62.513 E(VDW )=1683.171 E(ELEC)=-23161.021 | | E(HARM)=0.000 E(CDIH)=3.222 E(NCS )=0.000 E(NOE )=35.985 | | 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= 133 ------ stepsize= 0.0002 ----------------------- | Etotal =-18292.036 grad(E)=0.399 E(BOND)=578.987 E(ANGL)=229.189 | | E(DIHE)=2276.357 E(IMPR)=62.379 E(VDW )=1684.411 E(ELEC)=-23162.566 | | E(HARM)=0.000 E(CDIH)=3.195 E(NCS )=0.000 E(NOE )=36.012 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 134 ------ stepsize= 0.0001 ----------------------- | Etotal =-18292.143 grad(E)=0.527 E(BOND)=579.023 E(ANGL)=229.142 | | E(DIHE)=2276.361 E(IMPR)=62.438 E(VDW )=1685.121 E(ELEC)=-23163.438 | | E(HARM)=0.000 E(CDIH)=3.182 E(NCS )=0.000 E(NOE )=36.028 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 135 ------ stepsize= 0.0003 ----------------------- | Etotal =-18292.888 grad(E)=0.497 E(BOND)=579.009 E(ANGL)=228.700 | | E(DIHE)=2276.270 E(IMPR)=62.369 E(VDW )=1686.699 E(ELEC)=-23165.182 | | E(HARM)=0.000 E(CDIH)=3.174 E(NCS )=0.000 E(NOE )=36.073 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 136 ------ stepsize= 0.0001 ----------------------- | Etotal =-18292.904 grad(E)=0.575 E(BOND)=579.041 E(ANGL)=228.646 | | E(DIHE)=2276.256 E(IMPR)=62.406 E(VDW )=1686.972 E(ELEC)=-23165.480 | | E(HARM)=0.000 E(CDIH)=3.173 E(NCS )=0.000 E(NOE )=36.081 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 137 ------ stepsize= 0.0003 ----------------------- | Etotal =-18293.344 grad(E)=0.895 E(BOND)=579.687 E(ANGL)=228.645 | | E(DIHE)=2276.012 E(IMPR)=62.685 E(VDW )=1688.751 E(ELEC)=-23168.510 | | E(HARM)=0.000 E(CDIH)=3.247 E(NCS )=0.000 E(NOE )=36.139 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 138 ------ stepsize= -0.0001 ----------------------- | Etotal =-18293.439 grad(E)=0.606 E(BOND)=579.455 E(ANGL)=228.618 | | E(DIHE)=2276.083 E(IMPR)=62.452 E(VDW )=1688.219 E(ELEC)=-23167.612 | | E(HARM)=0.000 E(CDIH)=3.224 E(NCS )=0.000 E(NOE )=36.121 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0002 ----------------------- | Etotal =-18294.065 grad(E)=0.454 E(BOND)=580.191 E(ANGL)=228.786 | | E(DIHE)=2276.092 E(IMPR)=62.290 E(VDW )=1689.430 E(ELEC)=-23170.314 | | E(HARM)=0.000 E(CDIH)=3.302 E(NCS )=0.000 E(NOE )=36.159 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= 0.0000 ----------------------- | Etotal =-18294.083 grad(E)=0.531 E(BOND)=580.369 E(ANGL)=228.838 | | E(DIHE)=2276.094 E(IMPR)=62.313 E(VDW )=1689.678 E(ELEC)=-23170.862 | | E(HARM)=0.000 E(CDIH)=3.319 E(NCS )=0.000 E(NOE )=36.166 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 141 ------ stepsize= 0.0002 ----------------------- | Etotal =-18294.599 grad(E)=0.570 E(BOND)=580.827 E(ANGL)=228.895 | | E(DIHE)=2276.154 E(IMPR)=62.177 E(VDW )=1690.768 E(ELEC)=-23172.963 | | E(HARM)=0.000 E(CDIH)=3.337 E(NCS )=0.000 E(NOE )=36.206 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 142 ------ stepsize= 0.0000 ----------------------- | Etotal =-18294.599 grad(E)=0.591 E(BOND)=580.848 E(ANGL)=228.899 | | E(DIHE)=2276.156 E(IMPR)=62.183 E(VDW )=1690.808 E(ELEC)=-23173.039 | | E(HARM)=0.000 E(CDIH)=3.338 E(NCS )=0.000 E(NOE )=36.208 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 143 ------ stepsize= 0.0002 ----------------------- | Etotal =-18295.172 grad(E)=0.474 E(BOND)=580.983 E(ANGL)=228.671 | | E(DIHE)=2276.195 E(IMPR)=62.157 E(VDW )=1691.876 E(ELEC)=-23174.621 | | E(HARM)=0.000 E(CDIH)=3.316 E(NCS )=0.000 E(NOE )=36.250 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 144 ------ stepsize= 0.0000 ----------------------- | Etotal =-18295.179 grad(E)=0.528 E(BOND)=581.015 E(ANGL)=228.652 | | E(DIHE)=2276.200 E(IMPR)=62.191 E(VDW )=1692.009 E(ELEC)=-23174.816 | | E(HARM)=0.000 E(CDIH)=3.314 E(NCS )=0.000 E(NOE )=36.256 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 145 ------ stepsize= 0.0002 ----------------------- | Etotal =-18295.772 grad(E)=0.435 E(BOND)=580.737 E(ANGL)=228.319 | | E(DIHE)=2276.272 E(IMPR)=62.135 E(VDW )=1692.968 E(ELEC)=-23175.779 | | E(HARM)=0.000 E(CDIH)=3.290 E(NCS )=0.000 E(NOE )=36.287 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 146 ------ stepsize= 0.0001 ----------------------- | Etotal =-18295.824 grad(E)=0.568 E(BOND)=580.677 E(ANGL)=228.220 | | E(DIHE)=2276.304 E(IMPR)=62.200 E(VDW )=1693.349 E(ELEC)=-23176.155 | | E(HARM)=0.000 E(CDIH)=3.282 E(NCS )=0.000 E(NOE )=36.299 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 147 ------ stepsize= 0.0003 ----------------------- | Etotal =-18296.144 grad(E)=0.940 E(BOND)=580.517 E(ANGL)=228.149 | | E(DIHE)=2276.288 E(IMPR)=62.394 E(VDW )=1694.684 E(ELEC)=-23177.809 | | E(HARM)=0.000 E(CDIH)=3.296 E(NCS )=0.000 E(NOE )=36.337 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 148 ------ stepsize= -0.0001 ----------------------- | Etotal =-18296.253 grad(E)=0.596 E(BOND)=580.536 E(ANGL)=228.150 | | E(DIHE)=2276.292 E(IMPR)=62.177 E(VDW )=1694.235 E(ELEC)=-23177.259 | | E(HARM)=0.000 E(CDIH)=3.291 E(NCS )=0.000 E(NOE )=36.324 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 149 ------ stepsize= 0.0002 ----------------------- | Etotal =-18296.788 grad(E)=0.400 E(BOND)=580.535 E(ANGL)=228.258 | | E(DIHE)=2276.235 E(IMPR)=62.111 E(VDW )=1695.081 E(ELEC)=-23178.649 | | E(HARM)=0.000 E(CDIH)=3.308 E(NCS )=0.000 E(NOE )=36.334 | | 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= 150 ------ stepsize= 0.0001 ----------------------- | Etotal =-18296.823 grad(E)=0.493 E(BOND)=580.569 E(ANGL)=228.316 | | E(DIHE)=2276.219 E(IMPR)=62.165 E(VDW )=1695.362 E(ELEC)=-23179.105 | | E(HARM)=0.000 E(CDIH)=3.314 E(NCS )=0.000 E(NOE )=36.338 | | 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= 151 ------ stepsize= 0.0002 ----------------------- | Etotal =-18297.386 grad(E)=0.340 E(BOND)=580.506 E(ANGL)=228.438 | | E(DIHE)=2276.256 E(IMPR)=61.998 E(VDW )=1696.140 E(ELEC)=-23180.346 | | E(HARM)=0.000 E(CDIH)=3.288 E(NCS )=0.000 E(NOE )=36.332 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 152 ------ stepsize= 0.0002 ----------------------- | Etotal =-18297.527 grad(E)=0.466 E(BOND)=580.563 E(ANGL)=228.607 | | E(DIHE)=2276.293 E(IMPR)=61.977 E(VDW )=1696.778 E(ELEC)=-23181.345 | | E(HARM)=0.000 E(CDIH)=3.271 E(NCS )=0.000 E(NOE )=36.328 | | 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= 153 ------ stepsize= 0.0004 ----------------------- | Etotal =-18298.045 grad(E)=0.703 E(BOND)=579.880 E(ANGL)=228.485 | | E(DIHE)=2276.205 E(IMPR)=61.956 E(VDW )=1698.022 E(ELEC)=-23182.118 | | E(HARM)=0.000 E(CDIH)=3.229 E(NCS )=0.000 E(NOE )=36.297 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 154 ------ stepsize= -0.0001 ----------------------- | Etotal =-18298.062 grad(E)=0.590 E(BOND)=579.958 E(ANGL)=228.486 | | E(DIHE)=2276.218 E(IMPR)=61.912 E(VDW )=1697.828 E(ELEC)=-23182.000 | | E(HARM)=0.000 E(CDIH)=3.234 E(NCS )=0.000 E(NOE )=36.302 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 155 ------ stepsize= 0.0002 ----------------------- | Etotal =-18298.428 grad(E)=0.622 E(BOND)=579.614 E(ANGL)=228.424 | | E(DIHE)=2276.116 E(IMPR)=61.836 E(VDW )=1698.871 E(ELEC)=-23182.800 | | E(HARM)=0.000 E(CDIH)=3.239 E(NCS )=0.000 E(NOE )=36.272 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 156 ------ stepsize= -0.0001 ----------------------- | Etotal =-18298.469 grad(E)=0.453 E(BOND)=579.673 E(ANGL)=228.422 | | E(DIHE)=2276.139 E(IMPR)=61.771 E(VDW )=1698.619 E(ELEC)=-23182.609 | | E(HARM)=0.000 E(CDIH)=3.238 E(NCS )=0.000 E(NOE )=36.279 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 157 ------ stepsize= 0.0002 ----------------------- | Etotal =-18298.854 grad(E)=0.324 E(BOND)=579.684 E(ANGL)=228.398 | | E(DIHE)=2276.150 E(IMPR)=61.662 E(VDW )=1699.070 E(ELEC)=-23183.347 | | E(HARM)=0.000 E(CDIH)=3.256 E(NCS )=0.000 E(NOE )=36.274 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 158 ------ stepsize= 0.0002 ----------------------- | Etotal =-18299.067 grad(E)=0.442 E(BOND)=579.841 E(ANGL)=228.448 | | E(DIHE)=2276.169 E(IMPR)=61.605 E(VDW )=1699.745 E(ELEC)=-23184.434 | | E(HARM)=0.000 E(CDIH)=3.292 E(NCS )=0.000 E(NOE )=36.268 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 159 ------ stepsize= 0.0004 ----------------------- | Etotal =-18299.402 grad(E)=0.775 E(BOND)=580.590 E(ANGL)=228.565 | | E(DIHE)=2276.119 E(IMPR)=61.899 E(VDW )=1700.837 E(ELEC)=-23186.916 | | E(HARM)=0.000 E(CDIH)=3.250 E(NCS )=0.000 E(NOE )=36.254 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= -0.0001 ----------------------- | Etotal =-18299.469 grad(E)=0.535 E(BOND)=580.339 E(ANGL)=228.510 | | E(DIHE)=2276.133 E(IMPR)=61.710 E(VDW )=1700.518 E(ELEC)=-23186.198 | | E(HARM)=0.000 E(CDIH)=3.261 E(NCS )=0.000 E(NOE )=36.258 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 161 ------ stepsize= 0.0002 ----------------------- | Etotal =-18299.907 grad(E)=0.437 E(BOND)=580.877 E(ANGL)=228.453 | | E(DIHE)=2276.173 E(IMPR)=61.594 E(VDW )=1701.349 E(ELEC)=-23187.845 | | E(HARM)=0.000 E(CDIH)=3.243 E(NCS )=0.000 E(NOE )=36.249 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 162 ------ stepsize= 0.0000 ----------------------- | Etotal =-18299.911 grad(E)=0.477 E(BOND)=580.940 E(ANGL)=228.454 | | E(DIHE)=2276.177 E(IMPR)=61.604 E(VDW )=1701.431 E(ELEC)=-23188.008 | | E(HARM)=0.000 E(CDIH)=3.242 E(NCS )=0.000 E(NOE )=36.248 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 163 ------ stepsize= 0.0002 ----------------------- | Etotal =-18300.289 grad(E)=0.500 E(BOND)=581.103 E(ANGL)=228.127 | | E(DIHE)=2276.190 E(IMPR)=61.647 E(VDW )=1702.104 E(ELEC)=-23188.983 | | E(HARM)=0.000 E(CDIH)=3.276 E(NCS )=0.000 E(NOE )=36.247 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 164 ------ stepsize= 0.0000 ----------------------- | Etotal =-18300.292 grad(E)=0.541 E(BOND)=581.123 E(ANGL)=228.103 | | E(DIHE)=2276.191 E(IMPR)=61.670 E(VDW )=1702.163 E(ELEC)=-23189.067 | | E(HARM)=0.000 E(CDIH)=3.279 E(NCS )=0.000 E(NOE )=36.247 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 165 ------ stepsize= 0.0002 ----------------------- | Etotal =-18300.696 grad(E)=0.421 E(BOND)=581.188 E(ANGL)=227.788 | | E(DIHE)=2276.148 E(IMPR)=61.779 E(VDW )=1702.840 E(ELEC)=-23190.018 | | E(HARM)=0.000 E(CDIH)=3.316 E(NCS )=0.000 E(NOE )=36.264 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 166 ------ stepsize= 0.0000 ----------------------- | Etotal =-18300.698 grad(E)=0.447 E(BOND)=581.198 E(ANGL)=227.771 | | E(DIHE)=2276.146 E(IMPR)=61.800 E(VDW )=1702.884 E(ELEC)=-23190.080 | | E(HARM)=0.000 E(CDIH)=3.319 E(NCS )=0.000 E(NOE )=36.265 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 167 ------ stepsize= 0.0002 ----------------------- | Etotal =-18301.091 grad(E)=0.319 E(BOND)=581.199 E(ANGL)=227.789 | | E(DIHE)=2276.183 E(IMPR)=61.784 E(VDW )=1703.341 E(ELEC)=-23190.957 | | E(HARM)=0.000 E(CDIH)=3.283 E(NCS )=0.000 E(NOE )=36.287 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 168 ------ stepsize= 0.0001 ----------------------- | Etotal =-18301.174 grad(E)=0.441 E(BOND)=581.255 E(ANGL)=227.838 | | E(DIHE)=2276.212 E(IMPR)=61.871 E(VDW )=1703.672 E(ELEC)=-23191.583 | | E(HARM)=0.000 E(CDIH)=3.259 E(NCS )=0.000 E(NOE )=36.303 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 169 ------ stepsize= 0.0003 ----------------------- | Etotal =-18301.569 grad(E)=0.578 E(BOND)=581.362 E(ANGL)=228.111 | | E(DIHE)=2276.227 E(IMPR)=61.942 E(VDW )=1704.389 E(ELEC)=-23193.163 | | E(HARM)=0.000 E(CDIH)=3.241 E(NCS )=0.000 E(NOE )=36.321 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 170 ------ stepsize= 0.0000 ----------------------- | Etotal =-18301.578 grad(E)=0.500 E(BOND)=581.334 E(ANGL)=228.066 | | E(DIHE)=2276.225 E(IMPR)=61.900 E(VDW )=1704.295 E(ELEC)=-23192.959 | | E(HARM)=0.000 E(CDIH)=3.243 E(NCS )=0.000 E(NOE )=36.319 | | 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= 171 ------ stepsize= 0.0002 ----------------------- | Etotal =-18301.903 grad(E)=0.552 E(BOND)=581.236 E(ANGL)=228.259 | | E(DIHE)=2276.143 E(IMPR)=61.962 E(VDW )=1704.869 E(ELEC)=-23193.971 | | E(HARM)=0.000 E(CDIH)=3.288 E(NCS )=0.000 E(NOE )=36.310 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 172 ------ stepsize= 0.0000 ----------------------- | Etotal =-18301.916 grad(E)=0.455 E(BOND)=581.241 E(ANGL)=228.220 | | E(DIHE)=2276.156 E(IMPR)=61.908 E(VDW )=1704.774 E(ELEC)=-23193.807 | | E(HARM)=0.000 E(CDIH)=3.281 E(NCS )=0.000 E(NOE )=36.311 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 173 ------ stepsize= 0.0002 ----------------------- | Etotal =-18302.306 grad(E)=0.309 E(BOND)=580.868 E(ANGL)=228.199 | | E(DIHE)=2276.142 E(IMPR)=61.800 E(VDW )=1705.113 E(ELEC)=-23194.031 | | E(HARM)=0.000 E(CDIH)=3.315 E(NCS )=0.000 E(NOE )=36.289 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 174 ------ stepsize= 0.0001 ----------------------- | Etotal =-18302.380 grad(E)=0.414 E(BOND)=580.679 E(ANGL)=228.221 | | E(DIHE)=2276.133 E(IMPR)=61.807 E(VDW )=1705.342 E(ELEC)=-23194.177 | | E(HARM)=0.000 E(CDIH)=3.341 E(NCS )=0.000 E(NOE )=36.274 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0003 ----------------------- | Etotal =-18302.752 grad(E)=0.466 E(BOND)=580.146 E(ANGL)=228.342 | | E(DIHE)=2276.141 E(IMPR)=61.680 E(VDW )=1705.775 E(ELEC)=-23194.310 | | E(HARM)=0.000 E(CDIH)=3.229 E(NCS )=0.000 E(NOE )=36.246 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 176 ------ stepsize= 0.0000 ----------------------- | Etotal =-18302.753 grad(E)=0.451 E(BOND)=580.160 E(ANGL)=228.336 | | E(DIHE)=2276.141 E(IMPR)=61.677 E(VDW )=1705.761 E(ELEC)=-23194.306 | | E(HARM)=0.000 E(CDIH)=3.232 E(NCS )=0.000 E(NOE )=36.247 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 177 ------ stepsize= 0.0003 ----------------------- | Etotal =-18303.115 grad(E)=0.432 E(BOND)=580.031 E(ANGL)=228.489 | | E(DIHE)=2276.018 E(IMPR)=61.816 E(VDW )=1706.182 E(ELEC)=-23195.012 | | E(HARM)=0.000 E(CDIH)=3.146 E(NCS )=0.000 E(NOE )=36.216 | | 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= 178 ------ stepsize= 0.0000 ----------------------- | Etotal =-18303.115 grad(E)=0.419 E(BOND)=580.032 E(ANGL)=228.483 | | E(DIHE)=2276.021 E(IMPR)=61.806 E(VDW )=1706.170 E(ELEC)=-23194.992 | | E(HARM)=0.000 E(CDIH)=3.148 E(NCS )=0.000 E(NOE )=36.217 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 179 ------ stepsize= 0.0002 ----------------------- | Etotal =-18303.506 grad(E)=0.362 E(BOND)=580.266 E(ANGL)=228.559 | | E(DIHE)=2275.930 E(IMPR)=61.759 E(VDW )=1706.574 E(ELEC)=-23195.979 | | E(HARM)=0.000 E(CDIH)=3.205 E(NCS )=0.000 E(NOE )=36.179 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 180 ------ stepsize= 0.0001 ----------------------- | Etotal =-18303.533 grad(E)=0.461 E(BOND)=580.374 E(ANGL)=228.603 | | E(DIHE)=2275.900 E(IMPR)=61.793 E(VDW )=1706.711 E(ELEC)=-23196.306 | | E(HARM)=0.000 E(CDIH)=3.225 E(NCS )=0.000 E(NOE )=36.167 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 181 ------ stepsize= 0.0003 ----------------------- | Etotal =-18303.711 grad(E)=0.772 E(BOND)=580.749 E(ANGL)=228.574 | | E(DIHE)=2275.834 E(IMPR)=61.915 E(VDW )=1707.228 E(ELEC)=-23197.409 | | E(HARM)=0.000 E(CDIH)=3.298 E(NCS )=0.000 E(NOE )=36.099 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 182 ------ stepsize= -0.0001 ----------------------- | Etotal =-18303.798 grad(E)=0.462 E(BOND)=580.590 E(ANGL)=228.569 | | E(DIHE)=2275.858 E(IMPR)=61.762 E(VDW )=1707.038 E(ELEC)=-23197.008 | | E(HARM)=0.000 E(CDIH)=3.270 E(NCS )=0.000 E(NOE )=36.123 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 183 ------ stepsize= 0.0002 ----------------------- | Etotal =-18304.130 grad(E)=0.315 E(BOND)=580.698 E(ANGL)=228.396 | | E(DIHE)=2275.841 E(IMPR)=61.753 E(VDW )=1707.334 E(ELEC)=-23197.496 | | E(HARM)=0.000 E(CDIH)=3.261 E(NCS )=0.000 E(NOE )=36.082 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 184 ------ stepsize= 0.0001 ----------------------- | Etotal =-18304.153 grad(E)=0.391 E(BOND)=580.758 E(ANGL)=228.353 | | E(DIHE)=2275.836 E(IMPR)=61.799 E(VDW )=1707.436 E(ELEC)=-23197.660 | | E(HARM)=0.000 E(CDIH)=3.258 E(NCS )=0.000 E(NOE )=36.068 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 185 ------ stepsize= 0.0002 ----------------------- | Etotal =-18304.493 grad(E)=0.284 E(BOND)=580.835 E(ANGL)=228.159 | | E(DIHE)=2275.859 E(IMPR)=61.761 E(VDW )=1707.654 E(ELEC)=-23198.016 | | E(HARM)=0.000 E(CDIH)=3.215 E(NCS )=0.000 E(NOE )=36.040 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 186 ------ stepsize= 0.0001 ----------------------- | Etotal =-18304.538 grad(E)=0.380 E(BOND)=580.915 E(ANGL)=228.085 | | E(DIHE)=2275.872 E(IMPR)=61.799 E(VDW )=1707.770 E(ELEC)=-23198.199 | | E(HARM)=0.000 E(CDIH)=3.194 E(NCS )=0.000 E(NOE )=36.025 | | 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= 187 ------ stepsize= 0.0003 ----------------------- | Etotal =-18304.804 grad(E)=0.595 E(BOND)=581.335 E(ANGL)=228.137 | | E(DIHE)=2275.885 E(IMPR)=61.840 E(VDW )=1708.030 E(ELEC)=-23199.267 | | E(HARM)=0.000 E(CDIH)=3.245 E(NCS )=0.000 E(NOE )=35.991 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 188 ------ stepsize= -0.0001 ----------------------- | Etotal =-18304.824 grad(E)=0.463 E(BOND)=581.228 E(ANGL)=228.115 | | E(DIHE)=2275.882 E(IMPR)=61.787 E(VDW )=1707.974 E(ELEC)=-23199.042 | | E(HARM)=0.000 E(CDIH)=3.234 E(NCS )=0.000 E(NOE )=35.998 | | 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= 189 ------ stepsize= 0.0002 ----------------------- | Etotal =-18305.118 grad(E)=0.361 E(BOND)=581.577 E(ANGL)=228.304 | | E(DIHE)=2275.865 E(IMPR)=61.711 E(VDW )=1708.141 E(ELEC)=-23199.957 | | E(HARM)=0.000 E(CDIH)=3.271 E(NCS )=0.000 E(NOE )=35.970 | | 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= 190 ------ stepsize= 0.0000 ----------------------- | Etotal =-18305.118 grad(E)=0.371 E(BOND)=581.588 E(ANGL)=228.310 | | E(DIHE)=2275.865 E(IMPR)=61.714 E(VDW )=1708.146 E(ELEC)=-23199.982 | | E(HARM)=0.000 E(CDIH)=3.272 E(NCS )=0.000 E(NOE )=35.970 | | 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= 191 ------ stepsize= 0.0002 ----------------------- | Etotal =-18305.407 grad(E)=0.268 E(BOND)=581.615 E(ANGL)=228.441 | | E(DIHE)=2275.855 E(IMPR)=61.687 E(VDW )=1708.217 E(ELEC)=-23200.402 | | E(HARM)=0.000 E(CDIH)=3.231 E(NCS )=0.000 E(NOE )=35.949 | | 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= 192 ------ stepsize= 0.0002 ----------------------- | Etotal =-18305.532 grad(E)=0.382 E(BOND)=581.732 E(ANGL)=228.657 | | E(DIHE)=2275.846 E(IMPR)=61.727 E(VDW )=1708.309 E(ELEC)=-23200.911 | | E(HARM)=0.000 E(CDIH)=3.186 E(NCS )=0.000 E(NOE )=35.924 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 193 ------ stepsize= 0.0004 ----------------------- | Etotal =-18305.684 grad(E)=0.729 E(BOND)=581.424 E(ANGL)=228.587 | | E(DIHE)=2275.877 E(IMPR)=61.901 E(VDW )=1708.363 E(ELEC)=-23200.962 | | E(HARM)=0.000 E(CDIH)=3.232 E(NCS )=0.000 E(NOE )=35.895 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 194 ------ stepsize= -0.0002 ----------------------- | Etotal =-18305.785 grad(E)=0.423 E(BOND)=581.515 E(ANGL)=228.596 | | E(DIHE)=2275.864 E(IMPR)=61.725 E(VDW )=1708.340 E(ELEC)=-23200.944 | | E(HARM)=0.000 E(CDIH)=3.214 E(NCS )=0.000 E(NOE )=35.906 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 195 ------ stepsize= 0.0002 ----------------------- | Etotal =-18306.102 grad(E)=0.298 E(BOND)=581.177 E(ANGL)=228.407 | | E(DIHE)=2275.838 E(IMPR)=61.697 E(VDW )=1708.324 E(ELEC)=-23200.740 | | E(HARM)=0.000 E(CDIH)=3.294 E(NCS )=0.000 E(NOE )=35.900 | | 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= 196 ------ stepsize= 0.0001 ----------------------- | Etotal =-18306.124 grad(E)=0.371 E(BOND)=581.090 E(ANGL)=228.360 | | E(DIHE)=2275.830 E(IMPR)=61.726 E(VDW )=1708.320 E(ELEC)=-23200.670 | | E(HARM)=0.000 E(CDIH)=3.323 E(NCS )=0.000 E(NOE )=35.898 | | 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= 197 ------ stepsize= 0.0003 ----------------------- | Etotal =-18306.402 grad(E)=0.419 E(BOND)=580.935 E(ANGL)=228.341 | | E(DIHE)=2275.763 E(IMPR)=61.832 E(VDW )=1708.360 E(ELEC)=-23200.864 | | E(HARM)=0.000 E(CDIH)=3.328 E(NCS )=0.000 E(NOE )=35.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 198 ------ stepsize= 0.0000 ----------------------- | Etotal =-18306.404 grad(E)=0.453 E(BOND)=580.926 E(ANGL)=228.342 | | E(DIHE)=2275.757 E(IMPR)=61.854 E(VDW )=1708.364 E(ELEC)=-23200.880 | | E(HARM)=0.000 E(CDIH)=3.329 E(NCS )=0.000 E(NOE )=35.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 199 ------ stepsize= 0.0002 ----------------------- | Etotal =-18306.667 grad(E)=0.401 E(BOND)=580.876 E(ANGL)=228.479 | | E(DIHE)=2275.742 E(IMPR)=61.841 E(VDW )=1708.414 E(ELEC)=-23201.222 | | E(HARM)=0.000 E(CDIH)=3.283 E(NCS )=0.000 E(NOE )=35.920 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0000 ----------------------- | Etotal =-18306.668 grad(E)=0.378 E(BOND)=580.876 E(ANGL)=228.469 | | E(DIHE)=2275.743 E(IMPR)=61.832 E(VDW )=1708.411 E(ELEC)=-23201.204 | | E(HARM)=0.000 E(CDIH)=3.286 E(NCS )=0.000 E(NOE )=35.919 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- 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 $V_NOE_0.4 set to 0.000000E+00 (real) X-PLOR> print threshold=0.3 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 587 ========== set-i-atoms 81 LEU HN set-j-atoms 81 LEU HB1 R= 3.328 NOE= 0.00 (- 0.00/+ 3.02) Delta= -0.308 E(NOE)= 4.731 NOEPRI: RMS diff. = 0.025, #(violat.> 0.3)= 1 of 1137 NOEs NOEPRI: RMS diff. class NIL = 0.025, #(viol.> 0.3)= 1 of 1137 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 1.00000 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 22 ========== set-i-atoms 63 LYS HN set-j-atoms 63 LYS HB1 R= 3.500 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.200 E(NOE)= 2.005 ========== spectrum 1 restraint 117 ========== set-i-atoms 34 LEU HN set-j-atoms 34 LEU HG R= 4.105 NOE= 0.00 (- 0.00/+ 3.89) Delta= -0.215 E(NOE)= 2.308 ========== spectrum 1 restraint 587 ========== set-i-atoms 81 LEU HN set-j-atoms 81 LEU HB1 R= 3.328 NOE= 0.00 (- 0.00/+ 3.02) Delta= -0.308 E(NOE)= 4.731 NOEPRI: RMS diff. = 0.025, #(violat.> 0.2)= 3 of 1137 NOEs NOEPRI: RMS diff. class NIL = 0.025, #(viol.> 0.2)= 3 of 1137 NOEs X-PLOR> evaluate ($v_noe_0.2 = $violations) EVALUATE: symbol $V_NOE_0.2 set to 3.00000 (real) X-PLOR> print threshold=0.1 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 22 ========== set-i-atoms 63 LYS HN set-j-atoms 63 LYS HB1 R= 3.500 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.200 E(NOE)= 2.005 ========== spectrum 1 restraint 84 ========== set-i-atoms 90 VAL HA set-j-atoms 91 ILE HB R= 4.082 NOE= 0.00 (- 0.00/+ 3.95) Delta= -0.132 E(NOE)= 0.866 ========== spectrum 1 restraint 114 ========== set-i-atoms 65 LEU HN set-j-atoms 65 LEU HG R= 3.898 NOE= 0.00 (- 0.00/+ 3.73) Delta= -0.168 E(NOE)= 1.419 ========== spectrum 1 restraint 117 ========== set-i-atoms 34 LEU HN set-j-atoms 34 LEU HG R= 4.105 NOE= 0.00 (- 0.00/+ 3.89) Delta= -0.215 E(NOE)= 2.308 ========== spectrum 1 restraint 128 ========== set-i-atoms 72 LYS HA set-j-atoms 72 LYS HG1 R= 3.715 NOE= 0.00 (- 0.00/+ 3.61) Delta= -0.105 E(NOE)= 0.546 ========== spectrum 1 restraint 174 ========== set-i-atoms 23 LYS HG2 set-j-atoms 24 ALA HN R= 4.439 NOE= 0.00 (- 0.00/+ 4.32) Delta= -0.119 E(NOE)= 0.705 ========== spectrum 1 restraint 231 ========== set-i-atoms 39 ILE HG21 39 ILE HG22 39 ILE HG23 set-j-atoms 52 THR HB R= 4.457 NOE= 0.00 (- 0.00/+ 4.30) Delta= -0.157 E(NOE)= 1.234 ========== spectrum 1 restraint 444 ========== set-i-atoms 68 SER HA set-j-atoms 69 LYS HN R= 3.367 NOE= 0.00 (- 0.00/+ 3.24) Delta= -0.127 E(NOE)= 0.809 ========== spectrum 1 restraint 445 ========== set-i-atoms 69 LYS HN set-j-atoms 69 LYS HB1 R= 3.601 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.151 E(NOE)= 1.135 ========== spectrum 1 restraint 482 ========== set-i-atoms 3 GLU HN set-j-atoms 3 GLU HA R= 2.795 NOE= 0.00 (- 0.00/+ 2.68) Delta= -0.115 E(NOE)= 0.661 ========== spectrum 1 restraint 516 ========== set-i-atoms 15 THR HB set-j-atoms 16 ASP HN R= 3.933 NOE= 0.00 (- 0.00/+ 3.83) Delta= -0.103 E(NOE)= 0.530 ========== spectrum 1 restraint 521 ========== set-i-atoms 19 ASP HN set-j-atoms 19 ASP HB2 R= 3.703 NOE= 0.00 (- 0.00/+ 3.58) Delta= -0.123 E(NOE)= 0.756 ========== spectrum 1 restraint 536 ========== set-i-atoms 73 ASP HN set-j-atoms 73 ASP HB1 R= 3.527 NOE= 0.00 (- 0.00/+ 3.39) Delta= -0.137 E(NOE)= 0.941 ========== spectrum 1 restraint 541 ========== set-i-atoms 48 ASN HN set-j-atoms 48 ASN HA R= 2.772 NOE= 0.00 (- 0.00/+ 2.65) Delta= -0.122 E(NOE)= 0.740 ========== spectrum 1 restraint 546 ========== set-i-atoms 38 VAL HB set-j-atoms 39 ILE HN R= 3.752 NOE= 0.00 (- 0.00/+ 3.61) Delta= -0.142 E(NOE)= 1.013 ========== spectrum 1 restraint 587 ========== set-i-atoms 81 LEU HN set-j-atoms 81 LEU HB1 R= 3.328 NOE= 0.00 (- 0.00/+ 3.02) Delta= -0.308 E(NOE)= 4.731 ========== spectrum 1 restraint 598 ========== set-i-atoms 75 ARG HN set-j-atoms 75 ARG HB2 R= 3.433 NOE= 0.00 (- 0.00/+ 3.24) Delta= -0.193 E(NOE)= 1.857 ========== spectrum 1 restraint 610 ========== set-i-atoms 4 VAL HB set-j-atoms 5 HIS HN R= 3.904 NOE= 0.00 (- 0.00/+ 3.79) Delta= -0.114 E(NOE)= 0.655 ========== spectrum 1 restraint 619 ========== set-i-atoms 41 GLU HN set-j-atoms 41 GLU HB1 R= 3.469 NOE= 0.00 (- 0.00/+ 3.33) Delta= -0.139 E(NOE)= 0.962 ========== spectrum 1 restraint 620 ========== set-i-atoms 8 LEU HB2 set-j-atoms 9 GLU HN R= 4.127 NOE= 0.00 (- 0.00/+ 3.98) Delta= -0.147 E(NOE)= 1.082 ========== spectrum 1 restraint 632 ========== set-i-atoms 9 GLU HB2 set-j-atoms 23 LYS HN R= 5.195 NOE= 0.00 (- 0.00/+ 5.07) Delta= -0.125 E(NOE)= 0.776 ========== spectrum 1 restraint 651 ========== set-i-atoms 42 TRP HE1 set-j-atoms 49 GLY HA2 R= 5.622 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.122 E(NOE)= 0.749 ========== spectrum 1 restraint 714 ========== set-i-atoms 10 ILE HB set-j-atoms 25 PHE HZ R= 3.587 NOE= 0.00 (- 0.00/+ 3.44) Delta= -0.147 E(NOE)= 1.076 NOEPRI: RMS diff. = 0.025, #(violat.> 0.1)= 23 of 1137 NOEs NOEPRI: RMS diff. class NIL = 0.025, #(viol.> 0.1)= 23 of 1137 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 23.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.251359E-01 (real) X-PLOR> X-PLOR> print threshold=$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= 0.665 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.664865 (real) X-PLOR> evaluate ($v_cdih = $violations) EVALUATE: symbol $V_CDIH set to 0.000000E+00 (real) X-PLOR> X-PLOR> coupl print thres = $accept.coup class c1 end The following couplings have delta J greater than the cutoff: (calculated J) (observed J) (delta J) RMS diff. = 0.000, #(violat.> 1.00)= 0. of 0 J-couplings X-PLOR> evaluate ($rms_coup = $result) EVALUATE: symbol $RMS_COUP set to 0.000000E+00 (real) X-PLOR> evaluate ($v_coup = $violations) EVALUATE: symbol $V_COUP set to 0.000000E+00 (real) X-PLOR> X-PLOR> sani print threshold = $accept.sani class rdc1 end The following anisotropies have delta SANI greater than the cutoff: (calc Anis) (obs Anis) (delta Anis) X-PLOR> evaluate ($rms_sani = $result) EVALUATE: symbol $RMS_SANI set to 0.000000E+00 (real) X-PLOR> evaluate ($v_sani = $violations) EVALUATE: symbol $V_SANI set to 0.000000E+00 (real) X-PLOR> X-PLOR> vean print threshold = $accept.vean class vea1 end The following vectorangles have delta greater than the cutoff: (calculated)(observed borderA borderB borderC borderD)(delta) RMS diff. = 0.000, #(violat.> 5.00)= 0. of 0 vectorangles X-PLOR> evaluate( $rms_vean = $result) EVALUATE: symbol $RMS_VEAN set to 0.000000E+00 (real) X-PLOR> evaluate( $v_vean = $violations) EVALUATE: symbol $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 81 N | 81 CA ) 1.383 1.458 -0.075 1.396 250.000 ( 89 C | 90 N ) 1.276 1.329 -0.053 0.703 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 2 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.188906E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 2.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 3 N | 3 CA | 3 C ) 104.153 111.140 -6.987 3.718 250.000 ( 34 HN | 34 N | 34 CA ) 113.456 119.237 -5.781 0.509 50.000 ( 34 CB | 34 CG | 34 HG ) 102.286 109.249 -6.963 0.738 50.000 ( 34 HG | 34 CG | 34 CD1 ) 113.329 108.128 5.201 0.412 50.000 ( 44 CD | 44 NE | 44 HE ) 112.676 118.099 -5.422 0.448 50.000 ( 44 HH21| 44 NH2 | 44 HH22) 114.866 120.002 -5.135 0.402 50.000 ( 48 N | 48 CA | 48 HA ) 103.037 108.051 -5.013 0.383 50.000 ( 58 N | 58 CA | 58 C ) 104.777 111.140 -6.363 3.083 250.000 ( 63 HN | 63 N | 63 CA ) 112.338 119.237 -6.899 0.725 50.000 ( 62 C | 63 N | 63 HN ) 125.053 119.249 5.804 0.513 50.000 ( 65 CB | 65 CG | 65 HG ) 103.169 109.249 -6.080 0.563 50.000 ( 70 CB | 70 OG1 | 70 HG1 ) 104.096 109.500 -5.404 0.445 50.000 ( 78 N | 78 CA | 78 HA ) 101.311 108.051 -6.739 0.692 50.000 ( 78 N | 78 CA | 78 C ) 116.511 111.140 5.371 2.197 250.000 ( 78 HA | 78 CA | 78 C ) 102.191 108.991 -6.800 0.704 50.000 ( 81 HN | 81 N | 81 CA ) 112.036 119.237 -7.200 0.790 50.000 ( 89 CD2 | 89 NE2 | 89 HE2 ) 120.153 125.505 -5.352 0.436 50.000 ( 91 CA | 91 CB | 91 HB ) 103.274 108.278 -5.003 0.381 50.000 ( 99 CE | 99 NZ | 99 HZ3 ) 115.127 109.469 5.658 0.488 50.000 ( 99 HZ1 | 99 NZ | 99 HZ2 ) 102.619 108.199 -5.580 0.474 50.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 20 RMS deviation= 1.127 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.12671 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 20.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 3 CA | 3 C | 4 N | 4 CA ) -171.220 180.000 -8.780 2.348 100.000 0 ( 10 CA | 10 C | 11 N | 11 CA ) 172.495 180.000 7.505 1.716 100.000 0 ( 25 CA | 25 C | 26 N | 26 CA ) 173.452 180.000 6.548 1.306 100.000 0 ( 49 CA | 49 C | 50 N | 50 CA ) 173.185 180.000 6.815 1.415 100.000 0 ( 54 CA | 54 C | 55 N | 55 CA ) -169.049 180.000 -10.951 3.653 100.000 0 ( 55 CA | 55 C | 56 N | 56 CA ) -174.964 180.000 -5.036 0.773 100.000 0 ( 56 CA | 56 C | 57 N | 57 CA ) 174.543 180.000 5.457 0.907 100.000 0 ( 58 CA | 58 C | 59 N | 59 CA ) -171.457 180.000 -8.543 2.223 100.000 0 ( 66 CA | 66 C | 67 N | 67 CA ) -174.928 180.000 -5.072 0.783 100.000 0 ( 67 CA | 67 C | 68 N | 68 CA ) -172.469 180.000 -7.531 1.728 100.000 0 ( 69 CA | 69 C | 70 N | 70 CA ) -174.942 180.000 -5.058 0.779 100.000 0 ( 71 CA | 71 C | 72 N | 72 CA ) 174.447 180.000 5.553 0.939 100.000 0 ( 74 CA | 74 C | 75 N | 75 CA ) -171.502 180.000 -8.498 2.200 100.000 0 ( 78 CA | 78 C | 79 N | 79 CA ) 173.387 180.000 6.613 1.332 100.000 0 ( 91 CA | 91 C | 92 N | 92 CA ) -173.925 180.000 -6.075 1.124 100.000 0 ( 92 CA | 92 C | 93 N | 93 CA ) 169.848 180.000 10.152 3.140 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 16 RMS deviation= 1.448 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.44824 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 16.0000 (real) X-PLOR> X-PLOR> if ($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 4913 SELRPN> (not resname TIP* and not resname ANI) SELRPN: 1586 atoms have been selected out of 4913 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 155347 intra-atom interactions --------------- cycle= 1 -------------------------------------------------- | Etotal =-3759.422 grad(E)=2.685 E(BOND)=47.611 E(ANGL)=185.417 | | E(DIHE)=455.149 E(IMPR)=61.832 E(VDW )=-356.225 E(ELEC)=-4192.409 | | E(HARM)=0.000 E(CDIH)=3.286 E(NCS )=0.000 E(NOE )=35.919 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- 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 4913 ASSFIL: file /u/volkman/at3g01050/valid/168e/refined_input/refined_5.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= 4913 current= 0 HEAP: maximum use= 2352365 current use= 822672 X-PLOR: total CPU time= 909.2100 s X-PLOR: entry time at 16:41:18 3-Feb-04 X-PLOR: exit time at 16:56:28 3-Feb-04