XPLOR-NIH version 2.0.6 C.D. Schwieters, J.J. Kuszewski, based on X-PLOR 3.851 by A.T. Brunger N. Tjandra, and G.M. Clore J. Magn. Res., 160, 66-74 (2003). http://nmr.cit.nih.gov/xplor-nih User: on: linux/intel at: 3-Feb-04 22:40:10 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_8.pdb" ) EVALUATE: symbol $PDB.IN.FILE.1 set to "INPUTCOORDINATES:analyzed_8.pdb" (string) X-PLOR> X-PLOR>{* output coordinate file(s) *} X-PLOR>evaluate ( $pdb.out.file.1 = "OUTPUTCOORDINATES:refined_8.pdb" ) EVALUATE: symbol $PDB.OUT.FILE.1 set to "OUTPUTCOORDINATES:refined_8.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_8.pd" COOR>REMARK Structure ACCEPTED COOR>REMARK E-overall: -353.837 COOR>REMARK E-NOE_restraints: 30.0766 COOR>REMARK E-CDIH_restraints: 1.04629 COOR>REMARK E-COUP_restraints: 0 COOR>REMARK E-SANI_restraints: 0 COOR>REMARK E-VEAN_restraints: 0 COOR>REMARK RMS-NOE_restraints: 2.300114E-02 COOR>REMARK RMS-CDIH_restraints: 0.375191 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 16 COOR>REMARK CDIH Acceptance criterium: 5 COOR>REMARK CDIH violations > 5: 0 COOR>REMARK COUP Acceptance criterium: 1 COOR>REMARK COUP violations > 1: 0 COOR>REMARK SANI Acceptance criterium: 0 COOR>REMARK SANI violations > 0: 0 COOR>REMARK VEAN Acceptance criterium: 5 COOR>REMARK VEAN violations > 5: 0 COOR>REMARK DATE: 3-Feb-04 22:54:03 created by user: COOR>ATOM 1 HA GLU 1 1.596 -0.704 -1.913 1.00 0.00 COOR>ATOM 2 CB GLU 1 2.054 1.384 -1.897 1.00 0.00 X-PLOR> X-PLOR>vector do (refx = x) (all) X-PLOR>vector do (refy = y) (all) X-PLOR>vector do (refz = z) (all) X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*========================= GENERATE THE WATER LAYER =======================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>vector do (segid = "PROT") (segid " ") X-PLOR>@SOLVENT:generate_water.inp X-PLOR>!$Revision: 1.1 $ X-PLOR>!$Date: 2021/02/12 21:40:16 $ X-PLOR>!$RCSfile: waterrefine8.log,v $ X-PLOR> X-PLOR>! generate_water.inp X-PLOR>! soaks a protein structure in a layer of water X-PLOR>! can be applied iteratively (using dyncount > 1) X-PLOR>! X-PLOR>! ************************************ X-PLOR>! * Authors and copyright: * X-PLOR>! * Michael Nilges, Jens Linge, EMBL * X-PLOR>! * No warranty implied or expressed * X-PLOR>! * All rights reserved * X-PLOR>! ************************************ X-PLOR>! MODIFIED FOR USE WITH XPLOR-NIH, CHRIS SPRONK X-PLOR> X-PLOR>eval ($boxlength = 18.856) ! length of Brooks' water box X-PLOR>eval ($thickness = 8) ! maxi. initial water-protein distance (heavy atoms) X-PLOR>eval ($pw_dist = 4.0) ! mini. initial water-protein distance (heavy atoms) X-PLOR>eval ($water_diam = 2.4) ! diameter of water molecule X-PLOR>eval ($dyncount = 1) ! iteration number (usually 1) X-PLOR> X-PLOR>eval ($water = "WAT" + encode($dyncount)) X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR>vector show max (x) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 22.772000 X-PLOR>evaluate ($xmax = $result) X-PLOR>vector show min (x) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -20.679000 X-PLOR>evaluate ($xmin = $result) X-PLOR> X-PLOR>vector show max (y) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 43.424000 X-PLOR>evaluate ($ymax = $result) X-PLOR>vector show min (y) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -8.518000 X-PLOR>evaluate ($ymin = $result) X-PLOR> X-PLOR>vector show max (z) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 31.268000 X-PLOR>evaluate ($zmax = $result) X-PLOR>vector show min (z) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -3.220000 X-PLOR>evaluate ($zmin = $result) X-PLOR> X-PLOR> X-PLOR>! loop over several iterations of water filling and dynamics X-PLOR> X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR> X-PLOR>! determine how many boxes are necessary in each dimension X-PLOR>eval ($xbox = int( ($xmax - $xmin + 2 * ($thickness + $water_diam)) / $boxlength + 0.5)) X-PLOR>eval ($ybox = int( ($ymax - $ymin + 2 * ($thickness + $water_diam)) / $boxlength + 0.5)) X-PLOR>eval ($zbox = int( ($zmax - $zmin + 2 * ($thickness + $water_diam)) / $boxlength + 0.5)) X-PLOR> X-PLOR>eval ($xmtran = $xmax + $thickness - $boxlength/2 + $water_diam) X-PLOR>eval ($ymtran = $ymax + $thickness - $boxlength/2 + $water_diam) X-PLOR>eval ($zmtran = $zmax + $thickness - $boxlength/2 + $water_diam) X-PLOR> X-PLOR>set echo off message off end SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2234(MAXA= 36000) NBOND= 2030(MAXB= 36000) NTHETA= 3141(MAXT= 36000) NGRP= 319(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1586(MAXA= 36000) NBOND= 1598(MAXB= 36000) NTHETA= 2925(MAXT= 36000) NGRP= 103(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2234(MAXA= 36000) NBOND= 2030(MAXB= 36000) NTHETA= 3141(MAXT= 36000) NGRP= 319(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1601(MAXA= 36000) NBOND= 1608(MAXB= 36000) NTHETA= 2930(MAXT= 36000) NGRP= 108(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= 2249(MAXA= 36000) NBOND= 2040(MAXB= 36000) NTHETA= 3146(MAXT= 36000) NGRP= 324(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= 1604(MAXA= 36000) NBOND= 1610(MAXB= 36000) NTHETA= 2931(MAXT= 36000) NGRP= 109(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= 2252(MAXA= 36000) NBOND= 2042(MAXB= 36000) NTHETA= 3147(MAXT= 36000) NGRP= 325(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= 1649(MAXA= 36000) NBOND= 1640(MAXB= 36000) NTHETA= 2946(MAXT= 36000) NGRP= 124(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= 2297(MAXA= 36000) NBOND= 2072(MAXB= 36000) NTHETA= 3162(MAXT= 36000) NGRP= 340(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= 1838(MAXA= 36000) NBOND= 1766(MAXB= 36000) NTHETA= 3009(MAXT= 36000) NGRP= 187(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= 2486(MAXA= 36000) NBOND= 2198(MAXB= 36000) NTHETA= 3225(MAXT= 36000) NGRP= 403(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= 1976(MAXA= 36000) NBOND= 1858(MAXB= 36000) NTHETA= 3055(MAXT= 36000) NGRP= 233(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= 2624(MAXA= 36000) NBOND= 2290(MAXB= 36000) NTHETA= 3271(MAXT= 36000) NGRP= 449(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= 2222(MAXA= 36000) NBOND= 2022(MAXB= 36000) NTHETA= 3137(MAXT= 36000) NGRP= 315(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= 2870(MAXA= 36000) NBOND= 2454(MAXB= 36000) NTHETA= 3353(MAXT= 36000) NGRP= 531(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= 2315(MAXA= 36000) NBOND= 2084(MAXB= 36000) NTHETA= 3168(MAXT= 36000) NGRP= 346(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= 2963(MAXA= 36000) NBOND= 2516(MAXB= 36000) NTHETA= 3384(MAXT= 36000) NGRP= 562(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= 2324(MAXA= 36000) NBOND= 2090(MAXB= 36000) NTHETA= 3171(MAXT= 36000) NGRP= 349(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= 2972(MAXA= 36000) NBOND= 2522(MAXB= 36000) NTHETA= 3387(MAXT= 36000) NGRP= 565(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= 2447(MAXA= 36000) NBOND= 2172(MAXB= 36000) NTHETA= 3212(MAXT= 36000) NGRP= 390(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= 3095(MAXA= 36000) NBOND= 2604(MAXB= 36000) NTHETA= 3428(MAXT= 36000) NGRP= 606(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= 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) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3116(MAXA= 36000) NBOND= 2618(MAXB= 36000) NTHETA= 3435(MAXT= 36000) NGRP= 613(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= 2714(MAXA= 36000) NBOND= 2350(MAXB= 36000) NTHETA= 3301(MAXT= 36000) NGRP= 479(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3362(MAXA= 36000) NBOND= 2782(MAXB= 36000) NTHETA= 3517(MAXT= 36000) NGRP= 695(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2795(MAXA= 36000) NBOND= 2404(MAXB= 36000) NTHETA= 3328(MAXT= 36000) NGRP= 506(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= 3443(MAXA= 36000) NBOND= 2836(MAXB= 36000) NTHETA= 3544(MAXT= 36000) NGRP= 722(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= 2996(MAXA= 36000) NBOND= 2538(MAXB= 36000) NTHETA= 3395(MAXT= 36000) NGRP= 573(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= 3644(MAXA= 36000) NBOND= 2970(MAXB= 36000) NTHETA= 3611(MAXT= 36000) NGRP= 789(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3074(MAXA= 36000) NBOND= 2590(MAXB= 36000) NTHETA= 3421(MAXT= 36000) NGRP= 599(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3722(MAXA= 36000) NBOND= 3022(MAXB= 36000) NTHETA= 3637(MAXT= 36000) NGRP= 815(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3233(MAXA= 36000) NBOND= 2696(MAXB= 36000) NTHETA= 3474(MAXT= 36000) NGRP= 652(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= 3881(MAXA= 36000) NBOND= 3128(MAXB= 36000) NTHETA= 3690(MAXT= 36000) NGRP= 868(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= 3281(MAXA= 36000) NBOND= 2728(MAXB= 36000) NTHETA= 3490(MAXT= 36000) NGRP= 668(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= 3929(MAXA= 36000) NBOND= 3160(MAXB= 36000) NTHETA= 3706(MAXT= 36000) NGRP= 884(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3509(MAXA= 36000) NBOND= 2880(MAXB= 36000) NTHETA= 3566(MAXT= 36000) NGRP= 744(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= 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) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3662(MAXA= 36000) NBOND= 2982(MAXB= 36000) NTHETA= 3617(MAXT= 36000) NGRP= 795(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= 4310(MAXA= 36000) NBOND= 3414(MAXB= 36000) NTHETA= 3833(MAXT= 36000) NGRP= 1011(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= 3662(MAXA= 36000) NBOND= 2982(MAXB= 36000) NTHETA= 3617(MAXT= 36000) NGRP= 795(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= 4310(MAXA= 36000) NBOND= 3414(MAXB= 36000) NTHETA= 3833(MAXT= 36000) NGRP= 1011(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= 3743(MAXA= 36000) NBOND= 3036(MAXB= 36000) NTHETA= 3644(MAXT= 36000) NGRP= 822(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= 4391(MAXA= 36000) NBOND= 3468(MAXB= 36000) NTHETA= 3860(MAXT= 36000) NGRP= 1038(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= 3767(MAXA= 36000) NBOND= 3052(MAXB= 36000) NTHETA= 3652(MAXT= 36000) NGRP= 830(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= 4415(MAXA= 36000) NBOND= 3484(MAXB= 36000) NTHETA= 3868(MAXT= 36000) NGRP= 1046(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= 3863(MAXA= 36000) NBOND= 3116(MAXB= 36000) NTHETA= 3684(MAXT= 36000) NGRP= 862(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= 4511(MAXA= 36000) NBOND= 3548(MAXB= 36000) NTHETA= 3900(MAXT= 36000) NGRP= 1078(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= 4046(MAXA= 36000) NBOND= 3238(MAXB= 36000) NTHETA= 3745(MAXT= 36000) NGRP= 923(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= 4694(MAXA= 36000) NBOND= 3670(MAXB= 36000) NTHETA= 3961(MAXT= 36000) NGRP= 1139(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4100(MAXA= 36000) NBOND= 3274(MAXB= 36000) NTHETA= 3763(MAXT= 36000) NGRP= 941(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= 4748(MAXA= 36000) NBOND= 3706(MAXB= 36000) NTHETA= 3979(MAXT= 36000) NGRP= 1157(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4214(MAXA= 36000) NBOND= 3350(MAXB= 36000) NTHETA= 3801(MAXT= 36000) NGRP= 979(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= 4862(MAXA= 36000) NBOND= 3782(MAXB= 36000) NTHETA= 4017(MAXT= 36000) NGRP= 1195(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= 4379(MAXA= 36000) NBOND= 3460(MAXB= 36000) NTHETA= 3856(MAXT= 36000) NGRP= 1034(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= 5027(MAXA= 36000) NBOND= 3892(MAXB= 36000) NTHETA= 4072(MAXT= 36000) NGRP= 1250(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4553(MAXA= 36000) NBOND= 3576(MAXB= 36000) NTHETA= 3914(MAXT= 36000) NGRP= 1092(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5201(MAXA= 36000) NBOND= 4008(MAXB= 36000) NTHETA= 4130(MAXT= 36000) NGRP= 1308(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4559(MAXA= 36000) NBOND= 3580(MAXB= 36000) NTHETA= 3916(MAXT= 36000) NGRP= 1094(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= 5207(MAXA= 36000) NBOND= 4012(MAXB= 36000) NTHETA= 4132(MAXT= 36000) NGRP= 1310(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= 4718(MAXA= 36000) NBOND= 3686(MAXB= 36000) NTHETA= 3969(MAXT= 36000) NGRP= 1147(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= 5366(MAXA= 36000) NBOND= 4118(MAXB= 36000) NTHETA= 4185(MAXT= 36000) NGRP= 1363(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= 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= 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= 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= 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= 4808(MAXA= 36000) NBOND= 3746(MAXB= 36000) NTHETA= 3999(MAXT= 36000) NGRP= 1177(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= 5456(MAXA= 36000) NBOND= 4178(MAXB= 36000) NTHETA= 4215(MAXT= 36000) NGRP= 1393(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= 4808(MAXA= 36000) NBOND= 3746(MAXB= 36000) NTHETA= 3999(MAXT= 36000) NGRP= 1177(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= 5456(MAXA= 36000) NBOND= 4178(MAXB= 36000) NTHETA= 4215(MAXT= 36000) NGRP= 1393(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= 4808(MAXA= 36000) NBOND= 3746(MAXB= 36000) NTHETA= 3999(MAXT= 36000) NGRP= 1177(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= 5456(MAXA= 36000) NBOND= 4178(MAXB= 36000) NTHETA= 4215(MAXT= 36000) NGRP= 1393(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= 4862(MAXA= 36000) NBOND= 3782(MAXB= 36000) NTHETA= 4017(MAXT= 36000) NGRP= 1195(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= 5510(MAXA= 36000) NBOND= 4214(MAXB= 36000) NTHETA= 4233(MAXT= 36000) NGRP= 1411(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= 4862(MAXA= 36000) NBOND= 3782(MAXB= 36000) NTHETA= 4017(MAXT= 36000) NGRP= 1195(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= 5510(MAXA= 36000) NBOND= 4214(MAXB= 36000) NTHETA= 4233(MAXT= 36000) NGRP= 1411(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= 4862(MAXA= 36000) NBOND= 3782(MAXB= 36000) NTHETA= 4017(MAXT= 36000) NGRP= 1195(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= 5510(MAXA= 36000) NBOND= 4214(MAXB= 36000) NTHETA= 4233(MAXT= 36000) NGRP= 1411(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= 4862(MAXA= 36000) NBOND= 3782(MAXB= 36000) NTHETA= 4017(MAXT= 36000) NGRP= 1195(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= 5510(MAXA= 36000) NBOND= 4214(MAXB= 36000) NTHETA= 4233(MAXT= 36000) NGRP= 1411(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= 4862(MAXA= 36000) NBOND= 3782(MAXB= 36000) NTHETA= 4017(MAXT= 36000) NGRP= 1195(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= 5510(MAXA= 36000) NBOND= 4214(MAXB= 36000) NTHETA= 4233(MAXT= 36000) NGRP= 1411(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= 4862(MAXA= 36000) NBOND= 3782(MAXB= 36000) NTHETA= 4017(MAXT= 36000) NGRP= 1195(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= 5510(MAXA= 36000) NBOND= 4214(MAXB= 36000) NTHETA= 4233(MAXT= 36000) NGRP= 1411(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= 4862(MAXA= 36000) NBOND= 3782(MAXB= 36000) NTHETA= 4017(MAXT= 36000) NGRP= 1195(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= 5510(MAXA= 36000) NBOND= 4214(MAXB= 36000) NTHETA= 4233(MAXT= 36000) NGRP= 1411(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= 4862(MAXA= 36000) NBOND= 3782(MAXB= 36000) NTHETA= 4017(MAXT= 36000) NGRP= 1195(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= 4862(MAXA= 36000) NBOND= 3782(MAXB= 36000) NTHETA= 4017(MAXT= 36000) NGRP= 1195(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 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 2 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 2 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 2 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 3 atoms have been selected out of 4862 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 4862 SELRPN: 3 atoms have been selected out of 4862 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 4862 SELRPN: 3 atoms have been selected out of 4862 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 4862 SELRPN: 3 atoms have been selected out of 4862 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 4862 SELRPN: 3 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 3 atoms have been selected out of 4862 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 4862 SELRPN: 3 atoms have been selected out of 4862 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 4862 SELRPN: 3 atoms have been selected out of 4862 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 4862 SELRPN: 3 atoms have been selected out of 4862 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 4862 SELRPN: 3 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 3 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 3 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 3 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 3 atoms have been selected out of 4862 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 4862 SELRPN: 3 atoms have been selected out of 4862 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 4862 SELRPN: 3 atoms have been selected out of 4862 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 4862 SELRPN: 3 atoms have been selected out of 4862 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 4862 SELRPN: 3 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 3 atoms have been selected out of 4862 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 4862 SELRPN: 3 atoms have been selected out of 4862 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 4862 SELRPN: 3 atoms have been selected out of 4862 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 4862 SELRPN: 3 atoms have been selected out of 4862 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 4862 SELRPN: 3 atoms have been selected out of 4862 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 4862 SELRPN: 3 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 3 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 3 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 3 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 3 atoms have been selected out of 4862 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 4862 SELRPN: 2 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 3 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 3 atoms have been selected out of 4862 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 4862 SELRPN: 2 atoms have been selected out of 4862 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 4862 SELRPN: 3 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 3 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 3 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 3 atoms have been selected out of 4862 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 4862 SELRPN: 3 atoms have been selected out of 4862 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 4862 SELRPN: 3 atoms have been selected out of 4862 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 4862 SELRPN: 3 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 3 atoms have been selected out of 4862 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 4862 SELRPN: 3 atoms have been selected out of 4862 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 4862 SELRPN: 3 atoms have been selected out of 4862 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 4862 SELRPN: 3 atoms have been selected out of 4862 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 4862 SELRPN: 3 atoms have been selected out of 4862 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 4862 SELRPN: 3 atoms have been selected out of 4862 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 4862 SELRPN: 3 atoms have been selected out of 4862 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 4862 SELRPN: 3 atoms have been selected out of 4862 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 4862 SELRPN: 3 atoms have been selected out of 4862 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 4862 SELRPN: 3 atoms have been selected out of 4862 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 4862 SELRPN: 3 atoms have been selected out of 4862 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 4862 SELRPN: 3 atoms have been selected out of 4862 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 4862 SELRPN: 3 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 3 atoms have been selected out of 4862 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 4862 SELRPN: 2 atoms have been selected out of 4862 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 4862 SELRPN: 3 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 3 atoms have been selected out of 4862 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 4862 SELRPN: 3 atoms have been selected out of 4862 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 4862 SELRPN: 3 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 3 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 3 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 3 atoms have been selected out of 4862 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 4862 SELRPN: 3 atoms have been selected out of 4862 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 4862 SELRPN: 3 atoms have been selected out of 4862 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 4862 SELRPN: 3 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 3 atoms have been selected out of 4862 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 4862 SELRPN: 3 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 3 atoms have been selected out of 4862 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 4862 SELRPN: 3 atoms have been selected out of 4862 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 4862 SELRPN: 3 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 3 atoms have been selected out of 4862 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 4862 SELRPN: 3 atoms have been selected out of 4862 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 4862 SELRPN: 3 atoms have been selected out of 4862 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 4862 SELRPN: 3 atoms have been selected out of 4862 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 4862 SELRPN: 3 atoms have been selected out of 4862 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 4862 SELRPN: 3 atoms have been selected out of 4862 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 4862 SELRPN: 3 atoms have been selected out of 4862 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 4862 SELRPN: 3 atoms have been selected out of 4862 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 4862 SELRPN: 3 atoms have been selected out of 4862 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 4862 SELRPN: 3 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 3 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 3 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 3 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 3 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 3 atoms have been selected out of 4862 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 4862 SELRPN: 3 atoms have been selected out of 4862 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 4862 SELRPN: 3 atoms have been selected out of 4862 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 4862 SELRPN: 3 atoms have been selected out of 4862 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 4862 SELRPN: 3 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 3 atoms have been selected out of 4862 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 4862 SELRPN: 3 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 3 atoms have been selected out of 4862 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 4862 SELRPN: 3 atoms have been selected out of 4862 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 4862 SELRPN: 3 atoms have been selected out of 4862 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 4862 SELRPN: 3 atoms have been selected out of 4862 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 4862 SELRPN: 3 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 3 atoms have been selected out of 4862 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 4862 SELRPN: 3 atoms have been selected out of 4862 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 4862 SELRPN: 3 atoms have been selected out of 4862 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 4862 SELRPN: 3 atoms have been selected out of 4862 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 4862 SELRPN: 3 atoms have been selected out of 4862 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 4862 SELRPN: 3 atoms have been selected out of 4862 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 4862 SELRPN: 3 atoms have been selected out of 4862 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 4862 SELRPN: 3 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 3 atoms have been selected out of 4862 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 4862 SELRPN: 3 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 3 atoms have been selected out of 4862 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 4862 SELRPN: 3 atoms have been selected out of 4862 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 4862 SELRPN: 3 atoms have been selected out of 4862 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 4862 SELRPN: 3 atoms have been selected out of 4862 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 4862 SELRPN: 3 atoms have been selected out of 4862 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 4862 SELRPN: 3 atoms have been selected out of 4862 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 4862 SELRPN: 3 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 3 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 2 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 3 atoms have been selected out of 4862 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 4862 SELRPN: 3 atoms have been selected out of 4862 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 4862 SELRPN: 3 atoms have been selected out of 4862 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 4862 SELRPN: 3 atoms have been selected out of 4862 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 4862 SELRPN: 3 atoms have been selected out of 4862 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 4862 SELRPN: 3 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 3 atoms have been selected out of 4862 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 4862 SELRPN: 3 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 3 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 2 atoms have been selected out of 4862 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 4862 SELRPN: 3 atoms have been selected out of 4862 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 4862 SELRPN: 3 atoms have been selected out of 4862 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 4862 SELRPN: 3 atoms have been selected out of 4862 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 4862 SELRPN: 3 atoms have been selected out of 4862 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 4862 SELRPN: 3 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 3 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 3 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 2 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 2 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 2 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 2 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 3 atoms have been selected out of 4862 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 4862 SELRPN: 3 atoms have been selected out of 4862 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 4862 SELRPN: 3 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 3 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 3 atoms have been selected out of 4862 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 4862 SELRPN: 3 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 3 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 3 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 3 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 3 atoms have been selected out of 4862 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 4862 SELRPN: 3 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 3 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 3 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 3 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 3 atoms have been selected out of 4862 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 4862 SELRPN: 3 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 3 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 3 atoms have been selected out of 4862 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 4862 SELRPN: 3 atoms have been selected out of 4862 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 4862 SELRPN: 3 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 2 atoms have been selected out of 4862 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 4862 SELRPN: 2 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 2 atoms have been selected out of 4862 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 4862 SELRPN: 2 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 2 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 2 atoms have been selected out of 4862 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 4862 SELRPN: 3 atoms have been selected out of 4862 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 4862 SELRPN: 3 atoms have been selected out of 4862 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 4862 SELRPN: 2 atoms have been selected out of 4862 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 4862 SELRPN: 2 atoms have been selected out of 4862 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 4862 SELRPN: 2 atoms have been selected out of 4862 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 4862 SELRPN: 2 atoms have been selected out of 4862 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 4862 SELRPN: 3 atoms have been selected out of 4862 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 4862 SELRPN: 2 atoms have been selected out of 4862 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 4862 SELRPN: 2 atoms have been selected out of 4862 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 4862 SELRPN: 2 atoms have been selected out of 4862 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 4862 SELRPN: 3 atoms have been selected out of 4862 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 4862 SELRPN: 3 atoms have been selected out of 4862 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 4862 SELRPN: 3 atoms have been selected out of 4862 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 4862 SELRPN: 2 atoms have been selected out of 4862 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 4862 SELRPN: 2 atoms have been selected out of 4862 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 4862 SELRPN: 6 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 2 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 2 atoms have been selected out of 4862 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 4862 SELRPN: 2 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 3 atoms have been selected out of 4862 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 4862 SELRPN: 2 atoms have been selected out of 4862 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 4862 SELRPN: 6 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 3 atoms have been selected out of 4862 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 4862 SELRPN: 2 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 2 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 2 atoms have been selected out of 4862 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 4862 SELRPN: 2 atoms have been selected out of 4862 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 4862 SELRPN: 2 atoms have been selected out of 4862 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 4862 SELRPN: 6 atoms have been selected out of 4862 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 4862 SELRPN: 2 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 6 atoms have been selected out of 4862 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 4862 SELRPN: 3 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 2 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 3 atoms have been selected out of 4862 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 4862 SELRPN: 6 atoms have been selected out of 4862 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 4862 SELRPN: 3 atoms have been selected out of 4862 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 4862 SELRPN: 3 atoms have been selected out of 4862 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 4862 SELRPN: 2 atoms have been selected out of 4862 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 4862 SELRPN: 2 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 2 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 3 atoms have been selected out of 4862 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 4862 SELRPN: 6 atoms have been selected out of 4862 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 4862 SELRPN: 2 atoms have been selected out of 4862 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 4862 SELRPN: 2 atoms have been selected out of 4862 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 4862 SELRPN: 6 atoms have been selected out of 4862 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 4862 SELRPN: 2 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 2 atoms have been selected out of 4862 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 4862 SELRPN: 2 atoms have been selected out of 4862 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 4862 SELRPN: 2 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 3 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 2 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 2 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 3 atoms have been selected out of 4862 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 4862 SELRPN: 6 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 6 atoms have been selected out of 4862 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 4862 SELRPN: 3 atoms have been selected out of 4862 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 4862 SELRPN: 3 atoms have been selected out of 4862 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 4862 SELRPN: 6 atoms have been selected out of 4862 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 4862 SELRPN: 2 atoms have been selected out of 4862 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 4862 SELRPN: 6 atoms have been selected out of 4862 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 4862 SELRPN: 2 atoms have been selected out of 4862 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 4862 SELRPN: 6 atoms have been selected out of 4862 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 4862 SELRPN: 6 atoms have been selected out of 4862 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 4862 SELRPN: 6 atoms have been selected out of 4862 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 4862 SELRPN: 2 atoms have been selected out of 4862 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 4862 SELRPN: 2 atoms have been selected out of 4862 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 4862 SELRPN: 6 atoms have been selected out of 4862 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 4862 SELRPN: 6 atoms have been selected out of 4862 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 4862 SELRPN: 2 atoms have been selected out of 4862 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 4862 SELRPN: 2 atoms have been selected out of 4862 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 4862 SELRPN: 6 atoms have been selected out of 4862 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 4862 SELRPN: 2 atoms have been selected out of 4862 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 4862 SELRPN: 3 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 2 atoms have been selected out of 4862 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 4862 SELRPN: 6 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 3 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 2 atoms have been selected out of 4862 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 4862 SELRPN: 2 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 6 atoms have been selected out of 4862 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 4862 SELRPN: 3 atoms have been selected out of 4862 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 4862 SELRPN: 3 atoms have been selected out of 4862 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 4862 SELRPN: 2 atoms have been selected out of 4862 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 4862 SELRPN: 2 atoms have been selected out of 4862 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 4862 SELRPN: 2 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 2 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 2 atoms have been selected out of 4862 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 4862 SELRPN: 2 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 2 atoms have been selected out of 4862 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 4862 SELRPN: 2 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 6 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 6 atoms have been selected out of 4862 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 4862 SELRPN: 6 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 2 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 2 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 2 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 2 atoms have been selected out of 4862 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 4862 SELRPN: 3 atoms have been selected out of 4862 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 4862 SELRPN: 6 atoms have been selected out of 4862 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 4862 SELRPN: 3 atoms have been selected out of 4862 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 4862 SELRPN: 3 atoms have been selected out of 4862 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 4862 SELRPN: 2 atoms have been selected out of 4862 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 4862 SELRPN: 6 atoms have been selected out of 4862 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 4862 SELRPN: 6 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 2 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 6 atoms have been selected out of 4862 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 4862 SELRPN: 6 atoms have been selected out of 4862 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 4862 SELRPN: 6 atoms have been selected out of 4862 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 4862 SELRPN: 6 atoms have been selected out of 4862 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 4862 SELRPN: 6 atoms have been selected out of 4862 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 4862 SELRPN: 6 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 2 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 2 atoms have been selected out of 4862 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 4862 SELRPN: 6 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 2 atoms have been selected out of 4862 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 4862 SELRPN: 2 atoms have been selected out of 4862 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 4862 SELRPN: 2 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 3 atoms have been selected out of 4862 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 4862 SELRPN: 2 atoms have been selected out of 4862 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 4862 SELRPN: 6 atoms have been selected out of 4862 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 4862 SELRPN: 6 atoms have been selected out of 4862 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 4862 SELRPN: 6 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 6 atoms have been selected out of 4862 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 4862 SELRPN: 2 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 6 atoms have been selected out of 4862 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 4862 SELRPN: 3 atoms have been selected out of 4862 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 4862 SELRPN: 3 atoms have been selected out of 4862 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 4862 SELRPN: 2 atoms have been selected out of 4862 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 4862 SELRPN: 2 atoms have been selected out of 4862 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 4862 SELRPN: 2 atoms have been selected out of 4862 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 4862 SELRPN: 2 atoms have been selected out of 4862 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 4862 SELRPN: 2 atoms have been selected out of 4862 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 4862 SELRPN: 6 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 6 atoms have been selected out of 4862 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 4862 SELRPN: 3 atoms have been selected out of 4862 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 4862 SELRPN: 3 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 2 atoms have been selected out of 4862 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 4862 SELRPN: 2 atoms have been selected out of 4862 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 4862 SELRPN: 6 atoms have been selected out of 4862 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 4862 SELRPN: 2 atoms have been selected out of 4862 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 4862 SELRPN: 2 atoms have been selected out of 4862 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 4862 SELRPN: 6 atoms have been selected out of 4862 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 4862 SELRPN: 2 atoms have been selected out of 4862 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 4862 SELRPN: 6 atoms have been selected out of 4862 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 4862 SELRPN: 3 atoms have been selected out of 4862 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 4862 SELRPN: 3 atoms have been selected out of 4862 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 4862 SELRPN: 2 atoms have been selected out of 4862 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 4862 SELRPN: 6 atoms have been selected out of 4862 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 4862 SELRPN: 6 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 6 atoms have been selected out of 4862 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 4862 SELRPN: 2 atoms have been selected out of 4862 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 4862 SELRPN: 2 atoms have been selected out of 4862 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 4862 SELRPN: 6 atoms have been selected out of 4862 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 4862 SELRPN: 2 atoms have been selected out of 4862 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 4862 SELRPN: 2 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 2 atoms have been selected out of 4862 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 4862 SELRPN: 2 atoms have been selected out of 4862 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 4862 SELRPN: 2 atoms have been selected out of 4862 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 4862 SELRPN: 2 atoms have been selected out of 4862 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 4862 SELRPN: 2 atoms have been selected out of 4862 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 4862 SELRPN: 2 atoms have been selected out of 4862 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 4862 SELRPN: 2 atoms have been selected out of 4862 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 4862 SELRPN: 2 atoms have been selected out of 4862 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 4862 SELRPN: 6 atoms have been selected out of 4862 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 4862 SELRPN: 6 atoms have been selected out of 4862 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 4862 SELRPN: 2 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 2 atoms have been selected out of 4862 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 4862 SELRPN: 2 atoms have been selected out of 4862 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 4862 SELRPN: 2 atoms have been selected out of 4862 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 4862 SELRPN: 2 atoms have been selected out of 4862 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 4862 SELRPN: 2 atoms have been selected out of 4862 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 4862 SELRPN: 2 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 2 atoms have been selected out of 4862 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 4862 SELRPN: 2 atoms have been selected out of 4862 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 4862 SELRPN: 2 atoms have been selected out of 4862 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 4862 SELRPN: 2 atoms have been selected out of 4862 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 4862 SELRPN: 2 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 2 atoms have been selected out of 4862 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 4862 SELRPN: 2 atoms have been selected out of 4862 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 4862 SELRPN: 2 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 2 atoms have been selected out of 4862 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 4862 SELRPN: 3 atoms have been selected out of 4862 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 4862 SELRPN: 3 atoms have been selected out of 4862 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 4862 SELRPN: 3 atoms have been selected out of 4862 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 4862 SELRPN: 2 atoms have been selected out of 4862 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 4862 SELRPN: 2 atoms have been selected out of 4862 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 4862 SELRPN: 2 atoms have been selected out of 4862 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 4862 SELRPN: 6 atoms have been selected out of 4862 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 4862 SELRPN: 2 atoms have been selected out of 4862 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 4862 SELRPN: 2 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 3 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 2 atoms have been selected out of 4862 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 4862 SELRPN: 6 atoms have been selected out of 4862 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 4862 SELRPN: 6 atoms have been selected out of 4862 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 4862 SELRPN: 6 atoms have been selected out of 4862 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 4862 SELRPN: 6 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 2 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 2 atoms have been selected out of 4862 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 4862 SELRPN: 2 atoms have been selected out of 4862 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 4862 SELRPN: 2 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 2 atoms have been selected out of 4862 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 4862 SELRPN: 2 atoms have been selected out of 4862 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 4862 SELRPN: 6 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 6 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 2 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 2 atoms have been selected out of 4862 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 4862 SELRPN: 6 atoms have been selected out of 4862 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 4862 SELRPN: 6 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 6 atoms have been selected out of 4862 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 4862 SELRPN: 3 atoms have been selected out of 4862 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 4862 SELRPN: 3 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 2 atoms have been selected out of 4862 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 4862 SELRPN: 6 atoms have been selected out of 4862 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 4862 SELRPN: 2 atoms have been selected out of 4862 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 4862 SELRPN: 2 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 2 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 2 atoms have been selected out of 4862 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 4862 SELRPN: 6 atoms have been selected out of 4862 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 4862 SELRPN: 2 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 2 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 2 atoms have been selected out of 4862 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 4862 SELRPN: 2 atoms have been selected out of 4862 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 4862 SELRPN: 2 atoms have been selected out of 4862 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 4862 SELRPN: 6 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 6 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 6 atoms have been selected out of 4862 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 4862 SELRPN: 6 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 6 atoms have been selected out of 4862 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 4862 SELRPN: 6 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 2 atoms have been selected out of 4862 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 4862 SELRPN: 2 atoms have been selected out of 4862 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 4862 SELRPN: 2 atoms have been selected out of 4862 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 4862 SELRPN: 2 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 2 atoms have been selected out of 4862 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 4862 SELRPN: 2 atoms have been selected out of 4862 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 4862 SELRPN: 2 atoms have been selected out of 4862 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 4862 SELRPN: 2 atoms have been selected out of 4862 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 4862 SELRPN: 2 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 2 atoms have been selected out of 4862 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 4862 SELRPN: 2 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 2 atoms have been selected out of 4862 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 4862 SELRPN: 6 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 2 atoms have been selected out of 4862 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 4862 SELRPN: 2 atoms have been selected out of 4862 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 4862 SELRPN: 2 atoms have been selected out of 4862 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 4862 SELRPN: 2 atoms have been selected out of 4862 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 4862 SELRPN: 2 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 2 atoms have been selected out of 4862 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 4862 SELRPN: 2 atoms have been selected out of 4862 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 4862 SELRPN: 2 atoms have been selected out of 4862 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 4862 SELRPN: 2 atoms have been selected out of 4862 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 4862 SELRPN: 2 atoms have been selected out of 4862 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 4862 SELRPN: 2 atoms have been selected out of 4862 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 4862 SELRPN: 2 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 6 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 6 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 2 atoms have been selected out of 4862 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 4862 SELRPN: 2 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 2 atoms have been selected out of 4862 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 4862 SELRPN: 6 atoms have been selected out of 4862 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 4862 SELRPN: 3 atoms have been selected out of 4862 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 4862 SELRPN: 3 atoms have been selected out of 4862 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 4862 SELRPN: 6 atoms have been selected out of 4862 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 4862 SELRPN: 2 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 6 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 2 atoms have been selected out of 4862 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 4862 SELRPN: 2 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 2 atoms have been selected out of 4862 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 4862 SELRPN: 2 atoms have been selected out of 4862 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 4862 SELRPN: 2 atoms have been selected out of 4862 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 4862 SELRPN: 2 atoms have been selected out of 4862 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 4862 SELRPN: 2 atoms have been selected out of 4862 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 4862 SELRPN: 2 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 2 atoms have been selected out of 4862 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 4862 SELRPN: 2 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 2 atoms have been selected out of 4862 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 4862 SELRPN: 2 atoms have been selected out of 4862 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 4862 SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN: 2 atoms have been selected out of 4862 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 4862 SELRPN: 2 atoms have been selected out of 4862 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 4862 SELRPN: 2 atoms have been selected out of 4862 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 4862 SELRPN: 2 atoms have been selected out of 4862 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 4862 SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4862 force-constant= 1 -112 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4862 force-constant= 1 127 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4862 force-constant= 1 -102 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4862 force-constant= 1 131 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 10 and name ca ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4862 force-constant= 1 -118 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 10 and name ca ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4862 force-constant= 1 134 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 4862 force-constant= 1 -137 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 4862 force-constant= 1 144 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 12 and name ca ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 4862 force-constant= 1 -113 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 12 and name ca ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4862 force-constant= 1 129 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 13 and name ca ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4862 force-constant= 1 -107 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 13 and name ca ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4862 force-constant= 1 120 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 15 and name ca ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4862 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 15 and name ca ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4862 force-constant= 1 -25 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4862 force-constant= 1 -90 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4862 force-constant= 1 2 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4862 force-constant= 1 84 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 4862 force-constant= 1 14 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 4862 force-constant= 1 -102 34 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4862 force-constant= 1 146 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4862 force-constant= 1 -139 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 4862 force-constant= 1 155 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 4862 force-constant= 1 -124 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 4862 force-constant= 1 128 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 22 and name ca ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4862 force-constant= 1 139 6 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4862 force-constant= 1 -134 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4862 force-constant= 1 147 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4862 force-constant= 1 -105 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4862 force-constant= 1 137 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 4862 force-constant= 1 -124 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4862 force-constant= 1 145 27 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4862 force-constant= 1 135 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4862 force-constant= 1 -60 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4862 force-constant= 1 -28 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4862 force-constant= 1 -91 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4862 force-constant= 1 4 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4862 force-constant= 1 -74 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4862 force-constant= 1 134 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4862 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 4862 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 4862 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 4862 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4862 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4862 force-constant= 1 -37 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 4862 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 4862 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 4862 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4862 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 4862 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 4862 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 4862 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 4862 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 38 and name ca ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 4862 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 38 and name ca ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4862 force-constant= 1 -46 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4862 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4862 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4862 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4862 force-constant= 1 -29 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4862 force-constant= 1 -84 30 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4862 force-constant= 1 134 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4862 force-constant= 1 -59 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 4862 force-constant= 1 -40 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 4862 force-constant= 1 -75 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 4862 force-constant= 1 -12 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4862 force-constant= 1 -105 26 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4862 force-constant= 1 161 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4862 force-constant= 1 -58 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4862 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4862 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 4862 force-constant= 1 -28 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4862 force-constant= 1 -117 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4862 force-constant= 1 127 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 4862 force-constant= 1 -105 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 4862 force-constant= 1 125 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 58 and name ca ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 4862 force-constant= 1 -110 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 58 and name ca ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 4862 force-constant= 1 136 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4862 force-constant= 1 -122 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4862 force-constant= 1 131 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4862 force-constant= 1 -128 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 4862 force-constant= 1 120 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 4862 force-constant= 1 -118 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 4862 force-constant= 1 140 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 64 and name ca ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 4862 force-constant= 1 -93 27 2 DIHEDRAL>assign SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 64 and name ca ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 4862 force-constant= 1 126 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4862 force-constant= 1 -57 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4862 force-constant= 1 -32 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4862 force-constant= 1 -95 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4862 force-constant= 1 154 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4862 force-constant= 1 -103 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4862 force-constant= 1 162 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4862 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4862 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4862 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4862 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4862 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4862 force-constant= 1 -31 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 4862 force-constant= 1 -92 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 4862 force-constant= 1 -18 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 4862 force-constant= 1 -91 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 4862 force-constant= 1 149 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4862 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 4862 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4862 force-constant= 1 -106 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4862 force-constant= 1 134 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 4862 force-constant= 1 -104 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 4862 force-constant= 1 127 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 87 and name ca ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 4862 force-constant= 1 -110 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 87 and name ca ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 4862 force-constant= 1 129 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 88 and name ca ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 88 and name c ) SELRPN: 1 atoms have been selected out of 4862 force-constant= 1 -109 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 88 and name ca ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 88 and name c ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 89 and name n ) SELRPN: 1 atoms have been selected out of 4862 force-constant= 1 131 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 88 and name c ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 89 and name n ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 89 and name ca ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 89 and name c ) SELRPN: 1 atoms have been selected out of 4862 force-constant= 1 -103 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 89 and name n ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 89 and name ca ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 89 and name c ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 90 and name n ) SELRPN: 1 atoms have been selected out of 4862 force-constant= 1 137 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 89 and name c ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 90 and name n ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 90 and name ca ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 4862 force-constant= 1 -122 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 90 and name n ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 90 and name ca ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 4862 force-constant= 1 135 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4862 force-constant= 1 -117 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4862 force-constant= 1 126 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4862 force-constant= 1 -104 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4862 force-constant= 1 116 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4862 force-constant= 1 -114 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4862 force-constant= 1 125 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4862 force-constant= 1 -82 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4862 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 4862 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 $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 3276 atoms have been selected out of 4862 SELRPN: 3276 atoms have been selected out of 4862 SELRPN: 3276 atoms have been selected out of 4862 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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 4862 SELRPN: 1586 atoms have been selected out of 4862 SELRPN: 1586 atoms have been selected out of 4862 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4862 atoms have been selected out of 4862 SELRPN: 4862 atoms have been selected out of 4862 SELRPN: 4862 atoms have been selected out of 4862 SELRPN: 4862 atoms have been selected out of 4862 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 4862 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 9828 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 12271 exclusions, 4145 interactions(1-4) and 8126 GB exclusions NBONDS: found 471649 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-9000.992 grad(E)=13.643 E(BOND)=106.292 E(ANGL)=172.394 | | E(DIHE)=725.340 E(IMPR)=0.204 E(VDW )=977.458 E(ELEC)=-11013.803 | | E(HARM)=0.000 E(CDIH)=1.046 E(NCS )=0.000 E(NOE )=30.077 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-9088.766 grad(E)=12.323 E(BOND)=111.296 E(ANGL)=179.595 | | E(DIHE)=725.340 E(IMPR)=0.204 E(VDW )=969.005 E(ELEC)=-11105.329 | | E(HARM)=0.000 E(CDIH)=1.046 E(NCS )=0.000 E(NOE )=30.077 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-9206.342 grad(E)=11.939 E(BOND)=192.011 E(ANGL)=292.014 | | E(DIHE)=725.340 E(IMPR)=0.204 E(VDW )=943.888 E(ELEC)=-11390.923 | | E(HARM)=0.000 E(CDIH)=1.046 E(NCS )=0.000 E(NOE )=30.077 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-9362.475 grad(E)=10.866 E(BOND)=309.523 E(ANGL)=220.671 | | E(DIHE)=725.340 E(IMPR)=0.204 E(VDW )=926.039 E(ELEC)=-11575.374 | | E(HARM)=0.000 E(CDIH)=1.046 E(NCS )=0.000 E(NOE )=30.077 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-9427.274 grad(E)=11.192 E(BOND)=521.454 E(ANGL)=179.633 | | E(DIHE)=725.340 E(IMPR)=0.204 E(VDW )=907.263 E(ELEC)=-11792.292 | | E(HARM)=0.000 E(CDIH)=1.046 E(NCS )=0.000 E(NOE )=30.077 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-9642.885 grad(E)=10.820 E(BOND)=559.486 E(ANGL)=182.366 | | E(DIHE)=725.340 E(IMPR)=0.204 E(VDW )=912.043 E(ELEC)=-12053.449 | | E(HARM)=0.000 E(CDIH)=1.046 E(NCS )=0.000 E(NOE )=30.077 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0013 ----------------------- | Etotal =-9783.852 grad(E)=12.515 E(BOND)=847.620 E(ANGL)=202.132 | | E(DIHE)=725.340 E(IMPR)=0.204 E(VDW )=934.418 E(ELEC)=-12524.689 | | E(HARM)=0.000 E(CDIH)=1.046 E(NCS )=0.000 E(NOE )=30.077 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0010 ----------------------- | Etotal =-10135.908 grad(E)=14.968 E(BOND)=719.019 E(ANGL)=261.312 | | E(DIHE)=725.340 E(IMPR)=0.204 E(VDW )=989.395 E(ELEC)=-12862.301 | | E(HARM)=0.000 E(CDIH)=1.046 E(NCS )=0.000 E(NOE )=30.077 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-10136.242 grad(E)=14.724 E(BOND)=718.877 E(ANGL)=253.757 | | E(DIHE)=725.340 E(IMPR)=0.204 E(VDW )=986.947 E(ELEC)=-12852.491 | | E(HARM)=0.000 E(CDIH)=1.046 E(NCS )=0.000 E(NOE )=30.077 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0004 ----------------------- | Etotal =-10504.121 grad(E)=13.151 E(BOND)=697.317 E(ANGL)=247.389 | | E(DIHE)=725.340 E(IMPR)=0.204 E(VDW )=1034.837 E(ELEC)=-13240.331 | | E(HARM)=0.000 E(CDIH)=1.046 E(NCS )=0.000 E(NOE )=30.077 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-10505.289 grad(E)=12.877 E(BOND)=691.653 E(ANGL)=236.046 | | E(DIHE)=725.340 E(IMPR)=0.204 E(VDW )=1031.062 E(ELEC)=-13220.717 | | E(HARM)=0.000 E(CDIH)=1.046 E(NCS )=0.000 E(NOE )=30.077 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0004 ----------------------- | Etotal =-10657.385 grad(E)=11.584 E(BOND)=454.747 E(ANGL)=219.392 | | E(DIHE)=725.340 E(IMPR)=0.204 E(VDW )=1019.942 E(ELEC)=-13108.133 | | E(HARM)=0.000 E(CDIH)=1.046 E(NCS )=0.000 E(NOE )=30.077 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-10664.355 grad(E)=10.910 E(BOND)=484.084 E(ANGL)=201.143 | | E(DIHE)=725.340 E(IMPR)=0.204 E(VDW )=1021.514 E(ELEC)=-13127.764 | | E(HARM)=0.000 E(CDIH)=1.046 E(NCS )=0.000 E(NOE )=30.077 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0003 ----------------------- | Etotal =-10732.354 grad(E)=10.409 E(BOND)=400.196 E(ANGL)=183.698 | | E(DIHE)=725.340 E(IMPR)=0.204 E(VDW )=1019.612 E(ELEC)=-13092.527 | | E(HARM)=0.000 E(CDIH)=1.046 E(NCS )=0.000 E(NOE )=30.077 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-10750.396 grad(E)=10.785 E(BOND)=349.725 E(ANGL)=187.525 | | E(DIHE)=725.340 E(IMPR)=0.204 E(VDW )=1018.440 E(ELEC)=-13062.754 | | E(HARM)=0.000 E(CDIH)=1.046 E(NCS )=0.000 E(NOE )=30.077 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-10805.568 grad(E)=11.161 E(BOND)=285.797 E(ANGL)=263.353 | | E(DIHE)=725.340 E(IMPR)=0.204 E(VDW )=1002.441 E(ELEC)=-13113.826 | | E(HARM)=0.000 E(CDIH)=1.046 E(NCS )=0.000 E(NOE )=30.077 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-10809.553 grad(E)=10.705 E(BOND)=296.055 E(ANGL)=235.605 | | E(DIHE)=725.340 E(IMPR)=0.204 E(VDW )=1005.442 E(ELEC)=-13103.322 | | E(HARM)=0.000 E(CDIH)=1.046 E(NCS )=0.000 E(NOE )=30.077 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-10895.921 grad(E)=10.546 E(BOND)=255.492 E(ANGL)=231.662 | | E(DIHE)=725.340 E(IMPR)=0.204 E(VDW )=998.631 E(ELEC)=-13138.374 | | E(HARM)=0.000 E(CDIH)=1.046 E(NCS )=0.000 E(NOE )=30.077 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 471797 intra-atom interactions --------------- cycle= 19 ------ stepsize= 0.0013 ----------------------- | Etotal =-10988.159 grad(E)=11.582 E(BOND)=257.727 E(ANGL)=231.730 | | E(DIHE)=725.340 E(IMPR)=0.204 E(VDW )=991.676 E(ELEC)=-13225.959 | | E(HARM)=0.000 E(CDIH)=1.046 E(NCS )=0.000 E(NOE )=30.077 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0008 ----------------------- | Etotal =-11202.553 grad(E)=11.839 E(BOND)=373.306 E(ANGL)=211.161 | | E(DIHE)=725.340 E(IMPR)=0.204 E(VDW )=965.526 E(ELEC)=-13509.213 | | E(HARM)=0.000 E(CDIH)=1.046 E(NCS )=0.000 E(NOE )=30.077 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0002 ----------------------- | Etotal =-11210.426 grad(E)=12.460 E(BOND)=420.028 E(ANGL)=225.294 | | E(DIHE)=725.340 E(IMPR)=0.204 E(VDW )=963.206 E(ELEC)=-13575.622 | | E(HARM)=0.000 E(CDIH)=1.046 E(NCS )=0.000 E(NOE )=30.077 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-11278.484 grad(E)=12.388 E(BOND)=763.358 E(ANGL)=236.039 | | E(DIHE)=725.340 E(IMPR)=0.204 E(VDW )=933.389 E(ELEC)=-13967.936 | | E(HARM)=0.000 E(CDIH)=1.046 E(NCS )=0.000 E(NOE )=30.077 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= -0.0002 ----------------------- | Etotal =-11341.863 grad(E)=10.513 E(BOND)=580.910 E(ANGL)=186.669 | | E(DIHE)=725.340 E(IMPR)=0.204 E(VDW )=941.948 E(ELEC)=-13808.057 | | E(HARM)=0.000 E(CDIH)=1.046 E(NCS )=0.000 E(NOE )=30.077 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0003 ----------------------- | Etotal =-11383.689 grad(E)=10.292 E(BOND)=520.385 E(ANGL)=184.157 | | E(DIHE)=725.340 E(IMPR)=0.204 E(VDW )=938.962 E(ELEC)=-13783.860 | | E(HARM)=0.000 E(CDIH)=1.046 E(NCS )=0.000 E(NOE )=30.077 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0006 ----------------------- | Etotal =-11411.862 grad(E)=10.722 E(BOND)=449.899 E(ANGL)=189.701 | | E(DIHE)=725.340 E(IMPR)=0.204 E(VDW )=934.469 E(ELEC)=-13742.598 | | E(HARM)=0.000 E(CDIH)=1.046 E(NCS )=0.000 E(NOE )=30.077 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-11463.103 grad(E)=11.275 E(BOND)=402.148 E(ANGL)=229.892 | | E(DIHE)=725.340 E(IMPR)=0.204 E(VDW )=940.645 E(ELEC)=-13792.455 | | E(HARM)=0.000 E(CDIH)=1.046 E(NCS )=0.000 E(NOE )=30.077 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= -0.0001 ----------------------- | Etotal =-11467.801 grad(E)=10.740 E(BOND)=409.386 E(ANGL)=208.673 | | E(DIHE)=725.340 E(IMPR)=0.204 E(VDW )=938.856 E(ELEC)=-13781.384 | | E(HARM)=0.000 E(CDIH)=1.046 E(NCS )=0.000 E(NOE )=30.077 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0005 ----------------------- | Etotal =-11530.130 grad(E)=10.904 E(BOND)=394.051 E(ANGL)=227.014 | | E(DIHE)=725.340 E(IMPR)=0.204 E(VDW )=955.349 E(ELEC)=-13863.212 | | E(HARM)=0.000 E(CDIH)=1.046 E(NCS )=0.000 E(NOE )=30.077 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-11536.267 grad(E)=11.299 E(BOND)=399.562 E(ANGL)=242.475 | | E(DIHE)=725.340 E(IMPR)=0.204 E(VDW )=965.205 E(ELEC)=-13900.175 | | E(HARM)=0.000 E(CDIH)=1.046 E(NCS )=0.000 E(NOE )=30.077 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0003 ----------------------- | Etotal =-11599.327 grad(E)=10.454 E(BOND)=365.767 E(ANGL)=195.117 | | E(DIHE)=725.340 E(IMPR)=0.204 E(VDW )=978.573 E(ELEC)=-13895.452 | | E(HARM)=0.000 E(CDIH)=1.046 E(NCS )=0.000 E(NOE )=30.077 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-11599.401 grad(E)=10.417 E(BOND)=366.471 E(ANGL)=194.992 | | E(DIHE)=725.340 E(IMPR)=0.204 E(VDW )=978.077 E(ELEC)=-13895.608 | | E(HARM)=0.000 E(CDIH)=1.046 E(NCS )=0.000 E(NOE )=30.077 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0003 ----------------------- | Etotal =-11637.723 grad(E)=10.277 E(BOND)=367.500 E(ANGL)=190.158 | | E(DIHE)=725.340 E(IMPR)=0.204 E(VDW )=982.129 E(ELEC)=-13934.177 | | E(HARM)=0.000 E(CDIH)=1.046 E(NCS )=0.000 E(NOE )=30.077 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0014 ----------------------- | Etotal =-11703.589 grad(E)=11.258 E(BOND)=417.541 E(ANGL)=214.691 | | E(DIHE)=725.340 E(IMPR)=0.204 E(VDW )=1005.535 E(ELEC)=-14098.024 | | E(HARM)=0.000 E(CDIH)=1.046 E(NCS )=0.000 E(NOE )=30.077 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 472332 intra-atom interactions --------------- cycle= 34 ------ stepsize= 0.0006 ----------------------- | Etotal =-11779.093 grad(E)=11.331 E(BOND)=558.843 E(ANGL)=218.703 | | E(DIHE)=725.340 E(IMPR)=0.204 E(VDW )=1030.004 E(ELEC)=-14343.309 | | E(HARM)=0.000 E(CDIH)=1.046 E(NCS )=0.000 E(NOE )=30.077 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= -0.0001 ----------------------- | Etotal =-11786.815 grad(E)=10.769 E(BOND)=514.063 E(ANGL)=205.251 | | E(DIHE)=725.340 E(IMPR)=0.204 E(VDW )=1022.293 E(ELEC)=-14285.088 | | E(HARM)=0.000 E(CDIH)=1.046 E(NCS )=0.000 E(NOE )=30.077 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0005 ----------------------- | Etotal =-11871.781 grad(E)=10.418 E(BOND)=452.975 E(ANGL)=192.054 | | E(DIHE)=725.340 E(IMPR)=0.204 E(VDW )=1033.777 E(ELEC)=-14307.254 | | E(HARM)=0.000 E(CDIH)=1.046 E(NCS )=0.000 E(NOE )=30.077 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0006 ----------------------- | Etotal =-11910.389 grad(E)=11.033 E(BOND)=416.632 E(ANGL)=197.357 | | E(DIHE)=725.340 E(IMPR)=0.204 E(VDW )=1051.602 E(ELEC)=-14332.648 | | E(HARM)=0.000 E(CDIH)=1.046 E(NCS )=0.000 E(NOE )=30.077 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0007 ----------------------- | Etotal =-11873.904 grad(E)=13.432 E(BOND)=481.074 E(ANGL)=305.182 | | E(DIHE)=725.340 E(IMPR)=0.204 E(VDW )=1101.464 E(ELEC)=-14518.291 | | E(HARM)=0.000 E(CDIH)=1.046 E(NCS )=0.000 E(NOE )=30.077 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0003 ----------------------- | Etotal =-11969.831 grad(E)=10.473 E(BOND)=420.262 E(ANGL)=202.099 | | E(DIHE)=725.340 E(IMPR)=0.204 E(VDW )=1072.844 E(ELEC)=-14421.703 | | E(HARM)=0.000 E(CDIH)=1.046 E(NCS )=0.000 E(NOE )=30.077 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0003 ----------------------- | Etotal =-12006.595 grad(E)=10.229 E(BOND)=380.681 E(ANGL)=200.548 | | E(DIHE)=725.340 E(IMPR)=0.204 E(VDW )=1071.479 E(ELEC)=-14415.972 | | E(HARM)=0.000 E(CDIH)=1.046 E(NCS )=0.000 E(NOE )=30.077 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- 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 4862 X-PLOR> vector do (refx=x) (all) SELRPN: 4862 atoms have been selected out of 4862 X-PLOR> vector do (refy=y) (all) SELRPN: 4862 atoms have been selected out of 4862 X-PLOR> vector do (refz=z) (all) SELRPN: 4862 atoms have been selected out of 4862 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 4862 atoms have been selected out of 4862 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 1871 atoms have been selected out of 4862 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 4862 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 4862 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 4862 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 4862 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 4862 atoms have been selected out of 4862 SELRPN: 4862 atoms have been selected out of 4862 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 4862 SELRPN: 0 atoms have been selected out of 4862 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 14586 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 12271 exclusions, 4145 interactions(1-4) and 8126 GB exclusions NBONDS: found 472528 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 =-12006.595 grad(E)=10.229 E(BOND)=380.681 E(ANGL)=200.548 | | E(DIHE)=725.340 E(IMPR)=0.204 E(VDW )=1071.479 E(ELEC)=-14415.972 | | E(HARM)=0.000 E(CDIH)=1.046 E(NCS )=0.000 E(NOE )=30.077 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-12016.677 grad(E)=9.936 E(BOND)=374.473 E(ANGL)=199.058 | | E(DIHE)=725.277 E(IMPR)=0.205 E(VDW )=1069.830 E(ELEC)=-14416.533 | | E(HARM)=0.001 E(CDIH)=1.021 E(NCS )=0.000 E(NOE )=29.992 | | 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= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-12082.211 grad(E)=7.361 E(BOND)=330.249 E(ANGL)=186.829 | | E(DIHE)=724.711 E(IMPR)=12.216 E(VDW )=1055.252 E(ELEC)=-14421.586 | | E(HARM)=0.059 E(CDIH)=0.826 E(NCS )=0.000 E(NOE )=29.233 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0006 ----------------------- | Etotal =-11470.628 grad(E)=25.253 E(BOND)=1031.175 E(ANGL)=181.613 | | E(DIHE)=719.120 E(IMPR)=107.152 E(VDW )=932.285 E(ELEC)=-14471.871 | | E(HARM)=5.880 E(CDIH)=1.722 E(NCS )=0.000 E(NOE )=22.296 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0001 ----------------------- | Etotal =-12167.853 grad(E)=5.240 E(BOND)=309.632 E(ANGL)=166.074 | | E(DIHE)=723.353 E(IMPR)=16.098 E(VDW )=1022.052 E(ELEC)=-14433.718 | | E(HARM)=0.589 E(CDIH)=0.611 E(NCS )=0.000 E(NOE )=27.458 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0002 ----------------------- | Etotal =-12246.229 grad(E)=4.177 E(BOND)=298.777 E(ANGL)=155.637 | | E(DIHE)=722.277 E(IMPR)=15.118 E(VDW )=988.405 E(ELEC)=-14453.029 | | E(HARM)=1.004 E(CDIH)=0.569 E(NCS )=0.000 E(NOE )=25.014 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0006 ----------------------- | Etotal =-12298.892 grad(E)=7.242 E(BOND)=353.327 E(ANGL)=148.181 | | E(DIHE)=719.270 E(IMPR)=59.576 E(VDW )=905.392 E(ELEC)=-14508.450 | | E(HARM)=3.959 E(CDIH)=1.113 E(NCS )=0.000 E(NOE )=18.739 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0005 ----------------------- | Etotal =-12429.607 grad(E)=6.234 E(BOND)=368.354 E(ANGL)=154.404 | | E(DIHE)=714.727 E(IMPR)=91.273 E(VDW )=815.854 E(ELEC)=-14601.015 | | E(HARM)=12.405 E(CDIH)=3.388 E(NCS )=0.000 E(NOE )=11.003 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-12429.606 grad(E)=6.396 E(BOND)=371.874 E(ANGL)=155.915 | | E(DIHE)=714.591 E(IMPR)=91.371 E(VDW )=813.486 E(ELEC)=-14603.955 | | E(HARM)=12.778 E(CDIH)=3.528 E(NCS )=0.000 E(NOE )=10.805 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0005 ----------------------- | Etotal =-12553.792 grad(E)=5.078 E(BOND)=336.772 E(ANGL)=166.980 | | E(DIHE)=711.393 E(IMPR)=76.445 E(VDW )=775.447 E(ELEC)=-14653.876 | | E(HARM)=19.809 E(CDIH)=4.742 E(NCS )=0.000 E(NOE )=8.498 | | 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= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-12554.173 grad(E)=5.304 E(BOND)=340.414 E(ANGL)=168.382 | | E(DIHE)=711.207 E(IMPR)=75.825 E(VDW )=773.338 E(ELEC)=-14656.959 | | E(HARM)=20.339 E(CDIH)=4.905 E(NCS )=0.000 E(NOE )=8.377 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 472564 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 12 ------ stepsize= 0.0005 ----------------------- | Etotal =-12638.260 grad(E)=5.363 E(BOND)=335.623 E(ANGL)=176.229 | | E(DIHE)=707.534 E(IMPR)=68.706 E(VDW )=738.986 E(ELEC)=-14704.779 | | E(HARM)=28.665 E(CDIH)=3.332 E(NCS )=0.000 E(NOE )=7.443 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-12640.415 grad(E)=4.569 E(BOND)=325.235 E(ANGL)=173.536 | | E(DIHE)=708.024 E(IMPR)=69.347 E(VDW )=743.359 E(ELEC)=-14698.270 | | E(HARM)=27.371 E(CDIH)=3.439 E(NCS )=0.000 E(NOE )=7.545 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0004 ----------------------- | Etotal =-12723.823 grad(E)=3.402 E(BOND)=309.900 E(ANGL)=183.589 | | E(DIHE)=705.657 E(IMPR)=62.251 E(VDW )=719.661 E(ELEC)=-14750.717 | | E(HARM)=36.678 E(CDIH)=2.275 E(NCS )=0.000 E(NOE )=6.883 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-12731.167 grad(E)=4.421 E(BOND)=321.994 E(ANGL)=191.849 | | E(DIHE)=704.733 E(IMPR)=60.858 E(VDW )=711.206 E(ELEC)=-14771.692 | | E(HARM)=41.078 E(CDIH)=2.110 E(NCS )=0.000 E(NOE )=6.697 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-12812.983 grad(E)=4.274 E(BOND)=320.966 E(ANGL)=203.844 | | E(DIHE)=702.056 E(IMPR)=64.652 E(VDW )=683.587 E(ELEC)=-14853.454 | | E(HARM)=58.314 E(CDIH)=1.152 E(NCS )=0.000 E(NOE )=5.900 | | 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= 17 ------ stepsize= 0.0000 ----------------------- | Etotal =-12813.006 grad(E)=4.206 E(BOND)=320.000 E(ANGL)=203.415 | | E(DIHE)=702.099 E(IMPR)=64.542 E(VDW )=683.988 E(ELEC)=-14852.108 | | E(HARM)=57.991 E(CDIH)=1.157 E(NCS )=0.000 E(NOE )=5.910 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0006 ----------------------- | Etotal =-12884.045 grad(E)=3.948 E(BOND)=323.472 E(ANGL)=207.911 | | E(DIHE)=699.708 E(IMPR)=67.002 E(VDW )=660.980 E(ELEC)=-14923.397 | | E(HARM)=73.783 E(CDIH)=0.883 E(NCS )=0.000 E(NOE )=5.612 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0000 ----------------------- | Etotal =-12884.189 grad(E)=3.773 E(BOND)=320.876 E(ANGL)=207.214 | | E(DIHE)=699.808 E(IMPR)=66.854 E(VDW )=661.869 E(ELEC)=-14920.327 | | E(HARM)=73.027 E(CDIH)=0.870 E(NCS )=0.000 E(NOE )=5.620 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0006 ----------------------- | Etotal =-12949.786 grad(E)=3.253 E(BOND)=316.843 E(ANGL)=207.065 | | E(DIHE)=698.549 E(IMPR)=69.320 E(VDW )=653.037 E(ELEC)=-14988.705 | | E(HARM)=86.829 E(CDIH)=1.554 E(NCS )=0.000 E(NOE )=5.721 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0001 ----------------------- | Etotal =-12951.114 grad(E)=3.749 E(BOND)=323.000 E(ANGL)=208.880 | | E(DIHE)=698.369 E(IMPR)=69.791 E(VDW )=651.891 E(ELEC)=-14999.892 | | E(HARM)=89.334 E(CDIH)=1.754 E(NCS )=0.000 E(NOE )=5.757 | | 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= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-13006.885 grad(E)=4.178 E(BOND)=326.973 E(ANGL)=205.215 | | E(DIHE)=697.806 E(IMPR)=72.369 E(VDW )=647.068 E(ELEC)=-15073.404 | | E(HARM)=107.488 E(CDIH)=3.117 E(NCS )=0.000 E(NOE )=6.482 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= -0.0001 ----------------------- | Etotal =-13008.330 grad(E)=3.559 E(BOND)=319.706 E(ANGL)=204.071 | | E(DIHE)=697.860 E(IMPR)=71.946 E(VDW )=647.460 E(ELEC)=-15063.347 | | E(HARM)=104.761 E(CDIH)=2.855 E(NCS )=0.000 E(NOE )=6.358 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0006 ----------------------- | Etotal =-13062.653 grad(E)=3.344 E(BOND)=320.396 E(ANGL)=191.824 | | E(DIHE)=697.158 E(IMPR)=71.331 E(VDW )=646.777 E(ELEC)=-15117.740 | | E(HARM)=117.507 E(CDIH)=2.751 E(NCS )=0.000 E(NOE )=7.343 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-13062.885 grad(E)=3.562 E(BOND)=323.008 E(ANGL)=191.659 | | E(DIHE)=697.116 E(IMPR)=71.336 E(VDW )=646.828 E(ELEC)=-15121.530 | | E(HARM)=118.489 E(CDIH)=2.785 E(NCS )=0.000 E(NOE )=7.426 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-13118.240 grad(E)=3.509 E(BOND)=324.517 E(ANGL)=187.842 | | E(DIHE)=696.508 E(IMPR)=71.677 E(VDW )=652.914 E(ELEC)=-15197.219 | | E(HARM)=134.429 E(CDIH)=2.474 E(NCS )=0.000 E(NOE )=8.619 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-13118.245 grad(E)=3.541 E(BOND)=324.892 E(ANGL)=187.910 | | E(DIHE)=696.503 E(IMPR)=71.685 E(VDW )=652.984 E(ELEC)=-15197.914 | | E(HARM)=134.589 E(CDIH)=2.474 E(NCS )=0.000 E(NOE )=8.632 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0006 ----------------------- | Etotal =-13170.530 grad(E)=3.454 E(BOND)=325.579 E(ANGL)=180.307 | | E(DIHE)=695.855 E(IMPR)=70.199 E(VDW )=656.617 E(ELEC)=-15262.128 | | E(HARM)=152.005 E(CDIH)=1.738 E(NCS )=0.000 E(NOE )=9.298 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0000 ----------------------- | Etotal =-13170.598 grad(E)=3.333 E(BOND)=324.181 E(ANGL)=180.203 | | E(DIHE)=695.876 E(IMPR)=70.229 E(VDW )=656.439 E(ELEC)=-15259.891 | | E(HARM)=151.344 E(CDIH)=1.750 E(NCS )=0.000 E(NOE )=9.270 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 472796 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 30 ------ stepsize= 0.0006 ----------------------- | Etotal =-13214.263 grad(E)=3.366 E(BOND)=326.424 E(ANGL)=176.909 | | E(DIHE)=694.087 E(IMPR)=67.882 E(VDW )=658.874 E(ELEC)=-15313.284 | | E(HARM)=164.519 E(CDIH)=1.073 E(NCS )=0.000 E(NOE )=9.253 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-13214.341 grad(E)=3.232 E(BOND)=324.940 E(ANGL)=176.723 | | E(DIHE)=694.157 E(IMPR)=67.957 E(VDW )=658.727 E(ELEC)=-15311.120 | | E(HARM)=163.939 E(CDIH)=1.088 E(NCS )=0.000 E(NOE )=9.247 | | 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= 32 ------ stepsize= 0.0005 ----------------------- | Etotal =-13259.101 grad(E)=3.032 E(BOND)=322.628 E(ANGL)=177.878 | | E(DIHE)=693.327 E(IMPR)=66.887 E(VDW )=665.326 E(ELEC)=-15370.598 | | E(HARM)=175.799 E(CDIH)=0.933 E(NCS )=0.000 E(NOE )=8.719 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0000 ----------------------- | Etotal =-13259.319 grad(E)=3.250 E(BOND)=324.820 E(ANGL)=178.516 | | E(DIHE)=693.268 E(IMPR)=66.843 E(VDW )=665.898 E(ELEC)=-15375.066 | | E(HARM)=176.769 E(CDIH)=0.945 E(NCS )=0.000 E(NOE )=8.689 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0006 ----------------------- | Etotal =-13301.662 grad(E)=3.196 E(BOND)=318.278 E(ANGL)=176.845 | | E(DIHE)=692.983 E(IMPR)=64.810 E(VDW )=672.281 E(ELEC)=-15424.541 | | E(HARM)=188.499 E(CDIH)=1.080 E(NCS )=0.000 E(NOE )=8.103 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0000 ----------------------- | Etotal =-13301.764 grad(E)=3.047 E(BOND)=317.104 E(ANGL)=176.475 | | E(DIHE)=692.992 E(IMPR)=64.888 E(VDW )=671.928 E(ELEC)=-15422.228 | | E(HARM)=187.896 E(CDIH)=1.056 E(NCS )=0.000 E(NOE )=8.125 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-13338.580 grad(E)=2.853 E(BOND)=319.510 E(ANGL)=180.312 | | E(DIHE)=691.030 E(IMPR)=62.640 E(VDW )=674.164 E(ELEC)=-15471.884 | | E(HARM)=196.625 E(CDIH)=1.373 E(NCS )=0.000 E(NOE )=7.648 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0000 ----------------------- | Etotal =-13338.588 grad(E)=2.892 E(BOND)=319.940 E(ANGL)=180.469 | | E(DIHE)=691.002 E(IMPR)=62.610 E(VDW )=674.211 E(ELEC)=-15472.611 | | E(HARM)=196.768 E(CDIH)=1.381 E(NCS )=0.000 E(NOE )=7.643 | | 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= 38 ------ stepsize= 0.0006 ----------------------- | Etotal =-13374.443 grad(E)=2.790 E(BOND)=327.063 E(ANGL)=184.648 | | E(DIHE)=689.809 E(IMPR)=60.914 E(VDW )=678.708 E(ELEC)=-15529.403 | | E(HARM)=205.294 E(CDIH)=0.995 E(NCS )=0.000 E(NOE )=7.530 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0000 ----------------------- | Etotal =-13374.487 grad(E)=2.889 E(BOND)=328.256 E(ANGL)=185.049 | | E(DIHE)=689.767 E(IMPR)=60.860 E(VDW )=678.899 E(ELEC)=-15531.471 | | E(HARM)=205.635 E(CDIH)=0.987 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= 40 ------ stepsize= 0.0006 ----------------------- | Etotal =-13411.366 grad(E)=2.874 E(BOND)=327.120 E(ANGL)=183.166 | | E(DIHE)=689.022 E(IMPR)=59.039 E(VDW )=684.595 E(ELEC)=-15577.415 | | E(HARM)=214.425 E(CDIH)=1.027 E(NCS )=0.000 E(NOE )=7.655 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4862 atoms have been selected out of 4862 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4862 atoms have been selected out of 4862 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4862 atoms have been selected out of 4862 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 14586 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-13625.792 grad(E)=2.992 E(BOND)=327.120 E(ANGL)=183.166 | | E(DIHE)=689.022 E(IMPR)=59.039 E(VDW )=684.595 E(ELEC)=-15577.415 | | E(HARM)=0.000 E(CDIH)=1.027 E(NCS )=0.000 E(NOE )=7.655 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-13634.613 grad(E)=2.346 E(BOND)=322.256 E(ANGL)=182.097 | | E(DIHE)=688.817 E(IMPR)=59.423 E(VDW )=684.106 E(ELEC)=-15579.945 | | E(HARM)=0.005 E(CDIH)=0.992 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= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-13646.994 grad(E)=2.226 E(BOND)=320.474 E(ANGL)=180.631 | | E(DIHE)=688.159 E(IMPR)=60.680 E(VDW )=682.584 E(ELEC)=-15588.156 | | E(HARM)=0.097 E(CDIH)=0.951 E(NCS )=0.000 E(NOE )=7.585 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-13665.127 grad(E)=1.654 E(BOND)=314.212 E(ANGL)=175.552 | | E(DIHE)=688.026 E(IMPR)=61.906 E(VDW )=681.315 E(ELEC)=-15594.866 | | E(HARM)=0.249 E(CDIH)=0.987 E(NCS )=0.000 E(NOE )=7.493 | | 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= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-13672.789 grad(E)=2.456 E(BOND)=317.599 E(ANGL)=172.025 | | E(DIHE)=687.884 E(IMPR)=63.453 E(VDW )=680.015 E(ELEC)=-15602.907 | | E(HARM)=0.615 E(CDIH)=1.116 E(NCS )=0.000 E(NOE )=7.412 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-13701.535 grad(E)=2.520 E(BOND)=315.781 E(ANGL)=169.256 | | E(DIHE)=687.574 E(IMPR)=66.869 E(VDW )=677.594 E(ELEC)=-15629.022 | | E(HARM)=1.881 E(CDIH)=1.155 E(NCS )=0.000 E(NOE )=7.377 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-13701.899 grad(E)=2.819 E(BOND)=317.838 E(ANGL)=169.644 | | E(DIHE)=687.540 E(IMPR)=67.339 E(VDW )=677.379 E(ELEC)=-15632.313 | | E(HARM)=2.107 E(CDIH)=1.184 E(NCS )=0.000 E(NOE )=7.382 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0005 ----------------------- | Etotal =-13734.957 grad(E)=2.265 E(BOND)=323.061 E(ANGL)=179.231 | | E(DIHE)=685.608 E(IMPR)=71.722 E(VDW )=672.311 E(ELEC)=-15680.277 | | E(HARM)=4.847 E(CDIH)=1.269 E(NCS )=0.000 E(NOE )=7.271 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0001 ----------------------- | Etotal =-13735.590 grad(E)=2.585 E(BOND)=326.780 E(ANGL)=182.012 | | E(DIHE)=685.310 E(IMPR)=72.506 E(VDW )=671.693 E(ELEC)=-15687.907 | | E(HARM)=5.417 E(CDIH)=1.331 E(NCS )=0.000 E(NOE )=7.267 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0006 ----------------------- | Etotal =-13762.982 grad(E)=2.302 E(BOND)=324.255 E(ANGL)=193.962 | | E(DIHE)=684.139 E(IMPR)=76.850 E(VDW )=669.313 E(ELEC)=-15729.178 | | E(HARM)=9.702 E(CDIH)=0.854 E(NCS )=0.000 E(NOE )=7.121 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-13763.004 grad(E)=2.237 E(BOND)=323.762 E(ANGL)=193.490 | | E(DIHE)=684.170 E(IMPR)=76.717 E(VDW )=669.354 E(ELEC)=-15728.042 | | E(HARM)=9.562 E(CDIH)=0.860 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= 12 ------ stepsize= 0.0006 ----------------------- | Etotal =-13783.222 grad(E)=2.232 E(BOND)=323.128 E(ANGL)=202.902 | | E(DIHE)=683.396 E(IMPR)=79.392 E(VDW )=671.059 E(ELEC)=-15764.620 | | E(HARM)=13.650 E(CDIH)=0.920 E(NCS )=0.000 E(NOE )=6.950 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =-13783.225 grad(E)=2.207 E(BOND)=322.952 E(ANGL)=202.757 | | E(DIHE)=683.405 E(IMPR)=79.359 E(VDW )=671.034 E(ELEC)=-15764.198 | | E(HARM)=13.597 E(CDIH)=0.918 E(NCS )=0.000 E(NOE )=6.952 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0006 ----------------------- | Etotal =-13804.298 grad(E)=2.141 E(BOND)=324.110 E(ANGL)=213.492 | | E(DIHE)=682.243 E(IMPR)=81.318 E(VDW )=673.639 E(ELEC)=-15805.072 | | E(HARM)=18.471 E(CDIH)=0.815 E(NCS )=0.000 E(NOE )=6.687 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0000 ----------------------- | Etotal =-13804.430 grad(E)=2.314 E(BOND)=325.465 E(ANGL)=214.724 | | E(DIHE)=682.144 E(IMPR)=81.496 E(VDW )=673.901 E(ELEC)=-15808.593 | | E(HARM)=18.941 E(CDIH)=0.822 E(NCS )=0.000 E(NOE )=6.670 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-13831.165 grad(E)=2.202 E(BOND)=325.705 E(ANGL)=221.252 | | E(DIHE)=681.158 E(IMPR)=82.035 E(VDW )=677.310 E(ELEC)=-15851.592 | | E(HARM)=25.448 E(CDIH)=1.209 E(NCS )=0.000 E(NOE )=6.310 | | 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= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-13833.109 grad(E)=2.851 E(BOND)=331.129 E(ANGL)=225.064 | | E(DIHE)=680.813 E(IMPR)=82.277 E(VDW )=678.714 E(ELEC)=-15866.822 | | E(HARM)=28.080 E(CDIH)=1.426 E(NCS )=0.000 E(NOE )=6.210 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 473200 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-13868.998 grad(E)=2.495 E(BOND)=332.918 E(ANGL)=234.351 | | E(DIHE)=679.877 E(IMPR)=82.745 E(VDW )=685.764 E(ELEC)=-15932.112 | | E(HARM)=39.329 E(CDIH)=1.986 E(NCS )=0.000 E(NOE )=6.144 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0002 ----------------------- | Etotal =-13871.331 grad(E)=3.171 E(BOND)=340.360 E(ANGL)=239.224 | | E(DIHE)=679.561 E(IMPR)=82.971 E(VDW )=688.395 E(ELEC)=-15953.854 | | E(HARM)=43.617 E(CDIH)=2.241 E(NCS )=0.000 E(NOE )=6.153 | | 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= 20 ------ stepsize= 0.0005 ----------------------- | Etotal =-13917.206 grad(E)=2.779 E(BOND)=343.118 E(ANGL)=250.387 | | E(DIHE)=677.779 E(IMPR)=83.336 E(VDW )=700.191 E(ELEC)=-16043.985 | | E(HARM)=63.293 E(CDIH)=2.152 E(NCS )=0.000 E(NOE )=6.522 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0001 ----------------------- | Etotal =-13919.021 grad(E)=3.344 E(BOND)=350.605 E(ANGL)=254.751 | | E(DIHE)=677.330 E(IMPR)=83.506 E(VDW )=703.428 E(ELEC)=-16066.307 | | E(HARM)=68.830 E(CDIH)=2.191 E(NCS )=0.000 E(NOE )=6.644 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-13966.095 grad(E)=3.358 E(BOND)=356.007 E(ANGL)=253.337 | | E(DIHE)=674.773 E(IMPR)=83.988 E(VDW )=722.102 E(ELEC)=-16164.493 | | E(HARM)=99.361 E(CDIH)=1.356 E(NCS )=0.000 E(NOE )=7.473 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0000 ----------------------- | Etotal =-13966.105 grad(E)=3.311 E(BOND)=355.394 E(ANGL)=253.260 | | E(DIHE)=674.812 E(IMPR)=83.976 E(VDW )=721.806 E(ELEC)=-16163.035 | | E(HARM)=98.863 E(CDIH)=1.361 E(NCS )=0.000 E(NOE )=7.458 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0006 ----------------------- | Etotal =-14013.191 grad(E)=3.238 E(BOND)=356.377 E(ANGL)=244.422 | | E(DIHE)=672.646 E(IMPR)=84.548 E(VDW )=743.540 E(ELEC)=-16255.584 | | E(HARM)=131.622 E(CDIH)=0.885 E(NCS )=0.000 E(NOE )=8.353 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-14013.210 grad(E)=3.302 E(BOND)=357.120 E(ANGL)=244.377 | | E(DIHE)=672.600 E(IMPR)=84.568 E(VDW )=744.019 E(ELEC)=-16257.524 | | E(HARM)=132.366 E(CDIH)=0.888 E(NCS )=0.000 E(NOE )=8.375 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-14059.406 grad(E)=3.264 E(BOND)=355.731 E(ANGL)=240.330 | | E(DIHE)=669.628 E(IMPR)=84.690 E(VDW )=764.767 E(ELEC)=-16353.933 | | E(HARM)=169.109 E(CDIH)=1.278 E(NCS )=0.000 E(NOE )=8.994 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-14059.409 grad(E)=3.239 E(BOND)=355.489 E(ANGL)=240.291 | | E(DIHE)=669.650 E(IMPR)=84.685 E(VDW )=764.595 E(ELEC)=-16353.177 | | E(HARM)=168.800 E(CDIH)=1.270 E(NCS )=0.000 E(NOE )=8.987 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 473764 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 28 ------ stepsize= 0.0006 ----------------------- | Etotal =-14095.291 grad(E)=3.126 E(BOND)=351.565 E(ANGL)=236.484 | | E(DIHE)=666.433 E(IMPR)=86.767 E(VDW )=781.257 E(ELEC)=-16434.216 | | E(HARM)=206.117 E(CDIH)=1.247 E(NCS )=0.000 E(NOE )=9.056 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= -0.0001 ----------------------- | Etotal =-14096.587 grad(E)=2.585 E(BOND)=347.149 E(ANGL)=235.755 | | E(DIHE)=666.918 E(IMPR)=86.366 E(VDW )=778.455 E(ELEC)=-16421.350 | | E(HARM)=199.876 E(CDIH)=1.222 E(NCS )=0.000 E(NOE )=9.022 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0005 ----------------------- | Etotal =-14121.217 grad(E)=2.180 E(BOND)=344.262 E(ANGL)=234.373 | | E(DIHE)=665.644 E(IMPR)=86.866 E(VDW )=786.758 E(ELEC)=-16468.940 | | E(HARM)=219.668 E(CDIH)=1.247 E(NCS )=0.000 E(NOE )=8.905 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-14121.316 grad(E)=2.315 E(BOND)=345.282 E(ANGL)=234.512 | | E(DIHE)=665.563 E(IMPR)=86.912 E(VDW )=787.348 E(ELEC)=-16472.161 | | E(HARM)=221.059 E(CDIH)=1.268 E(NCS )=0.000 E(NOE )=8.901 | | 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= 32 ------ stepsize= 0.0005 ----------------------- | Etotal =-14144.544 grad(E)=2.113 E(BOND)=345.830 E(ANGL)=236.583 | | E(DIHE)=663.887 E(IMPR)=87.688 E(VDW )=792.713 E(ELEC)=-16518.674 | | E(HARM)=237.714 E(CDIH)=0.904 E(NCS )=0.000 E(NOE )=8.812 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0001 ----------------------- | Etotal =-14145.396 grad(E)=2.518 E(BOND)=349.271 E(ANGL)=237.868 | | E(DIHE)=663.516 E(IMPR)=87.921 E(VDW )=794.058 E(ELEC)=-16529.494 | | E(HARM)=241.750 E(CDIH)=0.904 E(NCS )=0.000 E(NOE )=8.808 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0006 ----------------------- | Etotal =-14173.009 grad(E)=2.183 E(BOND)=343.756 E(ANGL)=236.478 | | E(DIHE)=661.408 E(IMPR)=87.979 E(VDW )=802.404 E(ELEC)=-16578.199 | | E(HARM)=262.720 E(CDIH)=1.534 E(NCS )=0.000 E(NOE )=8.911 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0001 ----------------------- | Etotal =-14173.582 grad(E)=2.477 E(BOND)=345.367 E(ANGL)=237.300 | | E(DIHE)=661.074 E(IMPR)=88.058 E(VDW )=803.923 E(ELEC)=-16586.372 | | E(HARM)=266.417 E(CDIH)=1.703 E(NCS )=0.000 E(NOE )=8.950 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-14188.074 grad(E)=3.022 E(BOND)=350.968 E(ANGL)=242.643 | | E(DIHE)=659.246 E(IMPR)=88.932 E(VDW )=815.157 E(ELEC)=-16645.714 | | E(HARM)=289.846 E(CDIH)=1.708 E(NCS )=0.000 E(NOE )=9.140 | | 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= 37 ------ stepsize= -0.0002 ----------------------- | Etotal =-14191.840 grad(E)=2.040 E(BOND)=343.052 E(ANGL)=239.479 | | E(DIHE)=659.793 E(IMPR)=88.566 E(VDW )=811.469 E(ELEC)=-16627.142 | | E(HARM)=282.265 E(CDIH)=1.622 E(NCS )=0.000 E(NOE )=9.056 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0004 ----------------------- | Etotal =-14206.356 grad(E)=1.748 E(BOND)=345.410 E(ANGL)=241.234 | | E(DIHE)=658.541 E(IMPR)=88.489 E(VDW )=813.592 E(ELEC)=-16655.514 | | E(HARM)=291.473 E(CDIH)=1.367 E(NCS )=0.000 E(NOE )=9.053 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0002 ----------------------- | Etotal =-14207.569 grad(E)=2.154 E(BOND)=349.676 E(ANGL)=242.583 | | E(DIHE)=658.073 E(IMPR)=88.507 E(VDW )=814.501 E(ELEC)=-16666.474 | | E(HARM)=295.150 E(CDIH)=1.350 E(NCS )=0.000 E(NOE )=9.066 | | 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= 40 ------ stepsize= 0.0006 ----------------------- | Etotal =-14224.375 grad(E)=2.110 E(BOND)=355.710 E(ANGL)=242.384 | | E(DIHE)=656.297 E(IMPR)=88.734 E(VDW )=815.033 E(ELEC)=-16700.711 | | E(HARM)=307.869 E(CDIH)=1.403 E(NCS )=0.000 E(NOE )=8.905 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4862 atoms have been selected out of 4862 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4862 atoms have been selected out of 4862 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4862 atoms have been selected out of 4862 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 4862 atoms have been selected out of 4862 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 4862 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 4862 atoms have been selected out of 4862 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 4862 atoms have been selected out of 4862 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1871 atoms have been selected out of 4862 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4862 atoms have been selected out of 4862 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4862 atoms have been selected out of 4862 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4862 atoms have been selected out of 4862 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= 14586 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.03862 13.46731 16.44664 velocity [A/ps] : 0.00470 -0.01270 -0.00969 ang. mom. [amu A/ps] : 30948.53822 23837.15034 56072.71268 kin. ener. [Kcal/mol] : 0.08056 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.03862 13.46731 16.44664 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)=-13091.749 E(kin)=1440.495 temperature=99.395 | | Etotal =-14532.244 grad(E)=2.126 E(BOND)=355.710 E(ANGL)=242.384 | | E(DIHE)=656.297 E(IMPR)=88.734 E(VDW )=815.033 E(ELEC)=-16700.711 | | E(HARM)=0.000 E(CDIH)=1.403 E(NCS )=0.000 E(NOE )=8.905 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 474309 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474677 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-11768.045 E(kin)=1268.866 temperature=87.553 | | Etotal =-13036.911 grad(E)=16.514 E(BOND)=766.621 E(ANGL)=556.802 | | E(DIHE)=652.093 E(IMPR)=98.400 E(VDW )=779.532 E(ELEC)=-16372.294 | | E(HARM)=470.692 E(CDIH)=2.894 E(NCS )=0.000 E(NOE )=8.350 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12268.216 E(kin)=1236.383 temperature=85.311 | | Etotal =-13504.598 grad(E)=13.650 E(BOND)=625.138 E(ANGL)=456.247 | | E(DIHE)=655.509 E(IMPR)=93.032 E(VDW )=843.385 E(ELEC)=-16540.762 | | E(HARM)=349.884 E(CDIH)=2.782 E(NCS )=0.000 E(NOE )=10.188 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=415.373 E(kin)=147.376 temperature=10.169 | | Etotal =341.306 grad(E)=2.452 E(BOND)=79.444 E(ANGL)=74.702 | | E(DIHE)=2.035 E(IMPR)=4.195 E(VDW )=37.583 E(ELEC)=105.508 | | E(HARM)=158.064 E(CDIH)=0.848 E(NCS )=0.000 E(NOE )=1.352 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 474864 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474939 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-11873.832 E(kin)=1470.252 temperature=101.449 | | Etotal =-13344.084 grad(E)=16.021 E(BOND)=624.696 E(ANGL)=570.084 | | E(DIHE)=650.459 E(IMPR)=103.772 E(VDW )=859.184 E(ELEC)=-16618.283 | | E(HARM)=451.991 E(CDIH)=3.734 E(NCS )=0.000 E(NOE )=10.280 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11791.419 E(kin)=1474.298 temperature=101.728 | | Etotal =-13265.718 grad(E)=14.981 E(BOND)=665.414 E(ANGL)=521.829 | | E(DIHE)=650.536 E(IMPR)=100.884 E(VDW )=829.834 E(ELEC)=-16546.442 | | E(HARM)=499.290 E(CDIH)=3.390 E(NCS )=0.000 E(NOE )=9.548 | | 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)=39.757 E(kin)=106.492 temperature=7.348 | | Etotal =112.953 grad(E)=1.654 E(BOND)=71.250 E(ANGL)=58.180 | | E(DIHE)=1.443 E(IMPR)=3.344 E(VDW )=24.642 E(ELEC)=85.646 | | E(HARM)=29.746 E(CDIH)=0.782 E(NCS )=0.000 E(NOE )=0.460 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12029.818 E(kin)=1355.340 temperature=93.520 | | Etotal =-13385.158 grad(E)=14.315 E(BOND)=645.276 E(ANGL)=489.038 | | E(DIHE)=653.022 E(IMPR)=96.958 E(VDW )=836.609 E(ELEC)=-16543.602 | | E(HARM)=424.587 E(CDIH)=3.086 E(NCS )=0.000 E(NOE )=9.868 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=379.330 E(kin)=175.160 temperature=12.086 | | Etotal =280.874 grad(E)=2.195 E(BOND)=78.099 E(ANGL)=74.551 | | E(DIHE)=3.049 E(IMPR)=5.459 E(VDW )=32.492 E(ELEC)=96.133 | | E(HARM)=136.070 E(CDIH)=0.870 E(NCS )=0.000 E(NOE )=1.059 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 474664 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474566 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-11927.198 E(kin)=1534.401 temperature=105.875 | | Etotal =-13461.599 grad(E)=13.528 E(BOND)=637.023 E(ANGL)=448.129 | | E(DIHE)=653.982 E(IMPR)=101.701 E(VDW )=819.545 E(ELEC)=-16577.175 | | E(HARM)=438.753 E(CDIH)=4.640 E(NCS )=0.000 E(NOE )=11.803 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11905.877 E(kin)=1460.154 temperature=100.752 | | Etotal =-13366.032 grad(E)=14.574 E(BOND)=653.210 E(ANGL)=516.275 | | E(DIHE)=651.447 E(IMPR)=103.123 E(VDW )=850.220 E(ELEC)=-16604.123 | | E(HARM)=448.430 E(CDIH)=3.604 E(NCS )=0.000 E(NOE )=11.783 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.617 E(kin)=90.627 temperature=6.253 | | Etotal =88.173 grad(E)=1.424 E(BOND)=66.710 E(ANGL)=42.705 | | E(DIHE)=3.445 E(IMPR)=1.580 E(VDW )=12.190 E(ELEC)=19.176 | | E(HARM)=5.709 E(CDIH)=0.794 E(NCS )=0.000 E(NOE )=1.191 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11988.504 E(kin)=1390.278 temperature=95.930 | | Etotal =-13378.782 grad(E)=14.402 E(BOND)=647.921 E(ANGL)=498.117 | | E(DIHE)=652.497 E(IMPR)=99.013 E(VDW )=841.146 E(ELEC)=-16563.776 | | E(HARM)=432.535 E(CDIH)=3.259 E(NCS )=0.000 E(NOE )=10.506 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=315.348 E(kin)=160.103 temperature=11.047 | | Etotal =235.087 grad(E)=1.976 E(BOND)=74.590 E(ANGL)=66.918 | | E(DIHE)=3.272 E(IMPR)=5.399 E(VDW )=28.187 E(ELEC)=84.247 | | E(HARM)=111.716 E(CDIH)=0.880 E(NCS )=0.000 E(NOE )=1.427 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 474605 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474670 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12029.723 E(kin)=1400.370 temperature=96.627 | | Etotal =-13430.093 grad(E)=14.630 E(BOND)=667.395 E(ANGL)=472.830 | | E(DIHE)=656.637 E(IMPR)=91.496 E(VDW )=834.396 E(ELEC)=-16592.618 | | E(HARM)=427.252 E(CDIH)=3.009 E(NCS )=0.000 E(NOE )=9.510 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11988.190 E(kin)=1464.725 temperature=101.067 | | Etotal =-13452.916 grad(E)=14.422 E(BOND)=635.785 E(ANGL)=476.315 | | E(DIHE)=657.513 E(IMPR)=95.455 E(VDW )=815.370 E(ELEC)=-16576.524 | | E(HARM)=429.692 E(CDIH)=3.213 E(NCS )=0.000 E(NOE )=10.265 | | 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 50 steps ----------------------- | E(kin)+E(total)=24.482 E(kin)=59.902 temperature=4.133 | | Etotal =58.371 grad(E)=0.778 E(BOND)=45.358 E(ANGL)=27.572 | | E(DIHE)=1.533 E(IMPR)=3.659 E(VDW )=9.246 E(ELEC)=23.309 | | E(HARM)=5.867 E(CDIH)=1.014 E(NCS )=0.000 E(NOE )=0.955 | | 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)=-11988.426 E(kin)=1408.890 temperature=97.215 | | Etotal =-13397.316 grad(E)=14.407 E(BOND)=644.887 E(ANGL)=492.667 | | E(DIHE)=653.751 E(IMPR)=98.123 E(VDW )=834.702 E(ELEC)=-16566.963 | | E(HARM)=431.824 E(CDIH)=3.247 E(NCS )=0.000 E(NOE )=10.446 | | 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 200 steps ----------------------- | E(kin)+E(total)=273.374 E(kin)=145.468 temperature=10.037 | | Etotal =208.163 grad(E)=1.755 E(BOND)=68.664 E(ANGL)=60.313 | | E(DIHE)=3.651 E(IMPR)=5.252 E(VDW )=27.237 E(ELEC)=74.091 | | E(HARM)=96.802 E(CDIH)=0.916 E(NCS )=0.000 E(NOE )=1.329 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.04116 13.47063 16.44760 velocity [A/ps] : 0.00371 0.00288 0.03243 ang. mom. [amu A/ps] : -43916.54178 -53760.72534 76011.81002 kin. ener. [Kcal/mol] : 0.31200 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: 4862 atoms have been selected out of 4862 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4862 atoms have been selected out of 4862 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4862 atoms have been selected out of 4862 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1871 atoms have been selected out of 4862 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4862 atoms have been selected out of 4862 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4862 atoms have been selected out of 4862 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4862 atoms have been selected out of 4862 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= 14586 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.04116 13.47063 16.44760 velocity [A/ps] : 0.03569 0.00355 0.02526 ang. mom. [amu A/ps] : 87648.99621 129084.04306 53409.48406 kin. ener. [Kcal/mol] : 0.55912 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.04116 13.47063 16.44760 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)=-10979.756 E(kin)=2877.588 temperature=198.556 | | Etotal =-13857.345 grad(E)=14.369 E(BOND)=667.395 E(ANGL)=472.830 | | E(DIHE)=656.637 E(IMPR)=91.496 E(VDW )=834.396 E(ELEC)=-16592.618 | | E(HARM)=0.000 E(CDIH)=3.009 E(NCS )=0.000 E(NOE )=9.510 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 474564 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474821 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-9027.465 E(kin)=2757.581 temperature=190.275 | | Etotal =-11785.046 grad(E)=23.496 E(BOND)=1246.513 E(ANGL)=889.197 | | E(DIHE)=654.006 E(IMPR)=116.509 E(VDW )=790.411 E(ELEC)=-16383.690 | | E(HARM)=880.626 E(CDIH)=3.609 E(NCS )=0.000 E(NOE )=17.773 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9795.547 E(kin)=2580.922 temperature=178.086 | | Etotal =-12376.469 grad(E)=21.155 E(BOND)=1039.940 E(ANGL)=765.636 | | E(DIHE)=656.119 E(IMPR)=101.350 E(VDW )=878.866 E(ELEC)=-16514.024 | | E(HARM)=678.865 E(CDIH)=4.206 E(NCS )=0.000 E(NOE )=12.573 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=627.403 E(kin)=181.698 temperature=12.537 | | Etotal =522.060 grad(E)=1.882 E(BOND)=102.051 E(ANGL)=95.697 | | E(DIHE)=0.755 E(IMPR)=6.808 E(VDW )=55.151 E(ELEC)=109.016 | | E(HARM)=299.182 E(CDIH)=1.436 E(NCS )=0.000 E(NOE )=3.233 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 475090 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475402 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-9134.214 E(kin)=2882.361 temperature=198.885 | | Etotal =-12016.575 grad(E)=23.461 E(BOND)=1116.899 E(ANGL)=905.550 | | E(DIHE)=650.433 E(IMPR)=113.120 E(VDW )=932.606 E(ELEC)=-16555.503 | | E(HARM)=802.226 E(CDIH)=5.651 E(NCS )=0.000 E(NOE )=12.443 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9073.497 E(kin)=2920.357 temperature=201.507 | | Etotal =-11993.854 grad(E)=22.640 E(BOND)=1133.064 E(ANGL)=869.829 | | E(DIHE)=651.082 E(IMPR)=114.729 E(VDW )=843.164 E(ELEC)=-16461.830 | | E(HARM)=837.102 E(CDIH)=4.801 E(NCS )=0.000 E(NOE )=14.206 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.515 E(kin)=92.074 temperature=6.353 | | Etotal =93.660 grad(E)=1.009 E(BOND)=63.917 E(ANGL)=53.959 | | E(DIHE)=0.865 E(IMPR)=2.736 E(VDW )=38.621 E(ELEC)=62.692 | | E(HARM)=21.397 E(CDIH)=1.204 E(NCS )=0.000 E(NOE )=2.194 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9434.522 E(kin)=2750.639 temperature=189.796 | | Etotal =-12185.161 grad(E)=21.897 E(BOND)=1086.502 E(ANGL)=817.732 | | E(DIHE)=653.600 E(IMPR)=108.039 E(VDW )=861.015 E(ELEC)=-16487.927 | | E(HARM)=757.984 E(CDIH)=4.503 E(NCS )=0.000 E(NOE )=13.390 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=572.410 E(kin)=222.599 temperature=15.359 | | Etotal =421.020 grad(E)=1.683 E(BOND)=97.046 E(ANGL)=93.535 | | E(DIHE)=2.646 E(IMPR)=8.465 E(VDW )=50.846 E(ELEC)=92.674 | | E(HARM)=226.371 E(CDIH)=1.358 E(NCS )=0.000 E(NOE )=2.881 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 475118 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475085 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-9071.607 E(kin)=2943.426 temperature=203.099 | | Etotal =-12015.033 grad(E)=22.226 E(BOND)=1080.368 E(ANGL)=832.624 | | E(DIHE)=652.056 E(IMPR)=106.644 E(VDW )=854.731 E(ELEC)=-16377.039 | | E(HARM)=819.162 E(CDIH)=3.500 E(NCS )=0.000 E(NOE )=12.923 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9120.175 E(kin)=2888.720 temperature=199.324 | | Etotal =-12008.895 grad(E)=22.493 E(BOND)=1116.865 E(ANGL)=848.075 | | E(DIHE)=654.481 E(IMPR)=108.078 E(VDW )=871.549 E(ELEC)=-16415.076 | | E(HARM)=788.822 E(CDIH)=4.790 E(NCS )=0.000 E(NOE )=13.521 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.933 E(kin)=72.091 temperature=4.974 | | Etotal =76.550 grad(E)=0.848 E(BOND)=53.465 E(ANGL)=41.578 | | E(DIHE)=3.256 E(IMPR)=2.132 E(VDW )=38.106 E(ELEC)=69.998 | | E(HARM)=25.389 E(CDIH)=0.976 E(NCS )=0.000 E(NOE )=2.930 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9329.740 E(kin)=2796.666 temperature=192.972 | | Etotal =-12126.406 grad(E)=22.096 E(BOND)=1096.623 E(ANGL)=827.847 | | E(DIHE)=653.894 E(IMPR)=108.052 E(VDW )=864.526 E(ELEC)=-16463.643 | | E(HARM)=768.263 E(CDIH)=4.599 E(NCS )=0.000 E(NOE )=13.433 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=490.547 E(kin)=197.491 temperature=13.627 | | Etotal =356.412 grad(E)=1.485 E(BOND)=86.234 E(ANGL)=81.323 | | E(DIHE)=2.894 E(IMPR)=7.021 E(VDW )=47.246 E(ELEC)=92.402 | | E(HARM)=185.980 E(CDIH)=1.251 E(NCS )=0.000 E(NOE )=2.898 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 474939 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474665 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9194.658 E(kin)=2988.880 temperature=206.235 | | Etotal =-12183.538 grad(E)=21.739 E(BOND)=1073.362 E(ANGL)=787.034 | | E(DIHE)=661.113 E(IMPR)=103.761 E(VDW )=864.963 E(ELEC)=-16425.949 | | E(HARM)=735.926 E(CDIH)=3.933 E(NCS )=0.000 E(NOE )=12.320 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9141.920 E(kin)=2920.460 temperature=201.514 | | Etotal =-12062.380 grad(E)=22.449 E(BOND)=1118.255 E(ANGL)=833.192 | | E(DIHE)=660.217 E(IMPR)=106.708 E(VDW )=863.026 E(ELEC)=-16437.676 | | E(HARM)=776.507 E(CDIH)=4.618 E(NCS )=0.000 E(NOE )=12.772 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.494 E(kin)=52.483 temperature=3.621 | | Etotal =54.752 grad(E)=0.510 E(BOND)=45.343 E(ANGL)=27.442 | | E(DIHE)=2.433 E(IMPR)=1.197 E(VDW )=4.326 E(ELEC)=32.670 | | E(HARM)=16.969 E(CDIH)=1.765 E(NCS )=0.000 E(NOE )=1.747 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9282.785 E(kin)=2827.615 temperature=195.108 | | Etotal =-12110.399 grad(E)=22.184 E(BOND)=1102.031 E(ANGL)=829.183 | | E(DIHE)=655.475 E(IMPR)=107.716 E(VDW )=864.151 E(ELEC)=-16457.151 | | E(HARM)=770.324 E(CDIH)=4.604 E(NCS )=0.000 E(NOE )=13.268 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=432.759 E(kin)=181.147 temperature=12.499 | | Etotal =311.111 grad(E)=1.320 E(BOND)=78.606 E(ANGL)=71.789 | | E(DIHE)=3.906 E(IMPR)=6.137 E(VDW )=40.979 E(ELEC)=82.444 | | E(HARM)=161.326 E(CDIH)=1.397 E(NCS )=0.000 E(NOE )=2.673 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.04048 13.47004 16.44667 velocity [A/ps] : -0.01579 0.02161 0.06278 ang. mom. [amu A/ps] : 103924.10630 97930.66210 -74371.31178 kin. ener. [Kcal/mol] : 1.35314 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: 4862 atoms have been selected out of 4862 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4862 atoms have been selected out of 4862 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4862 atoms have been selected out of 4862 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1871 atoms have been selected out of 4862 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4862 atoms have been selected out of 4862 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4862 atoms have been selected out of 4862 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4862 atoms have been selected out of 4862 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= 14586 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.04048 13.47004 16.44667 velocity [A/ps] : -0.03079 0.02594 -0.02206 ang. mom. [amu A/ps] : 173731.27640 79185.20879 98513.18517 kin. ener. [Kcal/mol] : 0.61232 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.04048 13.47004 16.44667 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)=-8464.377 E(kin)=4455.086 temperature=307.405 | | Etotal =-12919.464 grad(E)=21.347 E(BOND)=1073.362 E(ANGL)=787.034 | | E(DIHE)=661.113 E(IMPR)=103.761 E(VDW )=864.963 E(ELEC)=-16425.949 | | E(HARM)=0.000 E(CDIH)=3.933 E(NCS )=0.000 E(NOE )=12.320 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 474776 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475356 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-6140.060 E(kin)=4151.379 temperature=286.449 | | Etotal =-10291.440 grad(E)=29.045 E(BOND)=1686.173 E(ANGL)=1220.865 | | E(DIHE)=654.520 E(IMPR)=112.093 E(VDW )=791.321 E(ELEC)=-16019.380 | | E(HARM)=1236.440 E(CDIH)=5.746 E(NCS )=0.000 E(NOE )=20.782 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7117.730 E(kin)=3963.604 temperature=273.492 | | Etotal =-11081.334 grad(E)=27.032 E(BOND)=1491.809 E(ANGL)=1088.704 | | E(DIHE)=660.704 E(IMPR)=107.290 E(VDW )=886.241 E(ELEC)=-16294.670 | | E(HARM)=953.891 E(CDIH)=6.592 E(NCS )=0.000 E(NOE )=18.104 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=769.809 E(kin)=199.288 temperature=13.751 | | Etotal =676.771 grad(E)=1.649 E(BOND)=122.558 E(ANGL)=104.944 | | E(DIHE)=4.646 E(IMPR)=4.229 E(VDW )=65.691 E(ELEC)=146.691 | | E(HARM)=412.777 E(CDIH)=3.032 E(NCS )=0.000 E(NOE )=2.527 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 475560 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475719 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475498 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-6184.972 E(kin)=4351.867 temperature=300.282 | | Etotal =-10536.839 grad(E)=29.397 E(BOND)=1639.301 E(ANGL)=1272.329 | | E(DIHE)=655.113 E(IMPR)=118.458 E(VDW )=920.093 E(ELEC)=-16275.881 | | E(HARM)=1105.593 E(CDIH)=11.958 E(NCS )=0.000 E(NOE )=16.197 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6122.874 E(kin)=4362.170 temperature=300.993 | | Etotal =-10485.044 grad(E)=28.694 E(BOND)=1628.052 E(ANGL)=1206.804 | | E(DIHE)=653.429 E(IMPR)=116.603 E(VDW )=841.020 E(ELEC)=-16089.127 | | E(HARM)=1133.671 E(CDIH)=6.759 E(NCS )=0.000 E(NOE )=17.745 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.322 E(kin)=94.297 temperature=6.507 | | Etotal =99.057 grad(E)=0.754 E(BOND)=74.500 E(ANGL)=54.767 | | E(DIHE)=1.697 E(IMPR)=3.098 E(VDW )=33.795 E(ELEC)=76.450 | | E(HARM)=29.619 E(CDIH)=2.987 E(NCS )=0.000 E(NOE )=2.837 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6620.302 E(kin)=4162.887 temperature=287.243 | | Etotal =-10783.189 grad(E)=27.863 E(BOND)=1559.930 E(ANGL)=1147.754 | | E(DIHE)=657.067 E(IMPR)=111.947 E(VDW )=863.631 E(ELEC)=-16191.899 | | E(HARM)=1043.781 E(CDIH)=6.676 E(NCS )=0.000 E(NOE )=17.925 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=737.718 E(kin)=253.017 temperature=17.458 | | Etotal =568.160 grad(E)=1.528 E(BOND)=122.171 E(ANGL)=102.436 | | E(DIHE)=5.046 E(IMPR)=5.952 E(VDW )=56.921 E(ELEC)=155.703 | | E(HARM)=306.123 E(CDIH)=3.011 E(NCS )=0.000 E(NOE )=2.693 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 474992 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474780 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474739 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-6198.986 E(kin)=4353.712 temperature=300.410 | | Etotal =-10552.697 grad(E)=28.763 E(BOND)=1631.291 E(ANGL)=1181.433 | | E(DIHE)=653.002 E(IMPR)=109.612 E(VDW )=880.432 E(ELEC)=-16147.750 | | E(HARM)=1109.914 E(CDIH)=9.088 E(NCS )=0.000 E(NOE )=20.282 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6217.636 E(kin)=4349.074 temperature=300.090 | | Etotal =-10566.710 grad(E)=28.499 E(BOND)=1612.442 E(ANGL)=1194.080 | | E(DIHE)=654.997 E(IMPR)=114.103 E(VDW )=909.839 E(ELEC)=-16185.250 | | E(HARM)=1107.917 E(CDIH)=7.872 E(NCS )=0.000 E(NOE )=17.291 | | 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)=22.439 E(kin)=79.531 temperature=5.488 | | Etotal =78.599 grad(E)=0.608 E(BOND)=65.007 E(ANGL)=43.218 | | E(DIHE)=1.668 E(IMPR)=4.653 E(VDW )=30.656 E(ELEC)=45.872 | | E(HARM)=24.572 E(CDIH)=2.597 E(NCS )=0.000 E(NOE )=2.037 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6486.080 E(kin)=4224.949 temperature=291.525 | | Etotal =-10711.029 grad(E)=28.075 E(BOND)=1577.434 E(ANGL)=1163.196 | | E(DIHE)=656.377 E(IMPR)=112.666 E(VDW )=879.033 E(ELEC)=-16189.683 | | E(HARM)=1065.160 E(CDIH)=7.074 E(NCS )=0.000 E(NOE )=17.713 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=631.679 E(kin)=229.108 temperature=15.809 | | Etotal =477.156 grad(E)=1.330 E(BOND)=109.417 E(ANGL)=89.972 | | E(DIHE)=4.342 E(IMPR)=5.645 E(VDW )=54.293 E(ELEC)=129.898 | | E(HARM)=252.170 E(CDIH)=2.934 E(NCS )=0.000 E(NOE )=2.511 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 475189 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475190 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6256.373 E(kin)=4496.377 temperature=310.254 | | Etotal =-10752.750 grad(E)=27.193 E(BOND)=1548.523 E(ANGL)=1090.631 | | E(DIHE)=657.510 E(IMPR)=102.325 E(VDW )=897.757 E(ELEC)=-16133.701 | | E(HARM)=1056.050 E(CDIH)=6.711 E(NCS )=0.000 E(NOE )=21.444 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6228.008 E(kin)=4359.539 temperature=300.812 | | Etotal =-10587.547 grad(E)=28.457 E(BOND)=1605.825 E(ANGL)=1162.041 | | E(DIHE)=656.237 E(IMPR)=103.960 E(VDW )=874.714 E(ELEC)=-16123.199 | | E(HARM)=1106.941 E(CDIH)=6.694 E(NCS )=0.000 E(NOE )=19.239 | | 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)=14.524 E(kin)=77.333 temperature=5.336 | | Etotal =77.135 grad(E)=0.726 E(BOND)=65.194 E(ANGL)=40.802 | | E(DIHE)=2.756 E(IMPR)=2.928 E(VDW )=12.309 E(ELEC)=31.418 | | E(HARM)=17.645 E(CDIH)=1.608 E(NCS )=0.000 E(NOE )=3.168 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6421.562 E(kin)=4258.597 temperature=293.847 | | Etotal =-10680.159 grad(E)=28.171 E(BOND)=1584.532 E(ANGL)=1162.907 | | E(DIHE)=656.342 E(IMPR)=110.489 E(VDW )=877.954 E(ELEC)=-16173.062 | | E(HARM)=1075.605 E(CDIH)=6.979 E(NCS )=0.000 E(NOE )=18.095 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=558.394 E(kin)=210.379 temperature=14.516 | | Etotal =418.455 grad(E)=1.219 E(BOND)=100.959 E(ANGL)=80.546 | | E(DIHE)=4.006 E(IMPR)=6.345 E(VDW )=47.457 E(ELEC)=117.178 | | E(HARM)=219.311 E(CDIH)=2.670 E(NCS )=0.000 E(NOE )=2.770 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.03915 13.46962 16.45037 velocity [A/ps] : -0.03163 0.01147 -0.00799 ang. mom. [amu A/ps] :-113946.19104 -50507.65893 -50047.51363 kin. ener. [Kcal/mol] : 0.34734 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: 4862 atoms have been selected out of 4862 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4862 atoms have been selected out of 4862 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4862 atoms have been selected out of 4862 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1871 atoms have been selected out of 4862 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4862 atoms have been selected out of 4862 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4862 atoms have been selected out of 4862 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4862 atoms have been selected out of 4862 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= 14586 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.03915 13.46962 16.45037 velocity [A/ps] : 0.02971 0.00719 0.03349 ang. mom. [amu A/ps] :-277839.44825-135316.05190 -28634.74138 kin. ener. [Kcal/mol] : 0.59729 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.03915 13.46962 16.45037 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)=-6124.835 E(kin)=5683.965 temperature=392.198 | | Etotal =-11808.800 grad(E)=26.712 E(BOND)=1548.523 E(ANGL)=1090.631 | | E(DIHE)=657.510 E(IMPR)=102.325 E(VDW )=897.757 E(ELEC)=-16133.701 | | E(HARM)=0.000 E(CDIH)=6.711 E(NCS )=0.000 E(NOE )=21.444 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 475116 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475370 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475630 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-3165.793 E(kin)=5645.875 temperature=389.570 | | Etotal =-8811.668 grad(E)=33.498 E(BOND)=2208.733 E(ANGL)=1508.863 | | E(DIHE)=666.312 E(IMPR)=110.689 E(VDW )=751.587 E(ELEC)=-15667.791 | | E(HARM)=1577.532 E(CDIH)=11.181 E(NCS )=0.000 E(NOE )=21.225 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4396.237 E(kin)=5312.442 temperature=366.563 | | Etotal =-9708.678 grad(E)=31.509 E(BOND)=1968.297 E(ANGL)=1395.048 | | E(DIHE)=662.071 E(IMPR)=112.867 E(VDW )=831.857 E(ELEC)=-15909.265 | | E(HARM)=1199.014 E(CDIH)=8.384 E(NCS )=0.000 E(NOE )=23.050 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=975.711 E(kin)=227.095 temperature=15.670 | | Etotal =845.886 grad(E)=1.606 E(BOND)=148.826 E(ANGL)=123.079 | | E(DIHE)=3.101 E(IMPR)=5.176 E(VDW )=60.572 E(ELEC)=147.753 | | E(HARM)=528.951 E(CDIH)=3.430 E(NCS )=0.000 E(NOE )=2.510 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 475934 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475861 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475946 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-3276.699 E(kin)=5753.506 temperature=396.997 | | Etotal =-9030.205 grad(E)=34.000 E(BOND)=2194.987 E(ANGL)=1598.820 | | E(DIHE)=650.675 E(IMPR)=114.743 E(VDW )=953.573 E(ELEC)=-15966.863 | | E(HARM)=1395.714 E(CDIH)=7.175 E(NCS )=0.000 E(NOE )=20.971 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3208.914 E(kin)=5819.647 temperature=401.560 | | Etotal =-9028.561 grad(E)=33.264 E(BOND)=2155.140 E(ANGL)=1508.449 | | E(DIHE)=656.811 E(IMPR)=117.122 E(VDW )=820.523 E(ELEC)=-15738.071 | | E(HARM)=1422.171 E(CDIH)=10.094 E(NCS )=0.000 E(NOE )=19.200 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=50.927 E(kin)=68.560 temperature=4.731 | | Etotal =83.850 grad(E)=0.599 E(BOND)=61.080 E(ANGL)=50.689 | | E(DIHE)=6.009 E(IMPR)=4.073 E(VDW )=63.007 E(ELEC)=91.240 | | E(HARM)=49.137 E(CDIH)=2.729 E(NCS )=0.000 E(NOE )=1.858 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3802.576 E(kin)=5566.044 temperature=384.062 | | Etotal =-9368.620 grad(E)=32.387 E(BOND)=2061.719 E(ANGL)=1451.748 | | E(DIHE)=659.441 E(IMPR)=114.994 E(VDW )=826.190 E(ELEC)=-15823.668 | | E(HARM)=1310.592 E(CDIH)=9.239 E(NCS )=0.000 E(NOE )=21.125 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=910.899 E(kin)=304.057 temperature=20.980 | | Etotal =690.592 grad(E)=1.496 E(BOND)=147.199 E(ANGL)=109.881 | | E(DIHE)=5.457 E(IMPR)=5.120 E(VDW )=62.061 E(ELEC)=149.682 | | E(HARM)=391.856 E(CDIH)=3.216 E(NCS )=0.000 E(NOE )=2.929 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 475704 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475527 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-3128.586 E(kin)=5787.270 temperature=399.326 | | Etotal =-8915.856 grad(E)=33.385 E(BOND)=2137.128 E(ANGL)=1569.589 | | E(DIHE)=651.356 E(IMPR)=111.352 E(VDW )=819.662 E(ELEC)=-15697.875 | | E(HARM)=1453.041 E(CDIH)=10.914 E(NCS )=0.000 E(NOE )=28.978 | | 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)=-3262.410 E(kin)=5771.766 temperature=398.257 | | Etotal =-9034.176 grad(E)=33.158 E(BOND)=2140.137 E(ANGL)=1520.419 | | E(DIHE)=648.034 E(IMPR)=117.774 E(VDW )=880.894 E(ELEC)=-15786.372 | | E(HARM)=1411.945 E(CDIH)=11.106 E(NCS )=0.000 E(NOE )=21.887 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=53.298 E(kin)=70.190 temperature=4.843 | | Etotal =101.782 grad(E)=0.559 E(BOND)=56.905 E(ANGL)=52.783 | | E(DIHE)=2.307 E(IMPR)=4.525 E(VDW )=61.817 E(ELEC)=92.339 | | E(HARM)=27.109 E(CDIH)=2.772 E(NCS )=0.000 E(NOE )=2.659 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3622.520 E(kin)=5634.618 temperature=388.793 | | Etotal =-9257.138 grad(E)=32.644 E(BOND)=2087.858 E(ANGL)=1474.639 | | E(DIHE)=655.639 E(IMPR)=115.921 E(VDW )=844.424 E(ELEC)=-15811.236 | | E(HARM)=1344.377 E(CDIH)=9.861 E(NCS )=0.000 E(NOE )=21.379 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=786.730 E(kin)=269.593 temperature=18.602 | | Etotal =588.434 grad(E)=1.315 E(BOND)=129.965 E(ANGL)=100.129 | | E(DIHE)=7.109 E(IMPR)=5.101 E(VDW )=67.130 E(ELEC)=134.491 | | E(HARM)=323.875 E(CDIH)=3.198 E(NCS )=0.000 E(NOE )=2.864 | | 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 475345 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475421 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475353 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3364.779 E(kin)=5878.473 temperature=405.619 | | Etotal =-9243.252 grad(E)=32.185 E(BOND)=2064.240 E(ANGL)=1441.389 | | E(DIHE)=660.513 E(IMPR)=112.046 E(VDW )=864.525 E(ELEC)=-15783.148 | | E(HARM)=1359.261 E(CDIH)=12.059 E(NCS )=0.000 E(NOE )=25.863 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3246.572 E(kin)=5838.133 temperature=402.836 | | Etotal =-9084.705 grad(E)=33.140 E(BOND)=2135.399 E(ANGL)=1502.884 | | E(DIHE)=653.964 E(IMPR)=111.290 E(VDW )=820.546 E(ELEC)=-15734.948 | | E(HARM)=1392.921 E(CDIH)=9.719 E(NCS )=0.000 E(NOE )=23.521 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=66.986 E(kin)=61.147 temperature=4.219 | | Etotal =88.741 grad(E)=0.638 E(BOND)=57.967 E(ANGL)=50.268 | | E(DIHE)=6.671 E(IMPR)=1.882 E(VDW )=23.125 E(ELEC)=62.789 | | E(HARM)=29.225 E(CDIH)=3.251 E(NCS )=0.000 E(NOE )=1.988 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3528.533 E(kin)=5685.497 temperature=392.304 | | Etotal =-9214.030 grad(E)=32.768 E(BOND)=2099.743 E(ANGL)=1481.700 | | E(DIHE)=655.220 E(IMPR)=114.763 E(VDW )=838.455 E(ELEC)=-15792.164 | | E(HARM)=1356.513 E(CDIH)=9.826 E(NCS )=0.000 E(NOE )=21.914 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=701.306 E(kin)=251.418 temperature=17.348 | | Etotal =516.947 grad(E)=1.202 E(BOND)=118.034 E(ANGL)=91.108 | | E(DIHE)=7.040 E(IMPR)=4.942 E(VDW )=60.170 E(ELEC)=125.070 | | E(HARM)=281.650 E(CDIH)=3.212 E(NCS )=0.000 E(NOE )=2.829 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.04029 13.47045 16.45254 velocity [A/ps] : 0.02325 0.00377 -0.04318 ang. mom. [amu A/ps] : 21971.70975 125320.88876 -4465.33526 kin. ener. [Kcal/mol] : 0.70296 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: 4862 atoms have been selected out of 4862 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4862 atoms have been selected out of 4862 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4862 atoms have been selected out of 4862 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1871 atoms have been selected out of 4862 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4862 atoms have been selected out of 4862 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4862 atoms have been selected out of 4862 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4862 atoms have been selected out of 4862 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= 14586 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.04029 13.47045 16.45254 velocity [A/ps] : -0.03625 0.00147 -0.00150 ang. mom. [amu A/ps] : 17441.43476 146848.16720-494907.50109 kin. ener. [Kcal/mol] : 0.38294 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.04029 13.47045 16.45254 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)=-3327.136 E(kin)=7275.377 temperature=502.007 | | Etotal =-10602.513 grad(E)=31.730 E(BOND)=2064.240 E(ANGL)=1441.389 | | E(DIHE)=660.513 E(IMPR)=112.046 E(VDW )=864.525 E(ELEC)=-15783.148 | | E(HARM)=0.000 E(CDIH)=12.059 E(NCS )=0.000 E(NOE )=25.863 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 475655 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475659 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476000 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-42.851 E(kin)=7070.862 temperature=487.895 | | Etotal =-7113.713 grad(E)=38.460 E(BOND)=2716.259 E(ANGL)=1975.242 | | E(DIHE)=640.266 E(IMPR)=136.230 E(VDW )=665.781 E(ELEC)=-15228.982 | | E(HARM)=1944.064 E(CDIH)=7.266 E(NCS )=0.000 E(NOE )=30.161 | | 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)=-1509.159 E(kin)=6706.478 temperature=462.752 | | Etotal =-8215.638 grad(E)=36.017 E(BOND)=2441.965 E(ANGL)=1779.060 | | E(DIHE)=653.160 E(IMPR)=123.142 E(VDW )=803.873 E(ELEC)=-15504.931 | | E(HARM)=1450.648 E(CDIH)=11.571 E(NCS )=0.000 E(NOE )=25.874 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1114.793 E(kin)=269.509 temperature=18.596 | | Etotal =1025.695 grad(E)=1.803 E(BOND)=181.490 E(ANGL)=130.694 | | E(DIHE)=5.672 E(IMPR)=10.160 E(VDW )=90.161 E(ELEC)=200.729 | | E(HARM)=655.238 E(CDIH)=4.033 E(NCS )=0.000 E(NOE )=4.679 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 476510 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476628 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476257 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-282.701 E(kin)=7229.127 temperature=498.816 | | Etotal =-7511.829 grad(E)=38.551 E(BOND)=2783.839 E(ANGL)=1914.438 | | E(DIHE)=642.814 E(IMPR)=120.846 E(VDW )=815.951 E(ELEC)=-15535.281 | | E(HARM)=1712.574 E(CDIH)=9.760 E(NCS )=0.000 E(NOE )=23.231 | | 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)=-98.460 E(kin)=7290.267 temperature=503.034 | | Etotal =-7388.726 grad(E)=38.005 E(BOND)=2679.563 E(ANGL)=1933.776 | | E(DIHE)=648.129 E(IMPR)=129.376 E(VDW )=776.818 E(ELEC)=-15355.825 | | E(HARM)=1764.084 E(CDIH)=12.638 E(NCS )=0.000 E(NOE )=22.715 | | 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)=109.057 E(kin)=101.806 temperature=7.025 | | Etotal =161.628 grad(E)=0.769 E(BOND)=80.245 E(ANGL)=66.513 | | E(DIHE)=5.446 E(IMPR)=2.856 E(VDW )=51.408 E(ELEC)=83.439 | | E(HARM)=65.163 E(CDIH)=4.549 E(NCS )=0.000 E(NOE )=5.680 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-803.810 E(kin)=6998.373 temperature=482.893 | | Etotal =-7802.182 grad(E)=37.011 E(BOND)=2560.764 E(ANGL)=1856.418 | | E(DIHE)=650.645 E(IMPR)=126.259 E(VDW )=790.346 E(ELEC)=-15430.378 | | E(HARM)=1607.366 E(CDIH)=12.104 E(NCS )=0.000 E(NOE )=24.294 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1060.588 E(kin)=355.952 temperature=24.561 | | Etotal =842.634 grad(E)=1.706 E(BOND)=183.854 E(ANGL)=129.370 | | E(DIHE)=6.103 E(IMPR)=8.088 E(VDW )=74.625 E(ELEC)=170.837 | | E(HARM)=491.276 E(CDIH)=4.331 E(NCS )=0.000 E(NOE )=5.438 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 475957 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475741 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475486 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-307.753 E(kin)=7157.225 temperature=493.854 | | Etotal =-7464.978 grad(E)=37.881 E(BOND)=2669.203 E(ANGL)=1903.126 | | E(DIHE)=651.275 E(IMPR)=126.126 E(VDW )=847.547 E(ELEC)=-15385.366 | | E(HARM)=1685.902 E(CDIH)=8.408 E(NCS )=0.000 E(NOE )=28.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-337.076 E(kin)=7247.236 temperature=500.065 | | Etotal =-7584.312 grad(E)=37.653 E(BOND)=2632.516 E(ANGL)=1873.992 | | E(DIHE)=648.264 E(IMPR)=122.984 E(VDW )=863.140 E(ELEC)=-15454.251 | | E(HARM)=1691.586 E(CDIH)=11.478 E(NCS )=0.000 E(NOE )=25.978 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.587 E(kin)=67.429 temperature=4.653 | | Etotal =68.780 grad(E)=0.431 E(BOND)=69.406 E(ANGL)=59.168 | | E(DIHE)=2.832 E(IMPR)=4.241 E(VDW )=19.845 E(ELEC)=56.364 | | E(HARM)=11.180 E(CDIH)=4.793 E(NCS )=0.000 E(NOE )=3.527 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-648.232 E(kin)=7081.327 temperature=488.617 | | Etotal =-7729.559 grad(E)=37.225 E(BOND)=2584.681 E(ANGL)=1862.276 | | E(DIHE)=649.851 E(IMPR)=125.167 E(VDW )=814.610 E(ELEC)=-15438.335 | | E(HARM)=1635.439 E(CDIH)=11.896 E(NCS )=0.000 E(NOE )=24.856 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=893.602 E(kin)=315.827 temperature=21.792 | | Etotal =696.764 grad(E)=1.447 E(BOND)=159.011 E(ANGL)=111.326 | | E(DIHE)=5.363 E(IMPR)=7.210 E(VDW )=70.862 E(ELEC)=143.675 | | E(HARM)=403.137 E(CDIH)=4.500 E(NCS )=0.000 E(NOE )=4.949 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 475332 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475187 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475262 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-378.084 E(kin)=7420.035 temperature=511.988 | | Etotal =-7798.118 grad(E)=36.583 E(BOND)=2460.411 E(ANGL)=1847.317 | | E(DIHE)=673.170 E(IMPR)=131.015 E(VDW )=865.170 E(ELEC)=-15362.081 | | E(HARM)=1539.358 E(CDIH)=20.878 E(NCS )=0.000 E(NOE )=26.644 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-287.865 E(kin)=7263.540 temperature=501.190 | | Etotal =-7551.405 grad(E)=37.646 E(BOND)=2627.096 E(ANGL)=1887.303 | | E(DIHE)=663.099 E(IMPR)=127.283 E(VDW )=823.761 E(ELEC)=-15396.578 | | E(HARM)=1675.962 E(CDIH)=10.884 E(NCS )=0.000 E(NOE )=29.784 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.889 E(kin)=67.116 temperature=4.631 | | Etotal =81.565 grad(E)=0.421 E(BOND)=74.908 E(ANGL)=39.530 | | E(DIHE)=6.320 E(IMPR)=2.973 E(VDW )=23.051 E(ELEC)=56.370 | | E(HARM)=59.093 E(CDIH)=4.689 E(NCS )=0.000 E(NOE )=2.918 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-558.140 E(kin)=7126.880 temperature=491.760 | | Etotal =-7685.020 grad(E)=37.330 E(BOND)=2595.285 E(ANGL)=1868.533 | | E(DIHE)=653.163 E(IMPR)=125.696 E(VDW )=816.898 E(ELEC)=-15427.896 | | E(HARM)=1645.570 E(CDIH)=11.643 E(NCS )=0.000 E(NOE )=26.088 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=789.581 E(kin)=286.638 temperature=19.778 | | Etotal =609.692 grad(E)=1.283 E(BOND)=143.887 E(ANGL)=99.011 | | E(DIHE)=8.029 E(IMPR)=6.484 E(VDW )=62.567 E(ELEC)=128.853 | | E(HARM)=350.814 E(CDIH)=4.569 E(NCS )=0.000 E(NOE )=5.005 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.04450 13.47661 16.45507 velocity [A/ps] : 0.04676 -0.03018 -0.05267 ang. mom. [amu A/ps] : -2079.87432 148479.45538 -41999.73464 kin. ener. [Kcal/mol] : 1.70544 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: 4862 atoms have been selected out of 4862 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4862 atoms have been selected out of 4862 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4862 atoms have been selected out of 4862 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 4862 atoms have been selected out of 4862 SELRPN: 4862 atoms have been selected out of 4862 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4862 SELRPN: 0 atoms have been selected out of 4862 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 4862 atoms have been selected out of 4862 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4862 atoms have been selected out of 4862 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4862 atoms have been selected out of 4862 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4862 atoms have been selected out of 4862 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= 14586 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.04450 13.47661 16.45507 velocity [A/ps] : -0.05745 -0.01254 0.03813 ang. mom. [amu A/ps] : 95069.28898 -80147.85440-275162.81274 kin. ener. [Kcal/mol] : 1.42699 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.04450 13.47661 16.45507 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 12271 exclusions, 4145 interactions(1-4) and 8126 GB exclusions NBONDS: found 475318 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)=-737.136 E(kin)=7254.000 temperature=500.532 | | Etotal =-7991.136 grad(E)=36.103 E(BOND)=2460.411 E(ANGL)=1847.317 | | E(DIHE)=2019.510 E(IMPR)=131.015 E(VDW )=865.170 E(ELEC)=-15362.081 | | E(HARM)=0.000 E(CDIH)=20.878 E(NCS )=0.000 E(NOE )=26.644 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 474900 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474984 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475102 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475026 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-606.763 E(kin)=7305.558 temperature=504.089 | | Etotal =-7912.322 grad(E)=36.294 E(BOND)=2334.309 E(ANGL)=2061.071 | | E(DIHE)=1678.983 E(IMPR)=154.001 E(VDW )=550.683 E(ELEC)=-14741.802 | | E(HARM)=0.000 E(CDIH)=10.264 E(NCS )=0.000 E(NOE )=40.170 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-613.096 E(kin)=7232.053 temperature=499.018 | | Etotal =-7845.150 grad(E)=36.299 E(BOND)=2443.958 E(ANGL)=1983.800 | | E(DIHE)=1829.245 E(IMPR)=148.532 E(VDW )=759.876 E(ELEC)=-15058.565 | | E(HARM)=0.000 E(CDIH)=12.772 E(NCS )=0.000 E(NOE )=35.232 | | 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)=102.652 E(kin)=101.406 temperature=6.997 | | Etotal =128.753 grad(E)=0.329 E(BOND)=82.764 E(ANGL)=70.567 | | E(DIHE)=91.827 E(IMPR)=7.584 E(VDW )=111.396 E(ELEC)=204.482 | | E(HARM)=0.000 E(CDIH)=3.889 E(NCS )=0.000 E(NOE )=2.133 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 475017 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475007 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475354 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475763 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476373 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-896.762 E(kin)=7145.170 temperature=493.023 | | Etotal =-8041.933 grad(E)=36.257 E(BOND)=2327.379 E(ANGL)=2171.150 | | E(DIHE)=1657.381 E(IMPR)=162.720 E(VDW )=573.043 E(ELEC)=-14980.590 | | E(HARM)=0.000 E(CDIH)=14.962 E(NCS )=0.000 E(NOE )=32.022 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-783.210 E(kin)=7279.171 temperature=502.269 | | Etotal =-8062.381 grad(E)=35.992 E(BOND)=2389.186 E(ANGL)=2064.584 | | E(DIHE)=1654.180 E(IMPR)=154.325 E(VDW )=500.879 E(ELEC)=-14878.355 | | E(HARM)=0.000 E(CDIH)=14.404 E(NCS )=0.000 E(NOE )=38.416 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=88.962 E(kin)=68.940 temperature=4.757 | | Etotal =95.749 grad(E)=0.224 E(BOND)=74.772 E(ANGL)=34.426 | | E(DIHE)=12.743 E(IMPR)=3.729 E(VDW )=31.318 E(ELEC)=98.541 | | E(HARM)=0.000 E(CDIH)=5.687 E(NCS )=0.000 E(NOE )=5.795 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-698.153 E(kin)=7255.612 temperature=500.643 | | Etotal =-7953.765 grad(E)=36.145 E(BOND)=2416.572 E(ANGL)=2024.192 | | E(DIHE)=1741.713 E(IMPR)=151.429 E(VDW )=630.378 E(ELEC)=-14968.460 | | E(HARM)=0.000 E(CDIH)=13.588 E(NCS )=0.000 E(NOE )=36.824 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=128.298 E(kin)=89.850 temperature=6.200 | | Etotal =157.067 grad(E)=0.321 E(BOND)=83.488 E(ANGL)=68.658 | | E(DIHE)=109.358 E(IMPR)=6.641 E(VDW )=153.182 E(ELEC)=184.066 | | E(HARM)=0.000 E(CDIH)=4.939 E(NCS )=0.000 E(NOE )=4.648 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 476735 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477104 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477816 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478861 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1005.400 E(kin)=7373.001 temperature=508.743 | | Etotal =-8378.401 grad(E)=35.830 E(BOND)=2247.735 E(ANGL)=2033.339 | | E(DIHE)=1647.038 E(IMPR)=157.331 E(VDW )=545.019 E(ELEC)=-15062.078 | | E(HARM)=0.000 E(CDIH)=17.069 E(NCS )=0.000 E(NOE )=36.146 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-917.373 E(kin)=7265.221 temperature=501.306 | | Etotal =-8182.594 grad(E)=35.840 E(BOND)=2372.731 E(ANGL)=2098.259 | | E(DIHE)=1654.828 E(IMPR)=155.586 E(VDW )=535.955 E(ELEC)=-15060.079 | | E(HARM)=0.000 E(CDIH)=16.070 E(NCS )=0.000 E(NOE )=44.056 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=52.142 E(kin)=76.114 temperature=5.252 | | Etotal =95.548 grad(E)=0.386 E(BOND)=77.188 E(ANGL)=41.547 | | E(DIHE)=5.450 E(IMPR)=7.913 E(VDW )=24.935 E(ELEC)=71.464 | | E(HARM)=0.000 E(CDIH)=4.388 E(NCS )=0.000 E(NOE )=7.936 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-771.226 E(kin)=7258.815 temperature=500.864 | | Etotal =-8030.042 grad(E)=36.044 E(BOND)=2401.958 E(ANGL)=2048.881 | | E(DIHE)=1712.751 E(IMPR)=152.814 E(VDW )=598.903 E(ELEC)=-14999.000 | | E(HARM)=0.000 E(CDIH)=14.415 E(NCS )=0.000 E(NOE )=39.235 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=150.198 E(kin)=85.636 temperature=5.909 | | Etotal =176.425 grad(E)=0.373 E(BOND)=84.024 E(ANGL)=70.265 | | E(DIHE)=98.287 E(IMPR)=7.356 E(VDW )=133.536 E(ELEC)=161.724 | | E(HARM)=0.000 E(CDIH)=4.904 E(NCS )=0.000 E(NOE )=6.857 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 479664 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480638 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 481562 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482619 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484011 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1323.861 E(kin)=7294.941 temperature=503.357 | | Etotal =-8618.803 grad(E)=35.250 E(BOND)=2251.988 E(ANGL)=2006.971 | | E(DIHE)=1612.344 E(IMPR)=166.245 E(VDW )=594.743 E(ELEC)=-15298.851 | | E(HARM)=0.000 E(CDIH)=13.625 E(NCS )=0.000 E(NOE )=34.133 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1187.138 E(kin)=7283.671 temperature=502.579 | | Etotal =-8470.809 grad(E)=35.541 E(BOND)=2337.187 E(ANGL)=2027.233 | | E(DIHE)=1626.381 E(IMPR)=166.581 E(VDW )=542.736 E(ELEC)=-15230.318 | | E(HARM)=0.000 E(CDIH)=13.751 E(NCS )=0.000 E(NOE )=45.641 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=93.886 E(kin)=68.483 temperature=4.725 | | Etotal =110.789 grad(E)=0.332 E(BOND)=76.044 E(ANGL)=29.447 | | E(DIHE)=14.869 E(IMPR)=3.425 E(VDW )=31.482 E(ELEC)=91.232 | | E(HARM)=0.000 E(CDIH)=4.296 E(NCS )=0.000 E(NOE )=6.728 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-875.204 E(kin)=7265.029 temperature=501.293 | | Etotal =-8140.233 grad(E)=35.918 E(BOND)=2385.766 E(ANGL)=2043.469 | | E(DIHE)=1691.159 E(IMPR)=156.256 E(VDW )=584.861 E(ELEC)=-15056.829 | | E(HARM)=0.000 E(CDIH)=14.249 E(NCS )=0.000 E(NOE )=40.836 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=227.062 E(kin)=82.392 temperature=5.685 | | Etotal =250.678 grad(E)=0.423 E(BOND)=86.760 E(ANGL)=63.305 | | E(DIHE)=93.269 E(IMPR)=8.891 E(VDW )=119.219 E(ELEC)=178.128 | | E(HARM)=0.000 E(CDIH)=4.768 E(NCS )=0.000 E(NOE )=7.367 | | 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 485094 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486542 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487842 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 489029 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 490317 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-1577.155 E(kin)=7293.229 temperature=503.239 | | Etotal =-8870.385 grad(E)=34.973 E(BOND)=2292.248 E(ANGL)=1993.236 | | E(DIHE)=1585.440 E(IMPR)=169.380 E(VDW )=581.310 E(ELEC)=-15551.175 | | E(HARM)=0.000 E(CDIH)=15.035 E(NCS )=0.000 E(NOE )=44.141 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1410.928 E(kin)=7277.199 temperature=502.133 | | Etotal =-8688.127 grad(E)=35.300 E(BOND)=2324.508 E(ANGL)=2021.730 | | E(DIHE)=1610.652 E(IMPR)=166.518 E(VDW )=601.251 E(ELEC)=-15464.108 | | E(HARM)=0.000 E(CDIH)=13.007 E(NCS )=0.000 E(NOE )=38.314 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=83.400 E(kin)=62.973 temperature=4.345 | | Etotal =115.028 grad(E)=0.365 E(BOND)=73.520 E(ANGL)=37.656 | | E(DIHE)=10.385 E(IMPR)=4.962 E(VDW )=20.833 E(ELEC)=99.699 | | E(HARM)=0.000 E(CDIH)=3.306 E(NCS )=0.000 E(NOE )=5.817 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 250 steps ----------------------------- | E(kin)+E(total)=-982.349 E(kin)=7267.463 temperature=501.461 | | Etotal =-8249.812 grad(E)=35.794 E(BOND)=2373.514 E(ANGL)=2039.121 | | E(DIHE)=1675.057 E(IMPR)=158.308 E(VDW )=588.139 E(ELEC)=-15138.285 | | E(HARM)=0.000 E(CDIH)=14.001 E(NCS )=0.000 E(NOE )=40.332 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 250 steps ----------------------- | E(kin)+E(total)=297.585 E(kin)=79.042 temperature=5.454 | | Etotal =317.723 grad(E)=0.481 E(BOND)=87.768 E(ANGL)=59.709 | | E(DIHE)=89.543 E(IMPR)=9.220 E(VDW )=107.239 E(ELEC)=232.189 | | E(HARM)=0.000 E(CDIH)=4.541 E(NCS )=0.000 E(NOE )=7.156 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 491590 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 493181 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 494695 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 496297 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-1647.935 E(kin)=7268.092 temperature=501.504 | | Etotal =-8916.027 grad(E)=34.656 E(BOND)=2278.079 E(ANGL)=2031.689 | | E(DIHE)=1574.578 E(IMPR)=189.550 E(VDW )=670.870 E(ELEC)=-15713.248 | | E(HARM)=0.000 E(CDIH)=11.350 E(NCS )=0.000 E(NOE )=41.104 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1671.990 E(kin)=7253.657 temperature=500.508 | | Etotal =-8925.647 grad(E)=34.956 E(BOND)=2285.294 E(ANGL)=2014.559 | | E(DIHE)=1564.243 E(IMPR)=182.994 E(VDW )=595.160 E(ELEC)=-15625.365 | | E(HARM)=0.000 E(CDIH)=13.024 E(NCS )=0.000 E(NOE )=44.443 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.754 E(kin)=52.445 temperature=3.619 | | Etotal =59.127 grad(E)=0.285 E(BOND)=55.146 E(ANGL)=36.497 | | E(DIHE)=9.018 E(IMPR)=10.922 E(VDW )=43.719 E(ELEC)=68.054 | | E(HARM)=0.000 E(CDIH)=4.976 E(NCS )=0.000 E(NOE )=7.438 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 300 steps ----------------------------- | E(kin)+E(total)=-1097.289 E(kin)=7265.162 temperature=501.302 | | Etotal =-8362.451 grad(E)=35.655 E(BOND)=2358.811 E(ANGL)=2035.027 | | E(DIHE)=1656.588 E(IMPR)=162.423 E(VDW )=589.309 E(ELEC)=-15219.465 | | E(HARM)=0.000 E(CDIH)=13.838 E(NCS )=0.000 E(NOE )=41.017 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 300 steps ----------------------- | E(kin)+E(total)=374.416 E(kin)=75.440 temperature=5.205 | | Etotal =384.895 grad(E)=0.551 E(BOND)=89.483 E(ANGL)=57.243 | | E(DIHE)=91.655 E(IMPR)=13.242 E(VDW )=99.544 E(ELEC)=280.445 | | E(HARM)=0.000 E(CDIH)=4.631 E(NCS )=0.000 E(NOE )=7.365 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 497536 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 498944 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 500511 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 502221 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 503536 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-1896.594 E(kin)=7193.872 temperature=496.383 | | Etotal =-9090.467 grad(E)=34.865 E(BOND)=2337.211 E(ANGL)=2001.568 | | E(DIHE)=1510.560 E(IMPR)=168.153 E(VDW )=651.670 E(ELEC)=-15835.528 | | E(HARM)=0.000 E(CDIH)=14.596 E(NCS )=0.000 E(NOE )=61.303 | | 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)=-1771.983 E(kin)=7276.107 temperature=502.057 | | Etotal =-9048.090 grad(E)=34.866 E(BOND)=2274.262 E(ANGL)=1992.023 | | E(DIHE)=1549.721 E(IMPR)=169.020 E(VDW )=641.919 E(ELEC)=-15733.896 | | E(HARM)=0.000 E(CDIH)=14.180 E(NCS )=0.000 E(NOE )=44.680 | | 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)=75.448 E(kin)=42.296 temperature=2.918 | | Etotal =81.126 grad(E)=0.206 E(BOND)=65.339 E(ANGL)=32.916 | | E(DIHE)=19.904 E(IMPR)=8.689 E(VDW )=15.543 E(ELEC)=49.845 | | E(HARM)=0.000 E(CDIH)=3.989 E(NCS )=0.000 E(NOE )=5.907 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 350 steps ----------------------------- | E(kin)+E(total)=-1193.674 E(kin)=7266.726 temperature=501.410 | | Etotal =-8460.400 grad(E)=35.542 E(BOND)=2346.732 E(ANGL)=2028.884 | | E(DIHE)=1641.322 E(IMPR)=163.365 E(VDW )=596.825 E(ELEC)=-15292.955 | | E(HARM)=0.000 E(CDIH)=13.887 E(NCS )=0.000 E(NOE )=41.540 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 350 steps ----------------------- | E(kin)+E(total)=420.374 E(kin)=71.753 temperature=4.951 | | Etotal =430.679 grad(E)=0.585 E(BOND)=91.370 E(ANGL)=56.479 | | E(DIHE)=93.036 E(IMPR)=12.901 E(VDW )=94.164 E(ELEC)=316.502 | | E(HARM)=0.000 E(CDIH)=4.546 E(NCS )=0.000 E(NOE )=7.288 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 505029 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 506340 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 507879 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 509178 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 510840 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-1887.403 E(kin)=7244.408 temperature=499.870 | | Etotal =-9131.811 grad(E)=34.578 E(BOND)=2287.986 E(ANGL)=2014.760 | | E(DIHE)=1525.505 E(IMPR)=184.487 E(VDW )=627.088 E(ELEC)=-15821.003 | | E(HARM)=0.000 E(CDIH)=5.990 E(NCS )=0.000 E(NOE )=43.378 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1888.604 E(kin)=7245.951 temperature=499.976 | | Etotal =-9134.555 grad(E)=34.761 E(BOND)=2268.722 E(ANGL)=2001.304 | | E(DIHE)=1510.587 E(IMPR)=177.421 E(VDW )=607.504 E(ELEC)=-15760.548 | | E(HARM)=0.000 E(CDIH)=10.482 E(NCS )=0.000 E(NOE )=49.973 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.422 E(kin)=43.695 temperature=3.015 | | Etotal =46.620 grad(E)=0.269 E(BOND)=64.994 E(ANGL)=35.988 | | E(DIHE)=6.121 E(IMPR)=7.043 E(VDW )=22.313 E(ELEC)=69.286 | | E(HARM)=0.000 E(CDIH)=2.679 E(NCS )=0.000 E(NOE )=7.734 | | E(COUP)=0.000 E(CARB)=0.000 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)=-1280.540 E(kin)=7264.129 temperature=501.231 | | Etotal =-8544.669 grad(E)=35.444 E(BOND)=2336.981 E(ANGL)=2025.437 | | E(DIHE)=1624.980 E(IMPR)=165.122 E(VDW )=598.160 E(ELEC)=-15351.404 | | E(HARM)=0.000 E(CDIH)=13.461 E(NCS )=0.000 E(NOE )=42.594 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 400 steps ----------------------- | E(kin)+E(total)=455.530 E(kin)=69.215 temperature=4.776 | | Etotal =460.738 grad(E)=0.613 E(BOND)=92.188 E(ANGL)=55.102 | | E(DIHE)=97.199 E(IMPR)=13.169 E(VDW )=88.505 E(ELEC)=334.912 | | E(HARM)=0.000 E(CDIH)=4.500 E(NCS )=0.000 E(NOE )=7.857 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 511902 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 513184 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 514457 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 516242 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 518005 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-1836.424 E(kin)=7257.294 temperature=500.759 | | Etotal =-9093.718 grad(E)=34.773 E(BOND)=2314.395 E(ANGL)=2038.643 | | E(DIHE)=1531.956 E(IMPR)=188.585 E(VDW )=582.899 E(ELEC)=-15806.510 | | E(HARM)=0.000 E(CDIH)=8.763 E(NCS )=0.000 E(NOE )=47.551 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1896.302 E(kin)=7240.060 temperature=499.570 | | Etotal =-9136.362 grad(E)=34.769 E(BOND)=2268.254 E(ANGL)=2026.843 | | E(DIHE)=1542.921 E(IMPR)=183.413 E(VDW )=605.031 E(ELEC)=-15815.374 | | E(HARM)=0.000 E(CDIH)=12.266 E(NCS )=0.000 E(NOE )=40.284 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.998 E(kin)=51.418 temperature=3.548 | | Etotal =59.238 grad(E)=0.261 E(BOND)=67.174 E(ANGL)=43.321 | | E(DIHE)=13.786 E(IMPR)=6.135 E(VDW )=19.293 E(ELEC)=52.248 | | E(HARM)=0.000 E(CDIH)=3.789 E(NCS )=0.000 E(NOE )=4.954 | | 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 450 steps ----------------------------- | E(kin)+E(total)=-1348.958 E(kin)=7261.454 temperature=501.046 | | Etotal =-8610.413 grad(E)=35.369 E(BOND)=2329.345 E(ANGL)=2025.593 | | E(DIHE)=1615.862 E(IMPR)=167.154 E(VDW )=598.923 E(ELEC)=-15402.956 | | E(HARM)=0.000 E(CDIH)=13.329 E(NCS )=0.000 E(NOE )=42.338 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 450 steps ----------------------- | E(kin)+E(total)=471.169 E(kin)=67.893 temperature=4.685 | | Etotal =472.928 grad(E)=0.622 E(BOND)=92.316 E(ANGL)=53.922 | | E(DIHE)=95.311 E(IMPR)=13.834 E(VDW )=83.719 E(ELEC)=348.235 | | E(HARM)=0.000 E(CDIH)=4.442 E(NCS )=0.000 E(NOE )=7.624 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 519577 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 521239 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 522955 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 524608 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-1992.306 E(kin)=7245.580 temperature=499.951 | | Etotal =-9237.886 grad(E)=34.587 E(BOND)=2304.652 E(ANGL)=1953.131 | | E(DIHE)=1499.793 E(IMPR)=174.134 E(VDW )=564.561 E(ELEC)=-15791.042 | | E(HARM)=0.000 E(CDIH)=9.562 E(NCS )=0.000 E(NOE )=47.323 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1904.659 E(kin)=7265.817 temperature=501.347 | | Etotal =-9170.476 grad(E)=34.849 E(BOND)=2268.283 E(ANGL)=2003.083 | | E(DIHE)=1526.040 E(IMPR)=168.607 E(VDW )=522.687 E(ELEC)=-15714.001 | | E(HARM)=0.000 E(CDIH)=13.273 E(NCS )=0.000 E(NOE )=41.551 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=54.273 E(kin)=44.320 temperature=3.058 | | Etotal =68.630 grad(E)=0.212 E(BOND)=65.134 E(ANGL)=39.835 | | E(DIHE)=8.475 E(IMPR)=6.302 E(VDW )=32.512 E(ELEC)=56.870 | | E(HARM)=0.000 E(CDIH)=4.732 E(NCS )=0.000 E(NOE )=6.541 | | 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 500 steps ----------------------------- | E(kin)+E(total)=-1404.528 E(kin)=7261.891 temperature=501.076 | | Etotal =-8666.419 grad(E)=35.317 E(BOND)=2323.238 E(ANGL)=2023.342 | | E(DIHE)=1606.880 E(IMPR)=167.300 E(VDW )=591.300 E(ELEC)=-15434.061 | | E(HARM)=0.000 E(CDIH)=13.323 E(NCS )=0.000 E(NOE )=42.259 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 500 steps ----------------------- | E(kin)+E(total)=477.375 E(kin)=65.929 temperature=4.549 | | Etotal =479.579 grad(E)=0.614 E(BOND)=91.814 E(ANGL)=53.114 | | E(DIHE)=94.388 E(IMPR)=13.282 E(VDW )=83.287 E(ELEC)=343.761 | | E(HARM)=0.000 E(CDIH)=4.472 E(NCS )=0.000 E(NOE )=7.526 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 526161 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 527647 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 529307 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 530901 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 532324 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-2130.636 E(kin)=7285.159 temperature=502.682 | | Etotal =-9415.795 grad(E)=34.576 E(BOND)=2342.264 E(ANGL)=1958.661 | | E(DIHE)=1513.342 E(IMPR)=179.792 E(VDW )=582.187 E(ELEC)=-16066.350 | | E(HARM)=0.000 E(CDIH)=12.841 E(NCS )=0.000 E(NOE )=61.467 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2041.748 E(kin)=7264.448 temperature=501.253 | | Etotal =-9306.196 grad(E)=34.724 E(BOND)=2263.658 E(ANGL)=1988.471 | | E(DIHE)=1504.737 E(IMPR)=173.018 E(VDW )=574.239 E(ELEC)=-15881.667 | | E(HARM)=0.000 E(CDIH)=17.176 E(NCS )=0.000 E(NOE )=54.172 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=71.704 E(kin)=47.938 temperature=3.308 | | Etotal =87.367 grad(E)=0.171 E(BOND)=56.748 E(ANGL)=23.770 | | E(DIHE)=8.004 E(IMPR)=3.528 E(VDW )=9.573 E(ELEC)=98.455 | | E(HARM)=0.000 E(CDIH)=4.792 E(NCS )=0.000 E(NOE )=5.839 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 550 steps ----------------------------- | E(kin)+E(total)=-1462.457 E(kin)=7262.123 temperature=501.092 | | Etotal =-8724.581 grad(E)=35.263 E(BOND)=2317.822 E(ANGL)=2020.172 | | E(DIHE)=1597.594 E(IMPR)=167.819 E(VDW )=589.749 E(ELEC)=-15474.752 | | E(HARM)=0.000 E(CDIH)=13.673 E(NCS )=0.000 E(NOE )=43.342 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 550 steps ----------------------- | E(kin)+E(total)=491.116 E(kin)=64.505 temperature=4.451 | | Etotal =493.567 grad(E)=0.612 E(BOND)=90.827 E(ANGL)=52.120 | | E(DIHE)=94.695 E(IMPR)=12.814 E(VDW )=79.615 E(ELEC)=353.366 | | E(HARM)=0.000 E(CDIH)=4.637 E(NCS )=0.000 E(NOE )=8.144 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 533891 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 535627 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 537199 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 538631 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-2134.321 E(kin)=7203.084 temperature=497.019 | | Etotal =-9337.405 grad(E)=34.879 E(BOND)=2375.694 E(ANGL)=1947.852 | | E(DIHE)=1529.856 E(IMPR)=172.556 E(VDW )=597.350 E(ELEC)=-16020.277 | | E(HARM)=0.000 E(CDIH)=13.082 E(NCS )=0.000 E(NOE )=46.482 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2162.819 E(kin)=7245.821 temperature=499.968 | | Etotal =-9408.640 grad(E)=34.594 E(BOND)=2258.749 E(ANGL)=1989.430 | | E(DIHE)=1508.306 E(IMPR)=172.176 E(VDW )=555.225 E(ELEC)=-15951.587 | | E(HARM)=0.000 E(CDIH)=15.520 E(NCS )=0.000 E(NOE )=43.541 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.833 E(kin)=32.520 temperature=2.244 | | Etotal =36.691 grad(E)=0.143 E(BOND)=53.773 E(ANGL)=28.233 | | E(DIHE)=8.765 E(IMPR)=2.957 E(VDW )=29.910 E(ELEC)=57.393 | | E(HARM)=0.000 E(CDIH)=4.386 E(NCS )=0.000 E(NOE )=5.903 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 600 steps ----------------------------- | E(kin)+E(total)=-1520.821 E(kin)=7260.765 temperature=500.999 | | Etotal =-8781.586 grad(E)=35.208 E(BOND)=2312.899 E(ANGL)=2017.610 | | E(DIHE)=1590.153 E(IMPR)=168.183 E(VDW )=586.872 E(ELEC)=-15514.489 | | E(HARM)=0.000 E(CDIH)=13.827 E(NCS )=0.000 E(NOE )=43.359 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 600 steps ----------------------- | E(kin)+E(total)=508.531 E(kin)=62.631 temperature=4.322 | | Etotal =509.083 grad(E)=0.616 E(BOND)=89.831 E(ANGL)=51.272 | | E(DIHE)=93.996 E(IMPR)=12.357 E(VDW )=77.304 E(ELEC)=363.463 | | E(HARM)=0.000 E(CDIH)=4.644 E(NCS )=0.000 E(NOE )=7.982 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 540032 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 541275 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 543007 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 544592 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 545953 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-2205.840 E(kin)=7264.064 temperature=501.226 | | Etotal =-9469.905 grad(E)=34.302 E(BOND)=2289.124 E(ANGL)=1952.705 | | E(DIHE)=1500.671 E(IMPR)=158.480 E(VDW )=660.660 E(ELEC)=-16103.597 | | E(HARM)=0.000 E(CDIH)=9.401 E(NCS )=0.000 E(NOE )=62.651 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2162.794 E(kin)=7254.858 temperature=500.591 | | Etotal =-9417.651 grad(E)=34.573 E(BOND)=2261.813 E(ANGL)=1970.395 | | E(DIHE)=1506.512 E(IMPR)=167.983 E(VDW )=639.910 E(ELEC)=-16033.578 | | E(HARM)=0.000 E(CDIH)=16.524 E(NCS )=0.000 E(NOE )=52.790 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.269 E(kin)=39.699 temperature=2.739 | | Etotal =54.328 grad(E)=0.284 E(BOND)=62.212 E(ANGL)=25.342 | | E(DIHE)=17.951 E(IMPR)=6.984 E(VDW )=22.714 E(ELEC)=56.645 | | E(HARM)=0.000 E(CDIH)=3.990 E(NCS )=0.000 E(NOE )=8.116 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 650 steps ----------------------------- | E(kin)+E(total)=-1570.203 E(kin)=7260.310 temperature=500.967 | | Etotal =-8830.514 grad(E)=35.159 E(BOND)=2308.970 E(ANGL)=2013.978 | | E(DIHE)=1583.720 E(IMPR)=168.167 E(VDW )=590.952 E(ELEC)=-15554.418 | | E(HARM)=0.000 E(CDIH)=14.035 E(NCS )=0.000 E(NOE )=44.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 650 steps ----------------------- | E(kin)+E(total)=517.766 E(kin)=61.193 temperature=4.222 | | Etotal =517.865 grad(E)=0.620 E(BOND)=89.061 E(ANGL)=51.325 | | E(DIHE)=93.152 E(IMPR)=12.029 E(VDW )=75.866 E(ELEC)=375.929 | | E(HARM)=0.000 E(CDIH)=4.653 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 547287 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 548315 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 549379 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 550501 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-2199.962 E(kin)=7245.856 temperature=499.970 | | Etotal =-9445.818 grad(E)=34.547 E(BOND)=2319.434 E(ANGL)=2037.143 | | E(DIHE)=1494.005 E(IMPR)=167.360 E(VDW )=663.798 E(ELEC)=-16173.699 | | E(HARM)=0.000 E(CDIH)=12.772 E(NCS )=0.000 E(NOE )=33.368 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2210.544 E(kin)=7245.502 temperature=499.945 | | Etotal =-9456.046 grad(E)=34.561 E(BOND)=2261.991 E(ANGL)=1998.004 | | E(DIHE)=1492.897 E(IMPR)=172.130 E(VDW )=655.930 E(ELEC)=-16095.536 | | E(HARM)=0.000 E(CDIH)=13.366 E(NCS )=0.000 E(NOE )=45.173 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.403 E(kin)=45.926 temperature=3.169 | | Etotal =52.527 grad(E)=0.171 E(BOND)=62.762 E(ANGL)=25.605 | | E(DIHE)=6.356 E(IMPR)=5.367 E(VDW )=35.104 E(ELEC)=50.803 | | E(HARM)=0.000 E(CDIH)=3.905 E(NCS )=0.000 E(NOE )=7.233 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 700 steps ----------------------------- | E(kin)+E(total)=-1615.942 E(kin)=7259.253 temperature=500.894 | | Etotal =-8875.195 grad(E)=35.116 E(BOND)=2305.614 E(ANGL)=2012.837 | | E(DIHE)=1577.232 E(IMPR)=168.450 E(VDW )=595.593 E(ELEC)=-15593.070 | | E(HARM)=0.000 E(CDIH)=13.987 E(NCS )=0.000 E(NOE )=44.162 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 700 steps ----------------------- | E(kin)+E(total)=525.556 E(kin)=60.351 temperature=4.164 | | Etotal =524.574 grad(E)=0.619 E(BOND)=88.278 E(ANGL)=50.098 | | E(DIHE)=92.776 E(IMPR)=11.725 E(VDW )=75.582 E(ELEC)=388.373 | | E(HARM)=0.000 E(CDIH)=4.607 E(NCS )=0.000 E(NOE )=8.306 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 551350 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 552462 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 553575 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 554419 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555299 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-2369.935 E(kin)=7233.035 temperature=499.085 | | Etotal =-9602.970 grad(E)=34.439 E(BOND)=2263.860 E(ANGL)=1920.198 | | E(DIHE)=1509.479 E(IMPR)=171.302 E(VDW )=635.892 E(ELEC)=-16154.933 | | E(HARM)=0.000 E(CDIH)=8.212 E(NCS )=0.000 E(NOE )=43.020 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2309.143 E(kin)=7267.907 temperature=501.491 | | Etotal =-9577.049 grad(E)=34.376 E(BOND)=2248.711 E(ANGL)=1977.710 | | E(DIHE)=1487.823 E(IMPR)=172.454 E(VDW )=668.600 E(ELEC)=-16187.972 | | E(HARM)=0.000 E(CDIH)=13.838 E(NCS )=0.000 E(NOE )=41.787 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.966 E(kin)=52.502 temperature=3.623 | | Etotal =57.339 grad(E)=0.339 E(BOND)=55.911 E(ANGL)=40.315 | | E(DIHE)=12.176 E(IMPR)=5.354 E(VDW )=25.181 E(ELEC)=44.616 | | E(HARM)=0.000 E(CDIH)=4.171 E(NCS )=0.000 E(NOE )=4.155 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 750 steps ----------------------------- | E(kin)+E(total)=-1662.155 E(kin)=7259.830 temperature=500.934 | | Etotal =-8921.985 grad(E)=35.067 E(BOND)=2301.820 E(ANGL)=2010.495 | | E(DIHE)=1571.272 E(IMPR)=168.717 E(VDW )=600.460 E(ELEC)=-15632.730 | | E(HARM)=0.000 E(CDIH)=13.977 E(NCS )=0.000 E(NOE )=44.004 | | 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 750 steps ----------------------- | E(kin)+E(total)=536.503 E(kin)=59.899 temperature=4.133 | | Etotal =536.379 grad(E)=0.632 E(BOND)=87.655 E(ANGL)=50.276 | | E(DIHE)=92.417 E(IMPR)=11.455 E(VDW )=75.536 E(ELEC)=403.648 | | E(HARM)=0.000 E(CDIH)=4.579 E(NCS )=0.000 E(NOE )=8.117 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 556138 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556587 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557246 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557720 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-2272.420 E(kin)=7201.670 temperature=496.921 | | Etotal =-9474.090 grad(E)=34.910 E(BOND)=2261.264 E(ANGL)=2017.412 | | E(DIHE)=1504.934 E(IMPR)=157.797 E(VDW )=540.031 E(ELEC)=-16009.271 | | E(HARM)=0.000 E(CDIH)=18.426 E(NCS )=0.000 E(NOE )=35.317 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2326.843 E(kin)=7234.025 temperature=499.154 | | Etotal =-9560.868 grad(E)=34.402 E(BOND)=2244.282 E(ANGL)=1959.971 | | E(DIHE)=1505.272 E(IMPR)=170.433 E(VDW )=580.981 E(ELEC)=-16078.333 | | E(HARM)=0.000 E(CDIH)=15.914 E(NCS )=0.000 E(NOE )=40.613 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.836 E(kin)=35.390 temperature=2.442 | | Etotal =52.040 grad(E)=0.276 E(BOND)=59.115 E(ANGL)=34.279 | | E(DIHE)=7.355 E(IMPR)=7.315 E(VDW )=36.221 E(ELEC)=63.150 | | E(HARM)=0.000 E(CDIH)=4.375 E(NCS )=0.000 E(NOE )=5.466 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 800 steps ----------------------------- | E(kin)+E(total)=-1703.698 E(kin)=7258.217 temperature=500.823 | | Etotal =-8961.915 grad(E)=35.025 E(BOND)=2298.224 E(ANGL)=2007.337 | | E(DIHE)=1567.147 E(IMPR)=168.824 E(VDW )=599.243 E(ELEC)=-15660.580 | | E(HARM)=0.000 E(CDIH)=14.098 E(NCS )=0.000 E(NOE )=43.792 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 800 steps ----------------------- | E(kin)+E(total)=543.896 E(kin)=59.000 temperature=4.071 | | Etotal =542.040 grad(E)=0.636 E(BOND)=87.267 E(ANGL)=50.918 | | E(DIHE)=90.916 E(IMPR)=11.249 E(VDW )=73.846 E(ELEC)=405.749 | | E(HARM)=0.000 E(CDIH)=4.591 E(NCS )=0.000 E(NOE )=8.020 | | 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 558069 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558470 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558537 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558614 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558714 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-2228.245 E(kin)=7215.250 temperature=497.858 | | Etotal =-9443.494 grad(E)=35.066 E(BOND)=2225.459 E(ANGL)=2013.349 | | E(DIHE)=1490.826 E(IMPR)=185.133 E(VDW )=555.451 E(ELEC)=-15972.105 | | E(HARM)=0.000 E(CDIH)=14.179 E(NCS )=0.000 E(NOE )=44.214 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2275.536 E(kin)=7242.244 temperature=499.721 | | Etotal =-9517.779 grad(E)=34.532 E(BOND)=2247.275 E(ANGL)=1988.534 | | E(DIHE)=1488.861 E(IMPR)=177.275 E(VDW )=546.169 E(ELEC)=-16029.804 | | E(HARM)=0.000 E(CDIH)=15.232 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)=29.173 E(kin)=43.404 temperature=2.995 | | Etotal =51.731 grad(E)=0.267 E(BOND)=54.010 E(ANGL)=27.631 | | E(DIHE)=9.236 E(IMPR)=8.205 E(VDW )=14.687 E(ELEC)=41.944 | | E(HARM)=0.000 E(CDIH)=3.404 E(NCS )=0.000 E(NOE )=8.753 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 850 steps ----------------------------- | E(kin)+E(total)=-1737.336 E(kin)=7257.277 temperature=500.758 | | Etotal =-8994.613 grad(E)=34.996 E(BOND)=2295.227 E(ANGL)=2006.231 | | E(DIHE)=1562.542 E(IMPR)=169.322 E(VDW )=596.121 E(ELEC)=-15682.299 | | E(HARM)=0.000 E(CDIH)=14.165 E(NCS )=0.000 E(NOE )=44.079 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 850 steps ----------------------- | E(kin)+E(total)=544.587 E(kin)=58.319 temperature=4.024 | | Etotal =542.022 grad(E)=0.631 E(BOND)=86.504 E(ANGL)=50.047 | | E(DIHE)=90.132 E(IMPR)=11.270 E(VDW )=72.809 E(ELEC)=403.236 | | E(HARM)=0.000 E(CDIH)=4.537 E(NCS )=0.000 E(NOE )=8.146 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 558742 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558852 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558904 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559063 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-2196.008 E(kin)=7266.539 temperature=501.397 | | Etotal =-9462.547 grad(E)=34.832 E(BOND)=2174.475 E(ANGL)=2039.471 | | E(DIHE)=1503.009 E(IMPR)=183.159 E(VDW )=443.128 E(ELEC)=-15874.033 | | E(HARM)=0.000 E(CDIH)=14.270 E(NCS )=0.000 E(NOE )=53.975 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2212.888 E(kin)=7242.349 temperature=499.728 | | Etotal =-9455.237 grad(E)=34.620 E(BOND)=2255.441 E(ANGL)=1987.414 | | E(DIHE)=1497.587 E(IMPR)=179.966 E(VDW )=478.986 E(ELEC)=-15915.613 | | E(HARM)=0.000 E(CDIH)=13.990 E(NCS )=0.000 E(NOE )=46.993 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.427 E(kin)=41.250 temperature=2.846 | | Etotal =42.969 grad(E)=0.284 E(BOND)=50.100 E(ANGL)=28.891 | | E(DIHE)=8.180 E(IMPR)=7.019 E(VDW )=38.844 E(ELEC)=57.323 | | E(HARM)=0.000 E(CDIH)=4.038 E(NCS )=0.000 E(NOE )=3.845 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 900 steps ----------------------------- | E(kin)+E(total)=-1763.755 E(kin)=7256.448 temperature=500.701 | | Etotal =-9020.203 grad(E)=34.975 E(BOND)=2293.017 E(ANGL)=2005.186 | | E(DIHE)=1558.933 E(IMPR)=169.913 E(VDW )=589.613 E(ELEC)=-15695.261 | | E(HARM)=0.000 E(CDIH)=14.155 E(NCS )=0.000 E(NOE )=44.241 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 900 steps ----------------------- | E(kin)+E(total)=540.357 E(kin)=57.606 temperature=3.975 | | Etotal =537.310 grad(E)=0.623 E(BOND)=85.380 E(ANGL)=49.300 | | E(DIHE)=88.868 E(IMPR)=11.341 E(VDW )=76.226 E(ELEC)=395.733 | | E(HARM)=0.000 E(CDIH)=4.511 E(NCS )=0.000 E(NOE )=7.996 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 558994 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558979 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558951 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559179 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559229 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-2350.075 E(kin)=7211.478 temperature=497.598 | | Etotal =-9561.553 grad(E)=34.824 E(BOND)=2191.206 E(ANGL)=1914.954 | | E(DIHE)=1511.126 E(IMPR)=181.023 E(VDW )=479.522 E(ELEC)=-15905.237 | | E(HARM)=0.000 E(CDIH)=6.598 E(NCS )=0.000 E(NOE )=59.256 | | 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)=-2291.391 E(kin)=7264.312 temperature=501.243 | | Etotal =-9555.703 grad(E)=34.557 E(BOND)=2242.312 E(ANGL)=1988.220 | | E(DIHE)=1499.777 E(IMPR)=176.153 E(VDW )=468.608 E(ELEC)=-15999.524 | | E(HARM)=0.000 E(CDIH)=12.373 E(NCS )=0.000 E(NOE )=56.377 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=60.190 E(kin)=40.767 temperature=2.813 | | Etotal =66.120 grad(E)=0.220 E(BOND)=48.952 E(ANGL)=33.026 | | E(DIHE)=6.053 E(IMPR)=4.570 E(VDW )=26.419 E(ELEC)=69.912 | | E(HARM)=0.000 E(CDIH)=3.210 E(NCS )=0.000 E(NOE )=7.487 | | 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 950 steps ----------------------------- | E(kin)+E(total)=-1791.526 E(kin)=7256.862 temperature=500.729 | | Etotal =-9048.387 grad(E)=34.953 E(BOND)=2290.348 E(ANGL)=2004.293 | | E(DIHE)=1555.819 E(IMPR)=170.241 E(VDW )=583.244 E(ELEC)=-15711.275 | | E(HARM)=0.000 E(CDIH)=14.061 E(NCS )=0.000 E(NOE )=44.880 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 950 steps ----------------------- | E(kin)+E(total)=539.157 E(kin)=56.871 temperature=3.924 | | Etotal =536.689 grad(E)=0.616 E(BOND)=84.619 E(ANGL)=48.727 | | E(DIHE)=87.512 E(IMPR)=11.176 E(VDW )=79.192 E(ELEC)=391.453 | | E(HARM)=0.000 E(CDIH)=4.470 E(NCS )=0.000 E(NOE )=8.418 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 559627 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559891 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560043 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560509 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560790 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-2244.965 E(kin)=7239.301 temperature=499.518 | | Etotal =-9484.266 grad(E)=34.698 E(BOND)=2196.218 E(ANGL)=1999.682 | | E(DIHE)=1472.956 E(IMPR)=173.851 E(VDW )=409.763 E(ELEC)=-15801.329 | | E(HARM)=0.000 E(CDIH)=11.987 E(NCS )=0.000 E(NOE )=52.606 | | 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)=-2257.237 E(kin)=7233.885 temperature=499.144 | | Etotal =-9491.121 grad(E)=34.564 E(BOND)=2236.908 E(ANGL)=1983.211 | | E(DIHE)=1492.920 E(IMPR)=179.019 E(VDW )=443.667 E(ELEC)=-15886.670 | | E(HARM)=0.000 E(CDIH)=13.276 E(NCS )=0.000 E(NOE )=46.549 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=53.642 E(kin)=50.012 temperature=3.451 | | Etotal =63.424 grad(E)=0.335 E(BOND)=57.991 E(ANGL)=41.616 | | E(DIHE)=10.262 E(IMPR)=4.119 E(VDW )=13.256 E(ELEC)=43.949 | | E(HARM)=0.000 E(CDIH)=4.129 E(NCS )=0.000 E(NOE )=5.536 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1000 steps ----------------------------- | E(kin)+E(total)=-1814.811 E(kin)=7255.713 temperature=500.650 | | Etotal =-9070.524 grad(E)=34.934 E(BOND)=2287.676 E(ANGL)=2003.239 | | E(DIHE)=1552.674 E(IMPR)=170.680 E(VDW )=576.266 E(ELEC)=-15720.045 | | E(HARM)=0.000 E(CDIH)=14.022 E(NCS )=0.000 E(NOE )=44.963 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1000 steps ----------------------- | E(kin)+E(total)=535.352 E(kin)=56.769 temperature=3.917 | | Etotal =532.114 grad(E)=0.611 E(BOND)=84.298 E(ANGL)=48.614 | | E(DIHE)=86.421 E(IMPR)=11.098 E(VDW )=83.018 E(ELEC)=383.577 | | E(HARM)=0.000 E(CDIH)=4.457 E(NCS )=0.000 E(NOE )=8.306 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 561033 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561466 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561687 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561918 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-2249.283 E(kin)=7193.178 temperature=496.335 | | Etotal =-9442.461 grad(E)=34.859 E(BOND)=2264.074 E(ANGL)=1937.325 | | E(DIHE)=1482.248 E(IMPR)=173.107 E(VDW )=411.922 E(ELEC)=-15763.962 | | E(HARM)=0.000 E(CDIH)=8.033 E(NCS )=0.000 E(NOE )=44.792 | | 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)=-2274.841 E(kin)=7245.816 temperature=499.967 | | Etotal =-9520.658 grad(E)=34.602 E(BOND)=2241.782 E(ANGL)=1975.310 | | E(DIHE)=1476.483 E(IMPR)=169.670 E(VDW )=371.016 E(ELEC)=-15811.235 | | E(HARM)=0.000 E(CDIH)=13.988 E(NCS )=0.000 E(NOE )=42.328 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.138 E(kin)=42.497 temperature=2.932 | | Etotal =48.249 grad(E)=0.319 E(BOND)=57.479 E(ANGL)=45.571 | | E(DIHE)=5.905 E(IMPR)=5.064 E(VDW )=20.458 E(ELEC)=43.417 | | E(HARM)=0.000 E(CDIH)=4.321 E(NCS )=0.000 E(NOE )=9.230 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1050 steps ----------------------------- | E(kin)+E(total)=-1836.717 E(kin)=7255.242 temperature=500.618 | | Etotal =-9091.959 grad(E)=34.918 E(BOND)=2285.491 E(ANGL)=2001.909 | | E(DIHE)=1549.046 E(IMPR)=170.632 E(VDW )=566.492 E(ELEC)=-15724.387 | | E(HARM)=0.000 E(CDIH)=14.020 E(NCS )=0.000 E(NOE )=44.838 | | 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 1050 steps ----------------------- | E(kin)+E(total)=531.580 E(kin)=56.211 temperature=3.879 | | Etotal =528.169 grad(E)=0.604 E(BOND)=83.789 E(ANGL)=48.837 | | E(DIHE)=85.895 E(IMPR)=10.889 E(VDW )=92.164 E(ELEC)=374.956 | | E(HARM)=0.000 E(CDIH)=4.450 E(NCS )=0.000 E(NOE )=8.371 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 562306 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562687 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563045 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563518 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-2380.601 E(kin)=7326.829 temperature=505.557 | | Etotal =-9707.429 grad(E)=34.180 E(BOND)=2224.097 E(ANGL)=1902.018 | | E(DIHE)=1504.986 E(IMPR)=171.754 E(VDW )=494.666 E(ELEC)=-16068.271 | | E(HARM)=0.000 E(CDIH)=11.371 E(NCS )=0.000 E(NOE )=51.949 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2275.128 E(kin)=7265.530 temperature=501.327 | | Etotal =-9540.658 grad(E)=34.532 E(BOND)=2240.502 E(ANGL)=1960.144 | | E(DIHE)=1497.531 E(IMPR)=174.652 E(VDW )=489.138 E(ELEC)=-15963.116 | | E(HARM)=0.000 E(CDIH)=14.705 E(NCS )=0.000 E(NOE )=45.786 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.663 E(kin)=49.880 temperature=3.442 | | Etotal =74.181 grad(E)=0.314 E(BOND)=55.198 E(ANGL)=34.155 | | E(DIHE)=7.054 E(IMPR)=1.671 E(VDW )=38.500 E(ELEC)=88.058 | | E(HARM)=0.000 E(CDIH)=7.129 E(NCS )=0.000 E(NOE )=4.191 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1100 steps ----------------------------- | E(kin)+E(total)=-1856.645 E(kin)=7255.709 temperature=500.650 | | Etotal =-9112.354 grad(E)=34.901 E(BOND)=2283.446 E(ANGL)=2000.011 | | E(DIHE)=1546.705 E(IMPR)=170.815 E(VDW )=562.976 E(ELEC)=-15735.238 | | E(HARM)=0.000 E(CDIH)=14.052 E(NCS )=0.000 E(NOE )=44.881 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1100 steps ----------------------- | E(kin)+E(total)=527.396 E(kin)=55.980 temperature=3.863 | | Etotal =524.660 grad(E)=0.600 E(BOND)=83.233 E(ANGL)=49.044 | | E(DIHE)=84.616 E(IMPR)=10.677 E(VDW )=91.843 E(ELEC)=370.171 | | E(HARM)=0.000 E(CDIH)=4.608 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 563478 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563772 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564095 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564049 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564341 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-2309.896 E(kin)=7248.629 temperature=500.161 | | Etotal =-9558.525 grad(E)=34.247 E(BOND)=2220.113 E(ANGL)=1997.172 | | E(DIHE)=1486.514 E(IMPR)=170.707 E(VDW )=495.731 E(ELEC)=-15987.779 | | E(HARM)=0.000 E(CDIH)=19.991 E(NCS )=0.000 E(NOE )=39.028 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2374.114 E(kin)=7234.788 temperature=499.206 | | Etotal =-9608.902 grad(E)=34.419 E(BOND)=2230.909 E(ANGL)=1965.177 | | E(DIHE)=1499.239 E(IMPR)=170.595 E(VDW )=472.842 E(ELEC)=-16003.600 | | E(HARM)=0.000 E(CDIH)=12.708 E(NCS )=0.000 E(NOE )=43.228 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.209 E(kin)=39.570 temperature=2.730 | | Etotal =60.616 grad(E)=0.286 E(BOND)=47.922 E(ANGL)=31.547 | | E(DIHE)=7.082 E(IMPR)=3.530 E(VDW )=27.181 E(ELEC)=79.897 | | E(HARM)=0.000 E(CDIH)=3.324 E(NCS )=0.000 E(NOE )=4.657 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1150 steps ----------------------------- | E(kin)+E(total)=-1879.144 E(kin)=7254.800 temperature=500.587 | | Etotal =-9133.943 grad(E)=34.880 E(BOND)=2281.162 E(ANGL)=1998.496 | | E(DIHE)=1544.641 E(IMPR)=170.805 E(VDW )=559.057 E(ELEC)=-15746.906 | | E(HARM)=0.000 E(CDIH)=13.993 E(NCS )=0.000 E(NOE )=44.809 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1150 steps ----------------------- | E(kin)+E(total)=526.558 E(kin)=55.532 temperature=3.832 | | Etotal =523.176 grad(E)=0.598 E(BOND)=82.712 E(ANGL)=48.933 | | E(DIHE)=83.334 E(IMPR)=10.469 E(VDW )=91.861 E(ELEC)=366.527 | | E(HARM)=0.000 E(CDIH)=4.568 E(NCS )=0.000 E(NOE )=8.114 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 564688 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564623 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565196 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565462 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-2097.969 E(kin)=7325.629 temperature=505.474 | | Etotal =-9423.597 grad(E)=34.410 E(BOND)=2225.453 E(ANGL)=2059.199 | | E(DIHE)=1498.932 E(IMPR)=173.214 E(VDW )=369.420 E(ELEC)=-15794.045 | | E(HARM)=0.000 E(CDIH)=8.265 E(NCS )=0.000 E(NOE )=35.964 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2181.299 E(kin)=7222.546 temperature=498.361 | | Etotal =-9403.845 grad(E)=34.614 E(BOND)=2243.175 E(ANGL)=2037.740 | | E(DIHE)=1511.563 E(IMPR)=179.538 E(VDW )=452.355 E(ELEC)=-15883.037 | | E(HARM)=0.000 E(CDIH)=10.488 E(NCS )=0.000 E(NOE )=44.333 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=70.400 E(kin)=37.065 temperature=2.558 | | Etotal =69.451 grad(E)=0.244 E(BOND)=34.887 E(ANGL)=24.615 | | E(DIHE)=11.685 E(IMPR)=7.751 E(VDW )=57.052 E(ELEC)=106.760 | | E(HARM)=0.000 E(CDIH)=2.588 E(NCS )=0.000 E(NOE )=5.533 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1200 steps ----------------------------- | E(kin)+E(total)=-1891.734 E(kin)=7253.456 temperature=500.494 | | Etotal =-9145.189 grad(E)=34.869 E(BOND)=2279.579 E(ANGL)=2000.131 | | E(DIHE)=1543.263 E(IMPR)=171.169 E(VDW )=554.611 E(ELEC)=-15752.578 | | E(HARM)=0.000 E(CDIH)=13.847 E(NCS )=0.000 E(NOE )=44.789 | | 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 1200 steps ----------------------- | E(kin)+E(total)=519.195 E(kin)=55.264 temperature=3.813 | | Etotal =515.188 grad(E)=0.589 E(BOND)=81.636 E(ANGL)=48.800 | | E(DIHE)=81.881 E(IMPR)=10.515 E(VDW )=93.151 E(ELEC)=360.498 | | E(HARM)=0.000 E(CDIH)=4.557 E(NCS )=0.000 E(NOE )=8.024 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 565808 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565827 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565836 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566244 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566554 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-2172.225 E(kin)=7250.582 temperature=500.296 | | Etotal =-9422.808 grad(E)=34.383 E(BOND)=2238.001 E(ANGL)=1958.410 | | E(DIHE)=1508.301 E(IMPR)=183.243 E(VDW )=388.350 E(ELEC)=-15743.070 | | E(HARM)=0.000 E(CDIH)=16.465 E(NCS )=0.000 E(NOE )=27.492 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2208.893 E(kin)=7253.801 temperature=500.518 | | Etotal =-9462.694 grad(E)=34.502 E(BOND)=2239.739 E(ANGL)=1977.077 | | E(DIHE)=1513.355 E(IMPR)=181.044 E(VDW )=411.714 E(ELEC)=-15841.149 | | E(HARM)=0.000 E(CDIH)=13.454 E(NCS )=0.000 E(NOE )=42.072 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.344 E(kin)=49.471 temperature=3.414 | | Etotal =49.820 grad(E)=0.314 E(BOND)=55.296 E(ANGL)=39.861 | | E(DIHE)=10.913 E(IMPR)=3.169 E(VDW )=53.547 E(ELEC)=69.589 | | E(HARM)=0.000 E(CDIH)=3.720 E(NCS )=0.000 E(NOE )=8.135 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1250 steps ----------------------------- | E(kin)+E(total)=-1904.420 E(kin)=7253.470 temperature=500.495 | | Etotal =-9157.890 grad(E)=34.854 E(BOND)=2277.985 E(ANGL)=1999.209 | | E(DIHE)=1542.066 E(IMPR)=171.564 E(VDW )=548.895 E(ELEC)=-15756.121 | | E(HARM)=0.000 E(CDIH)=13.831 E(NCS )=0.000 E(NOE )=44.680 | | 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 1250 steps ----------------------- | E(kin)+E(total)=512.545 E(kin)=55.044 temperature=3.798 | | Etotal =508.696 grad(E)=0.585 E(BOND)=81.124 E(ANGL)=48.684 | | E(DIHE)=80.470 E(IMPR)=10.502 E(VDW )=96.066 E(ELEC)=353.915 | | E(HARM)=0.000 E(CDIH)=4.527 E(NCS )=0.000 E(NOE )=8.046 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 566827 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567107 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567336 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567496 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-2120.920 E(kin)=7200.611 temperature=496.848 | | Etotal =-9321.531 grad(E)=34.814 E(BOND)=2339.716 E(ANGL)=2012.662 | | E(DIHE)=1509.053 E(IMPR)=171.819 E(VDW )=416.028 E(ELEC)=-15831.350 | | E(HARM)=0.000 E(CDIH)=18.395 E(NCS )=0.000 E(NOE )=42.146 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2111.101 E(kin)=7240.376 temperature=499.592 | | Etotal =-9351.477 grad(E)=34.568 E(BOND)=2240.048 E(ANGL)=2002.147 | | E(DIHE)=1499.913 E(IMPR)=175.183 E(VDW )=439.404 E(ELEC)=-15769.121 | | E(HARM)=0.000 E(CDIH)=16.381 E(NCS )=0.000 E(NOE )=44.568 | | 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)=54.492 E(kin)=52.553 temperature=3.626 | | Etotal =69.849 grad(E)=0.305 E(BOND)=61.867 E(ANGL)=41.111 | | E(DIHE)=5.012 E(IMPR)=3.507 E(VDW )=21.911 E(ELEC)=49.014 | | E(HARM)=0.000 E(CDIH)=4.072 E(NCS )=0.000 E(NOE )=9.139 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1300 steps ----------------------------- | E(kin)+E(total)=-1912.369 E(kin)=7252.966 temperature=500.461 | | Etotal =-9165.335 grad(E)=34.843 E(BOND)=2276.526 E(ANGL)=1999.322 | | E(DIHE)=1540.445 E(IMPR)=171.703 E(VDW )=544.684 E(ELEC)=-15756.621 | | E(HARM)=0.000 E(CDIH)=13.929 E(NCS )=0.000 E(NOE )=44.676 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1300 steps ----------------------- | E(kin)+E(total)=504.274 E(kin)=55.008 temperature=3.796 | | Etotal =500.392 grad(E)=0.580 E(BOND)=80.799 E(ANGL)=48.418 | | E(DIHE)=79.329 E(IMPR)=10.345 E(VDW )=96.621 E(ELEC)=347.184 | | E(HARM)=0.000 E(CDIH)=4.537 E(NCS )=0.000 E(NOE )=8.091 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 567560 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567793 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567926 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567910 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-2177.239 E(kin)=7230.978 temperature=498.943 | | Etotal =-9408.217 grad(E)=34.440 E(BOND)=2249.339 E(ANGL)=1968.468 | | E(DIHE)=1508.759 E(IMPR)=176.938 E(VDW )=456.136 E(ELEC)=-15819.609 | | E(HARM)=0.000 E(CDIH)=15.344 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2151.103 E(kin)=7253.532 temperature=500.500 | | Etotal =-9404.634 grad(E)=34.465 E(BOND)=2240.783 E(ANGL)=2017.340 | | E(DIHE)=1506.978 E(IMPR)=180.670 E(VDW )=458.372 E(ELEC)=-15860.751 | | E(HARM)=0.000 E(CDIH)=17.179 E(NCS )=0.000 E(NOE )=34.796 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.047 E(kin)=35.658 temperature=2.460 | | Etotal =39.488 grad(E)=0.183 E(BOND)=49.513 E(ANGL)=41.002 | | E(DIHE)=9.170 E(IMPR)=4.795 E(VDW )=31.292 E(ELEC)=76.447 | | E(HARM)=0.000 E(CDIH)=5.122 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 1350 steps ----------------------------- | E(kin)+E(total)=-1921.211 E(kin)=7252.987 temperature=500.462 | | Etotal =-9174.198 grad(E)=34.829 E(BOND)=2275.202 E(ANGL)=1999.989 | | E(DIHE)=1539.206 E(IMPR)=172.035 E(VDW )=541.487 E(ELEC)=-15760.478 | | E(HARM)=0.000 E(CDIH)=14.050 E(NCS )=0.000 E(NOE )=44.310 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1350 steps ----------------------- | E(kin)+E(total)=496.920 E(kin)=54.414 temperature=3.755 | | Etotal =493.172 grad(E)=0.574 E(BOND)=80.144 E(ANGL)=48.284 | | E(DIHE)=78.122 E(IMPR)=10.333 E(VDW )=96.394 E(ELEC)=341.578 | | E(HARM)=0.000 E(CDIH)=4.601 E(NCS )=0.000 E(NOE )=8.175 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 567847 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567806 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568142 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568171 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568152 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-2142.102 E(kin)=7326.561 temperature=505.539 | | Etotal =-9468.663 grad(E)=34.428 E(BOND)=2251.161 E(ANGL)=1977.411 | | E(DIHE)=1484.099 E(IMPR)=197.709 E(VDW )=426.731 E(ELEC)=-15875.731 | | E(HARM)=0.000 E(CDIH)=15.304 E(NCS )=0.000 E(NOE )=54.653 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2164.206 E(kin)=7243.930 temperature=499.837 | | Etotal =-9408.135 grad(E)=34.511 E(BOND)=2232.541 E(ANGL)=1982.747 | | E(DIHE)=1491.618 E(IMPR)=180.062 E(VDW )=407.285 E(ELEC)=-15765.946 | | E(HARM)=0.000 E(CDIH)=16.730 E(NCS )=0.000 E(NOE )=46.828 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.150 E(kin)=33.469 temperature=2.309 | | Etotal =38.982 grad(E)=0.191 E(BOND)=43.815 E(ANGL)=32.620 | | E(DIHE)=16.291 E(IMPR)=6.671 E(VDW )=23.981 E(ELEC)=44.984 | | E(HARM)=0.000 E(CDIH)=3.750 E(NCS )=0.000 E(NOE )=4.946 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1400 steps ----------------------------- | E(kin)+E(total)=-1929.890 E(kin)=7252.663 temperature=500.440 | | Etotal =-9182.553 grad(E)=34.818 E(BOND)=2273.679 E(ANGL)=1999.374 | | E(DIHE)=1537.506 E(IMPR)=172.322 E(VDW )=536.694 E(ELEC)=-15760.673 | | E(HARM)=0.000 E(CDIH)=14.146 E(NCS )=0.000 E(NOE )=44.400 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1400 steps ----------------------- | E(kin)+E(total)=490.067 E(kin)=53.833 temperature=3.715 | | Etotal =486.283 grad(E)=0.568 E(BOND)=79.529 E(ANGL)=47.920 | | E(DIHE)=77.282 E(IMPR)=10.333 E(VDW )=97.983 E(ELEC)=335.532 | | E(HARM)=0.000 E(CDIH)=4.601 E(NCS )=0.000 E(NOE )=8.095 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 568330 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568363 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568403 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568656 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-2284.278 E(kin)=7284.759 temperature=502.654 | | Etotal =-9569.037 grad(E)=34.457 E(BOND)=2236.641 E(ANGL)=1945.681 | | E(DIHE)=1482.739 E(IMPR)=162.763 E(VDW )=351.001 E(ELEC)=-15808.515 | | E(HARM)=0.000 E(CDIH)=15.359 E(NCS )=0.000 E(NOE )=45.293 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2234.287 E(kin)=7263.568 temperature=501.192 | | Etotal =-9497.854 grad(E)=34.482 E(BOND)=2225.499 E(ANGL)=1992.738 | | E(DIHE)=1484.564 E(IMPR)=175.837 E(VDW )=431.802 E(ELEC)=-15870.727 | | E(HARM)=0.000 E(CDIH)=16.741 E(NCS )=0.000 E(NOE )=45.693 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.513 E(kin)=29.058 temperature=2.005 | | Etotal =39.701 grad(E)=0.173 E(BOND)=43.040 E(ANGL)=29.835 | | E(DIHE)=7.153 E(IMPR)=7.099 E(VDW )=47.702 E(ELEC)=56.748 | | E(HARM)=0.000 E(CDIH)=5.644 E(NCS )=0.000 E(NOE )=5.949 | | 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 1450 steps ----------------------------- | E(kin)+E(total)=-1940.386 E(kin)=7253.039 temperature=500.466 | | Etotal =-9193.426 grad(E)=34.806 E(BOND)=2272.017 E(ANGL)=1999.145 | | E(DIHE)=1535.680 E(IMPR)=172.443 E(VDW )=533.077 E(ELEC)=-15764.468 | | E(HARM)=0.000 E(CDIH)=14.235 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 1450 steps ----------------------- | E(kin)+E(total)=484.780 E(kin)=53.208 temperature=3.671 | | Etotal =481.333 grad(E)=0.563 E(BOND)=79.044 E(ANGL)=47.427 | | E(DIHE)=76.562 E(IMPR)=10.258 E(VDW )=98.562 E(ELEC)=330.476 | | E(HARM)=0.000 E(CDIH)=4.665 E(NCS )=0.000 E(NOE )=8.034 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 568698 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568941 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569079 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569285 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569400 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-2268.007 E(kin)=7237.127 temperature=499.368 | | Etotal =-9505.134 grad(E)=34.384 E(BOND)=2232.419 E(ANGL)=2002.838 | | E(DIHE)=1481.948 E(IMPR)=172.273 E(VDW )=335.482 E(ELEC)=-15782.940 | | E(HARM)=0.000 E(CDIH)=12.934 E(NCS )=0.000 E(NOE )=39.909 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2268.540 E(kin)=7243.057 temperature=499.777 | | Etotal =-9511.598 grad(E)=34.335 E(BOND)=2217.660 E(ANGL)=1975.948 | | E(DIHE)=1481.483 E(IMPR)=168.478 E(VDW )=357.157 E(ELEC)=-15772.616 | | E(HARM)=0.000 E(CDIH)=15.237 E(NCS )=0.000 E(NOE )=45.056 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.000 E(kin)=49.723 temperature=3.431 | | Etotal =59.342 grad(E)=0.331 E(BOND)=48.831 E(ANGL)=24.742 | | E(DIHE)=4.919 E(IMPR)=3.595 E(VDW )=28.176 E(ELEC)=37.890 | | E(HARM)=0.000 E(CDIH)=4.533 E(NCS )=0.000 E(NOE )=4.752 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1500 steps ----------------------------- | E(kin)+E(total)=-1951.325 E(kin)=7252.707 temperature=500.443 | | Etotal =-9204.031 grad(E)=34.790 E(BOND)=2270.205 E(ANGL)=1998.372 | | E(DIHE)=1533.874 E(IMPR)=172.311 E(VDW )=527.213 E(ELEC)=-15764.740 | | E(HARM)=0.000 E(CDIH)=14.268 E(NCS )=0.000 E(NOE )=44.465 | | 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 1500 steps ----------------------- | E(kin)+E(total)=480.309 E(kin)=53.126 temperature=3.666 | | Etotal =476.800 grad(E)=0.563 E(BOND)=78.831 E(ANGL)=47.033 | | E(DIHE)=75.906 E(IMPR)=10.132 E(VDW )=102.051 E(ELEC)=324.998 | | E(HARM)=0.000 E(CDIH)=4.664 E(NCS )=0.000 E(NOE )=7.948 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 569761 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570206 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570475 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570551 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-2306.824 E(kin)=7191.245 temperature=496.202 | | Etotal =-9498.069 grad(E)=34.676 E(BOND)=2267.871 E(ANGL)=2030.903 | | E(DIHE)=1461.360 E(IMPR)=160.386 E(VDW )=413.913 E(ELEC)=-15891.929 | | E(HARM)=0.000 E(CDIH)=11.550 E(NCS )=0.000 E(NOE )=47.876 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2265.778 E(kin)=7250.492 temperature=500.290 | | Etotal =-9516.270 grad(E)=34.413 E(BOND)=2221.737 E(ANGL)=1993.598 | | E(DIHE)=1474.511 E(IMPR)=167.945 E(VDW )=372.563 E(ELEC)=-15808.849 | | E(HARM)=0.000 E(CDIH)=17.409 E(NCS )=0.000 E(NOE )=44.815 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.276 E(kin)=29.060 temperature=2.005 | | Etotal =35.706 grad(E)=0.172 E(BOND)=42.695 E(ANGL)=20.418 | | E(DIHE)=6.314 E(IMPR)=5.340 E(VDW )=17.712 E(ELEC)=46.680 | | E(HARM)=0.000 E(CDIH)=4.146 E(NCS )=0.000 E(NOE )=5.455 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1550 steps ----------------------------- | E(kin)+E(total)=-1961.468 E(kin)=7252.635 temperature=500.438 | | Etotal =-9214.103 grad(E)=34.778 E(BOND)=2268.642 E(ANGL)=1998.218 | | E(DIHE)=1531.959 E(IMPR)=172.170 E(VDW )=522.224 E(ELEC)=-15766.163 | | E(HARM)=0.000 E(CDIH)=14.370 E(NCS )=0.000 E(NOE )=44.476 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1550 steps ----------------------- | E(kin)+E(total)=475.766 E(kin)=52.524 temperature=3.624 | | Etotal =472.323 grad(E)=0.559 E(BOND)=78.397 E(ANGL)=46.420 | | E(DIHE)=75.414 E(IMPR)=10.043 E(VDW )=104.092 E(ELEC)=319.918 | | E(HARM)=0.000 E(CDIH)=4.681 E(NCS )=0.000 E(NOE )=7.880 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 570472 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570585 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570783 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570902 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571350 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-2356.017 E(kin)=7272.124 temperature=501.782 | | Etotal =-9628.141 grad(E)=34.666 E(BOND)=2242.022 E(ANGL)=1960.178 | | E(DIHE)=1470.914 E(IMPR)=171.968 E(VDW )=281.161 E(ELEC)=-15817.083 | | E(HARM)=0.000 E(CDIH)=18.862 E(NCS )=0.000 E(NOE )=43.837 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2342.444 E(kin)=7254.818 temperature=500.588 | | Etotal =-9597.262 grad(E)=34.388 E(BOND)=2222.106 E(ANGL)=1976.741 | | E(DIHE)=1475.070 E(IMPR)=163.605 E(VDW )=339.738 E(ELEC)=-15831.999 | | E(HARM)=0.000 E(CDIH)=12.529 E(NCS )=0.000 E(NOE )=44.949 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.898 E(kin)=30.759 temperature=2.122 | | Etotal =32.909 grad(E)=0.197 E(BOND)=36.842 E(ANGL)=30.514 | | E(DIHE)=8.264 E(IMPR)=2.509 E(VDW )=52.237 E(ELEC)=65.047 | | E(HARM)=0.000 E(CDIH)=4.556 E(NCS )=0.000 E(NOE )=7.902 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1600 steps ----------------------------- | E(kin)+E(total)=-1973.374 E(kin)=7252.703 temperature=500.442 | | Etotal =-9226.077 grad(E)=34.766 E(BOND)=2267.188 E(ANGL)=1997.546 | | E(DIHE)=1530.181 E(IMPR)=171.903 E(VDW )=516.522 E(ELEC)=-15768.220 | | E(HARM)=0.000 E(CDIH)=14.312 E(NCS )=0.000 E(NOE )=44.491 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1600 steps ----------------------- | E(kin)+E(total)=472.955 E(kin)=51.983 temperature=3.587 | | Etotal =469.677 grad(E)=0.555 E(BOND)=77.859 E(ANGL)=46.158 | | E(DIHE)=74.897 E(IMPR)=10.006 E(VDW )=107.657 E(ELEC)=315.298 | | E(HARM)=0.000 E(CDIH)=4.688 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 | ------------------------------------------------------------------------------- NBONDS: found 571649 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572208 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572448 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572875 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-2301.068 E(kin)=7214.348 temperature=497.796 | | Etotal =-9515.416 grad(E)=34.414 E(BOND)=2249.195 E(ANGL)=1981.020 | | E(DIHE)=1445.054 E(IMPR)=187.353 E(VDW )=430.578 E(ELEC)=-15872.967 | | E(HARM)=0.000 E(CDIH)=19.374 E(NCS )=0.000 E(NOE )=44.979 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2348.162 E(kin)=7236.556 temperature=499.328 | | Etotal =-9584.718 grad(E)=34.405 E(BOND)=2222.372 E(ANGL)=1966.100 | | E(DIHE)=1466.337 E(IMPR)=178.292 E(VDW )=360.049 E(ELEC)=-15833.806 | | E(HARM)=0.000 E(CDIH)=14.624 E(NCS )=0.000 E(NOE )=41.314 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.780 E(kin)=36.082 temperature=2.490 | | Etotal =43.329 grad(E)=0.219 E(BOND)=42.509 E(ANGL)=19.956 | | E(DIHE)=14.998 E(IMPR)=5.466 E(VDW )=43.872 E(ELEC)=36.654 | | E(HARM)=0.000 E(CDIH)=3.757 E(NCS )=0.000 E(NOE )=5.360 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1650 steps ----------------------------- | E(kin)+E(total)=-1984.731 E(kin)=7252.214 temperature=500.409 | | Etotal =-9236.945 grad(E)=34.755 E(BOND)=2265.830 E(ANGL)=1996.593 | | E(DIHE)=1528.247 E(IMPR)=172.096 E(VDW )=511.780 E(ELEC)=-15770.207 | | E(HARM)=0.000 E(CDIH)=14.322 E(NCS )=0.000 E(NOE )=44.395 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1650 steps ----------------------- | E(kin)+E(total)=470.157 E(kin)=51.647 temperature=3.564 | | Etotal =466.635 grad(E)=0.551 E(BOND)=77.408 E(ANGL)=45.904 | | E(DIHE)=74.607 E(IMPR)=9.960 E(VDW )=109.620 E(ELEC)=310.753 | | E(HARM)=0.000 E(CDIH)=4.663 E(NCS )=0.000 E(NOE )=7.835 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 573286 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573914 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574266 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574535 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574979 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-2315.415 E(kin)=7235.773 temperature=499.274 | | Etotal =-9551.188 grad(E)=34.759 E(BOND)=2204.057 E(ANGL)=2029.105 | | E(DIHE)=1474.871 E(IMPR)=203.147 E(VDW )=534.814 E(ELEC)=-16047.846 | | E(HARM)=0.000 E(CDIH)=10.140 E(NCS )=0.000 E(NOE )=40.524 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2312.564 E(kin)=7249.864 temperature=500.246 | | Etotal =-9562.428 grad(E)=34.511 E(BOND)=2235.620 E(ANGL)=1960.466 | | E(DIHE)=1463.763 E(IMPR)=186.395 E(VDW )=516.924 E(ELEC)=-15977.062 | | E(HARM)=0.000 E(CDIH)=13.727 E(NCS )=0.000 E(NOE )=37.739 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.170 E(kin)=32.577 temperature=2.248 | | Etotal =35.955 grad(E)=0.188 E(BOND)=37.941 E(ANGL)=27.944 | | E(DIHE)=7.512 E(IMPR)=7.970 E(VDW )=40.124 E(ELEC)=55.734 | | E(HARM)=0.000 E(CDIH)=3.745 E(NCS )=0.000 E(NOE )=4.181 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1700 steps ----------------------------- | E(kin)+E(total)=-1994.373 E(kin)=7252.145 temperature=500.404 | | Etotal =-9246.518 grad(E)=34.748 E(BOND)=2264.941 E(ANGL)=1995.531 | | E(DIHE)=1526.350 E(IMPR)=172.517 E(VDW )=511.931 E(ELEC)=-15776.291 | | E(HARM)=0.000 E(CDIH)=14.304 E(NCS )=0.000 E(NOE )=44.199 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1700 steps ----------------------- | E(kin)+E(total)=466.505 E(kin)=51.190 temperature=3.532 | | Etotal =463.040 grad(E)=0.546 E(BOND)=76.709 E(ANGL)=45.885 | | E(DIHE)=74.316 E(IMPR)=10.197 E(VDW )=108.218 E(ELEC)=308.285 | | E(HARM)=0.000 E(CDIH)=4.640 E(NCS )=0.000 E(NOE )=7.834 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 575218 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575550 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575683 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575373 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-2402.415 E(kin)=7235.485 temperature=499.254 | | Etotal =-9637.900 grad(E)=34.281 E(BOND)=2155.805 E(ANGL)=2053.647 | | E(DIHE)=1451.608 E(IMPR)=187.198 E(VDW )=451.806 E(ELEC)=-15985.725 | | E(HARM)=0.000 E(CDIH)=9.912 E(NCS )=0.000 E(NOE )=37.849 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2377.684 E(kin)=7255.792 temperature=500.656 | | Etotal =-9633.476 grad(E)=34.473 E(BOND)=2227.514 E(ANGL)=1977.372 | | E(DIHE)=1455.711 E(IMPR)=191.525 E(VDW )=490.977 E(ELEC)=-16027.115 | | E(HARM)=0.000 E(CDIH)=11.257 E(NCS )=0.000 E(NOE )=39.283 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.012 E(kin)=44.838 temperature=3.094 | | Etotal =52.788 grad(E)=0.182 E(BOND)=40.229 E(ANGL)=37.480 | | E(DIHE)=7.859 E(IMPR)=6.853 E(VDW )=18.731 E(ELEC)=20.954 | | E(HARM)=0.000 E(CDIH)=3.537 E(NCS )=0.000 E(NOE )=4.601 | | 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 1750 steps ----------------------------- | E(kin)+E(total)=-2005.325 E(kin)=7252.249 temperature=500.411 | | Etotal =-9257.574 grad(E)=34.740 E(BOND)=2263.872 E(ANGL)=1995.012 | | E(DIHE)=1524.332 E(IMPR)=173.060 E(VDW )=511.333 E(ELEC)=-15783.458 | | E(HARM)=0.000 E(CDIH)=14.217 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 1750 steps ----------------------- | E(kin)+E(total)=464.255 E(kin)=51.023 temperature=3.521 | | Etotal =460.994 grad(E)=0.541 E(BOND)=76.166 E(ANGL)=45.766 | | E(DIHE)=74.198 E(IMPR)=10.601 E(VDW )=106.765 E(ELEC)=306.730 | | E(HARM)=0.000 E(CDIH)=4.640 E(NCS )=0.000 E(NOE )=7.803 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 575365 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575488 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575573 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575613 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575724 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-2287.467 E(kin)=7226.330 temperature=498.623 | | Etotal =-9513.797 grad(E)=34.397 E(BOND)=2178.044 E(ANGL)=2019.061 | | E(DIHE)=1466.206 E(IMPR)=172.110 E(VDW )=379.851 E(ELEC)=-15783.521 | | E(HARM)=0.000 E(CDIH)=13.489 E(NCS )=0.000 E(NOE )=40.963 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2341.173 E(kin)=7232.659 temperature=499.059 | | Etotal =-9573.832 grad(E)=34.421 E(BOND)=2228.279 E(ANGL)=2011.386 | | E(DIHE)=1459.701 E(IMPR)=184.510 E(VDW )=443.591 E(ELEC)=-15954.830 | | E(HARM)=0.000 E(CDIH)=12.812 E(NCS )=0.000 E(NOE )=40.718 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.783 E(kin)=35.526 temperature=2.451 | | Etotal =49.861 grad(E)=0.293 E(BOND)=40.625 E(ANGL)=31.060 | | E(DIHE)=5.516 E(IMPR)=7.892 E(VDW )=30.168 E(ELEC)=50.844 | | E(HARM)=0.000 E(CDIH)=3.988 E(NCS )=0.000 E(NOE )=4.906 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1800 steps ----------------------------- | E(kin)+E(total)=-2014.654 E(kin)=7251.705 temperature=500.374 | | Etotal =-9266.359 grad(E)=34.731 E(BOND)=2262.883 E(ANGL)=1995.467 | | E(DIHE)=1522.536 E(IMPR)=173.378 E(VDW )=509.451 E(ELEC)=-15788.218 | | E(HARM)=0.000 E(CDIH)=14.178 E(NCS )=0.000 E(NOE )=43.966 | | E(COUP)=0.000 E(CARB)=0.000 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)=461.113 E(kin)=50.758 temperature=3.502 | | Etotal =457.583 grad(E)=0.538 E(BOND)=75.631 E(ANGL)=45.502 | | E(DIHE)=73.933 E(IMPR)=10.702 E(VDW )=105.978 E(ELEC)=303.866 | | E(HARM)=0.000 E(CDIH)=4.629 E(NCS )=0.000 E(NOE )=7.757 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 575801 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575844 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575942 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576419 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-2329.180 E(kin)=7281.184 temperature=502.408 | | Etotal =-9610.364 grad(E)=34.173 E(BOND)=2181.894 E(ANGL)=1918.192 | | E(DIHE)=1487.811 E(IMPR)=170.557 E(VDW )=373.450 E(ELEC)=-15803.286 | | E(HARM)=0.000 E(CDIH)=16.837 E(NCS )=0.000 E(NOE )=44.182 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2324.156 E(kin)=7252.008 temperature=500.394 | | Etotal =-9576.164 grad(E)=34.458 E(BOND)=2221.722 E(ANGL)=1981.887 | | E(DIHE)=1469.030 E(IMPR)=169.251 E(VDW )=338.729 E(ELEC)=-15812.991 | | E(HARM)=0.000 E(CDIH)=12.949 E(NCS )=0.000 E(NOE )=43.260 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.177 E(kin)=51.401 temperature=3.547 | | Etotal =51.879 grad(E)=0.233 E(BOND)=33.616 E(ANGL)=53.351 | | E(DIHE)=9.083 E(IMPR)=4.379 E(VDW )=18.216 E(ELEC)=20.796 | | E(HARM)=0.000 E(CDIH)=3.584 E(NCS )=0.000 E(NOE )=3.098 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1850 steps ----------------------------- | E(kin)+E(total)=-2023.019 E(kin)=7251.713 temperature=500.374 | | Etotal =-9274.732 grad(E)=34.724 E(BOND)=2261.771 E(ANGL)=1995.100 | | E(DIHE)=1521.090 E(IMPR)=173.266 E(VDW )=504.837 E(ELEC)=-15788.888 | | E(HARM)=0.000 E(CDIH)=14.145 E(NCS )=0.000 E(NOE )=43.947 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1850 steps ----------------------- | E(kin)+E(total)=457.624 E(kin)=50.776 temperature=3.504 | | Etotal =454.225 grad(E)=0.534 E(BOND)=75.104 E(ANGL)=45.784 | | E(DIHE)=73.456 E(IMPR)=10.602 E(VDW )=108.181 E(ELEC)=299.778 | | E(HARM)=0.000 E(CDIH)=4.608 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 | ------------------------------------------------------------------------------- NBONDS: found 576435 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576530 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576650 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576606 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576547 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-2289.718 E(kin)=7284.626 temperature=502.645 | | Etotal =-9574.344 grad(E)=34.354 E(BOND)=2226.685 E(ANGL)=2014.266 | | E(DIHE)=1467.767 E(IMPR)=165.687 E(VDW )=382.612 E(ELEC)=-15885.913 | | E(HARM)=0.000 E(CDIH)=12.397 E(NCS )=0.000 E(NOE )=42.154 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2264.335 E(kin)=7241.635 temperature=499.679 | | Etotal =-9505.970 grad(E)=34.511 E(BOND)=2234.400 E(ANGL)=1991.621 | | E(DIHE)=1483.252 E(IMPR)=169.194 E(VDW )=411.102 E(ELEC)=-15848.952 | | E(HARM)=0.000 E(CDIH)=13.833 E(NCS )=0.000 E(NOE )=39.580 | | 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)=48.022 E(kin)=51.629 temperature=3.562 | | Etotal =64.560 grad(E)=0.324 E(BOND)=42.425 E(ANGL)=37.566 | | E(DIHE)=8.943 E(IMPR)=5.708 E(VDW )=30.932 E(ELEC)=43.959 | | E(HARM)=0.000 E(CDIH)=3.766 E(NCS )=0.000 E(NOE )=6.476 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1900 steps ----------------------------- | E(kin)+E(total)=-2029.369 E(kin)=7251.448 temperature=500.356 | | Etotal =-9280.817 grad(E)=34.718 E(BOND)=2261.050 E(ANGL)=1995.008 | | E(DIHE)=1520.095 E(IMPR)=173.159 E(VDW )=502.370 E(ELEC)=-15790.468 | | E(HARM)=0.000 E(CDIH)=14.137 E(NCS )=0.000 E(NOE )=43.832 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1900 steps ----------------------- | E(kin)+E(total)=453.278 E(kin)=50.824 temperature=3.507 | | Etotal =449.856 grad(E)=0.530 E(BOND)=74.557 E(ANGL)=45.590 | | E(DIHE)=72.750 E(IMPR)=10.523 E(VDW )=107.915 E(ELEC)=296.049 | | E(HARM)=0.000 E(CDIH)=4.588 E(NCS )=0.000 E(NOE )=7.672 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 576569 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576583 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576582 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576337 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-2336.030 E(kin)=7205.367 temperature=497.176 | | Etotal =-9541.397 grad(E)=34.819 E(BOND)=2276.406 E(ANGL)=2009.947 | | E(DIHE)=1475.472 E(IMPR)=171.236 E(VDW )=385.668 E(ELEC)=-15917.329 | | E(HARM)=0.000 E(CDIH)=14.398 E(NCS )=0.000 E(NOE )=42.806 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2320.224 E(kin)=7251.878 temperature=500.385 | | Etotal =-9572.102 grad(E)=34.480 E(BOND)=2231.874 E(ANGL)=2007.603 | | E(DIHE)=1464.034 E(IMPR)=164.519 E(VDW )=457.430 E(ELEC)=-15948.723 | | E(HARM)=0.000 E(CDIH)=12.438 E(NCS )=0.000 E(NOE )=38.722 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.267 E(kin)=47.201 temperature=3.257 | | Etotal =52.296 grad(E)=0.362 E(BOND)=39.331 E(ANGL)=37.716 | | E(DIHE)=7.689 E(IMPR)=2.448 E(VDW )=39.117 E(ELEC)=36.417 | | E(HARM)=0.000 E(CDIH)=2.260 E(NCS )=0.000 E(NOE )=4.727 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1950 steps ----------------------------- | E(kin)+E(total)=-2036.827 E(kin)=7251.459 temperature=500.357 | | Etotal =-9288.286 grad(E)=34.712 E(BOND)=2260.302 E(ANGL)=1995.331 | | E(DIHE)=1518.657 E(IMPR)=172.938 E(VDW )=501.218 E(ELEC)=-15794.526 | | E(HARM)=0.000 E(CDIH)=14.093 E(NCS )=0.000 E(NOE )=43.701 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1950 steps ----------------------- | E(kin)+E(total)=449.806 E(kin)=50.735 temperature=3.501 | | Etotal =446.510 grad(E)=0.528 E(BOND)=74.008 E(ANGL)=45.449 | | E(DIHE)=72.367 E(IMPR)=10.484 E(VDW )=106.942 E(ELEC)=293.356 | | E(HARM)=0.000 E(CDIH)=4.551 E(NCS )=0.000 E(NOE )=7.653 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 576226 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576446 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576418 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576363 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576540 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-2262.500 E(kin)=7258.889 temperature=500.869 | | Etotal =-9521.389 grad(E)=34.715 E(BOND)=2238.638 E(ANGL)=1983.491 | | E(DIHE)=1467.332 E(IMPR)=176.700 E(VDW )=358.983 E(ELEC)=-15797.299 | | E(HARM)=0.000 E(CDIH)=12.517 E(NCS )=0.000 E(NOE )=38.248 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2316.750 E(kin)=7238.937 temperature=499.493 | | Etotal =-9555.687 grad(E)=34.445 E(BOND)=2213.961 E(ANGL)=1988.169 | | E(DIHE)=1470.934 E(IMPR)=169.570 E(VDW )=354.219 E(ELEC)=-15803.175 | | E(HARM)=0.000 E(CDIH)=11.310 E(NCS )=0.000 E(NOE )=39.326 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.695 E(kin)=45.274 temperature=3.124 | | Etotal =53.850 grad(E)=0.366 E(BOND)=42.729 E(ANGL)=43.533 | | E(DIHE)=12.401 E(IMPR)=5.243 E(VDW )=17.287 E(ELEC)=38.145 | | E(HARM)=0.000 E(CDIH)=4.061 E(NCS )=0.000 E(NOE )=4.840 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 2000 steps ----------------------------- | E(kin)+E(total)=-2043.825 E(kin)=7251.146 temperature=500.335 | | Etotal =-9294.971 grad(E)=34.705 E(BOND)=2259.144 E(ANGL)=1995.152 | | E(DIHE)=1517.464 E(IMPR)=172.853 E(VDW )=497.543 E(ELEC)=-15794.742 | | E(HARM)=0.000 E(CDIH)=14.023 E(NCS )=0.000 E(NOE )=43.591 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2000 steps ----------------------- | E(kin)+E(total)=446.313 E(kin)=50.643 temperature=3.494 | | Etotal =442.947 grad(E)=0.526 E(BOND)=73.744 E(ANGL)=45.416 | | E(DIHE)=71.871 E(IMPR)=10.398 E(VDW )=108.097 E(ELEC)=289.732 | | E(HARM)=0.000 E(CDIH)=4.560 E(NCS )=0.000 E(NOE )=7.626 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.04450 13.47661 16.45507 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: 4862 atoms have been selected out of 4862 SELRPN: 4862 atoms have been selected out of 4862 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4862 SELRPN: 0 atoms have been selected out of 4862 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 4862 SELRPN: 779 atoms have been selected out of 4862 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 4862 SELRPN: 779 atoms have been selected out of 4862 SELRPN: 779 atoms have been selected out of 4862 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4862 atoms have been selected out of 4862 SELRPN: 4862 atoms have been selected out of 4862 SELRPN: 4862 atoms have been selected out of 4862 SELRPN: 4862 atoms have been selected out of 4862 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 4862 SELRPN: 11 atoms have been selected out of 4862 SELRPN: 11 atoms have been selected out of 4862 SELRPN: 11 atoms have been selected out of 4862 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 4862 SELRPN: 9 atoms have been selected out of 4862 SELRPN: 9 atoms have been selected out of 4862 SELRPN: 9 atoms have been selected out of 4862 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 4862 SELRPN: 6 atoms have been selected out of 4862 SELRPN: 6 atoms have been selected out of 4862 SELRPN: 6 atoms have been selected out of 4862 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 4862 SELRPN: 6 atoms have been selected out of 4862 SELRPN: 6 atoms have been selected out of 4862 SELRPN: 6 atoms have been selected out of 4862 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4862 SELRPN: 101 atoms have been selected out of 4862 SELRPN: 101 atoms have been selected out of 4862 SELRPN: 96 atoms have been selected out of 4862 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4862 SELRPN: 101 atoms have been selected out of 4862 SELRPN: 101 atoms have been selected out of 4862 SELRPN: 101 atoms have been selected out of 4862 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4862 SELRPN: 101 atoms have been selected out of 4862 SELRPN: 101 atoms have been selected out of 4862 SELRPN: 101 atoms have been selected out of 4862 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4862 SELRPN: 101 atoms have been selected out of 4862 SELRPN: 101 atoms have been selected out of 4862 SELRPN: 101 atoms have been selected out of 4862 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4862 SELRPN: 101 atoms have been selected out of 4862 SELRPN: 101 atoms have been selected out of 4862 SELRPN: 101 atoms have been selected out of 4862 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4862 atoms have been selected out of 4862 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4862 atoms have been selected out of 4862 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4862 atoms have been selected out of 4862 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= 14586 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.04450 13.47661 16.45507 velocity [A/ps] : 0.01240 -0.03073 0.02541 ang. mom. [amu A/ps] : 29380.58521-317677.55296 -59496.56741 kin. ener. [Kcal/mol] : 0.50651 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.04450 13.47661 16.45507 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 12271 exclusions, 4145 interactions(1-4) and 8126 GB exclusions NBONDS: found 576540 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)=-1090.934 E(kin)=7366.073 temperature=508.265 | | Etotal =-8457.008 grad(E)=34.269 E(BOND)=2199.152 E(ANGL)=2038.457 | | E(DIHE)=2445.554 E(IMPR)=247.380 E(VDW )=358.983 E(ELEC)=-15797.299 | | E(HARM)=0.000 E(CDIH)=12.517 E(NCS )=0.000 E(NOE )=38.248 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 576336 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576336 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576670 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576787 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1319.037 E(kin)=7240.259 temperature=499.584 | | Etotal =-8559.296 grad(E)=35.038 E(BOND)=2262.829 E(ANGL)=2072.134 | | E(DIHE)=2311.867 E(IMPR)=236.814 E(VDW )=337.014 E(ELEC)=-15824.001 | | E(HARM)=0.000 E(CDIH)=11.103 E(NCS )=0.000 E(NOE )=32.943 | | 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)=-1210.928 E(kin)=7274.416 temperature=501.941 | | Etotal =-8485.344 grad(E)=35.363 E(BOND)=2283.491 E(ANGL)=2106.586 | | E(DIHE)=2348.687 E(IMPR)=232.150 E(VDW )=348.589 E(ELEC)=-15856.657 | | E(HARM)=0.000 E(CDIH)=12.452 E(NCS )=0.000 E(NOE )=39.357 | | 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)=75.843 E(kin)=50.160 temperature=3.461 | | Etotal =86.487 grad(E)=0.441 E(BOND)=41.857 E(ANGL)=45.932 | | E(DIHE)=32.584 E(IMPR)=6.825 E(VDW )=16.735 E(ELEC)=26.729 | | E(HARM)=0.000 E(CDIH)=3.753 E(NCS )=0.000 E(NOE )=5.818 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 576926 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576956 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576830 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576733 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1264.999 E(kin)=7132.714 temperature=492.163 | | Etotal =-8397.713 grad(E)=35.982 E(BOND)=2355.561 E(ANGL)=2085.979 | | E(DIHE)=2326.912 E(IMPR)=209.721 E(VDW )=374.605 E(ELEC)=-15825.578 | | E(HARM)=0.000 E(CDIH)=14.443 E(NCS )=0.000 E(NOE )=60.643 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1313.186 E(kin)=7238.179 temperature=499.440 | | Etotal =-8551.364 grad(E)=35.263 E(BOND)=2271.008 E(ANGL)=2043.223 | | E(DIHE)=2311.286 E(IMPR)=211.771 E(VDW )=361.750 E(ELEC)=-15809.811 | | E(HARM)=0.000 E(CDIH)=13.094 E(NCS )=0.000 E(NOE )=46.315 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.596 E(kin)=55.145 temperature=3.805 | | Etotal =63.135 grad(E)=0.424 E(BOND)=48.880 E(ANGL)=35.637 | | E(DIHE)=8.337 E(IMPR)=8.476 E(VDW )=12.116 E(ELEC)=35.522 | | E(HARM)=0.000 E(CDIH)=3.924 E(NCS )=0.000 E(NOE )=7.664 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1262.057 E(kin)=7256.297 temperature=500.690 | | Etotal =-8518.354 grad(E)=35.313 E(BOND)=2277.249 E(ANGL)=2074.905 | | E(DIHE)=2329.987 E(IMPR)=221.961 E(VDW )=355.170 E(ELEC)=-15833.234 | | E(HARM)=0.000 E(CDIH)=12.773 E(NCS )=0.000 E(NOE )=42.836 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=75.799 E(kin)=55.739 temperature=3.846 | | Etotal =82.600 grad(E)=0.435 E(BOND)=45.930 E(ANGL)=51.900 | | E(DIHE)=30.254 E(IMPR)=12.769 E(VDW )=16.023 E(ELEC)=39.201 | | E(HARM)=0.000 E(CDIH)=3.852 E(NCS )=0.000 E(NOE )=7.642 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 576722 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576337 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576304 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575958 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576341 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1438.816 E(kin)=7342.418 temperature=506.633 | | Etotal =-8781.234 grad(E)=35.019 E(BOND)=2243.701 E(ANGL)=2007.890 | | E(DIHE)=2322.229 E(IMPR)=198.266 E(VDW )=361.686 E(ELEC)=-15988.837 | | E(HARM)=0.000 E(CDIH)=12.922 E(NCS )=0.000 E(NOE )=60.910 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1326.603 E(kin)=7272.771 temperature=501.827 | | Etotal =-8599.374 grad(E)=35.270 E(BOND)=2276.236 E(ANGL)=2042.578 | | E(DIHE)=2335.594 E(IMPR)=205.827 E(VDW )=418.229 E(ELEC)=-15940.758 | | E(HARM)=0.000 E(CDIH)=15.213 E(NCS )=0.000 E(NOE )=47.706 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=59.766 E(kin)=41.863 temperature=2.889 | | Etotal =79.128 grad(E)=0.217 E(BOND)=33.635 E(ANGL)=25.235 | | E(DIHE)=8.376 E(IMPR)=3.955 E(VDW )=33.038 E(ELEC)=38.760 | | E(HARM)=0.000 E(CDIH)=4.038 E(NCS )=0.000 E(NOE )=6.945 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-1283.572 E(kin)=7261.789 temperature=501.069 | | Etotal =-8545.361 grad(E)=35.299 E(BOND)=2276.911 E(ANGL)=2064.129 | | E(DIHE)=2331.856 E(IMPR)=216.583 E(VDW )=376.189 E(ELEC)=-15869.075 | | E(HARM)=0.000 E(CDIH)=13.586 E(NCS )=0.000 E(NOE )=44.460 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=77.116 E(kin)=52.112 temperature=3.596 | | Etotal =89.968 grad(E)=0.377 E(BOND)=42.234 E(ANGL)=47.331 | | E(DIHE)=25.310 E(IMPR)=13.105 E(VDW )=37.665 E(ELEC)=63.988 | | E(HARM)=0.000 E(CDIH)=4.081 E(NCS )=0.000 E(NOE )=7.764 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 576483 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576766 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576884 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576996 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1515.483 E(kin)=7285.381 temperature=502.697 | | Etotal =-8800.865 grad(E)=34.754 E(BOND)=2246.631 E(ANGL)=1979.738 | | E(DIHE)=2299.372 E(IMPR)=190.558 E(VDW )=511.960 E(ELEC)=-16091.237 | | E(HARM)=0.000 E(CDIH)=10.971 E(NCS )=0.000 E(NOE )=51.141 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1500.203 E(kin)=7252.920 temperature=500.457 | | Etotal =-8753.123 grad(E)=35.037 E(BOND)=2255.440 E(ANGL)=2028.950 | | E(DIHE)=2323.429 E(IMPR)=201.408 E(VDW )=419.047 E(ELEC)=-16050.397 | | E(HARM)=0.000 E(CDIH)=15.916 E(NCS )=0.000 E(NOE )=53.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.006 E(kin)=44.452 temperature=3.067 | | Etotal =49.035 grad(E)=0.184 E(BOND)=37.167 E(ANGL)=27.381 | | E(DIHE)=9.922 E(IMPR)=7.629 E(VDW )=44.397 E(ELEC)=35.324 | | E(HARM)=0.000 E(CDIH)=5.507 E(NCS )=0.000 E(NOE )=5.116 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1337.730 E(kin)=7259.572 temperature=500.916 | | Etotal =-8597.301 grad(E)=35.233 E(BOND)=2271.544 E(ANGL)=2055.334 | | E(DIHE)=2329.749 E(IMPR)=212.789 E(VDW )=386.904 E(ELEC)=-15914.406 | | E(HARM)=0.000 E(CDIH)=14.169 E(NCS )=0.000 E(NOE )=46.616 | | 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 200 steps ----------------------- | E(kin)+E(total)=116.256 E(kin)=50.453 temperature=3.481 | | Etotal =121.513 grad(E)=0.358 E(BOND)=42.066 E(ANGL)=45.822 | | E(DIHE)=22.768 E(IMPR)=13.658 E(VDW )=43.602 E(ELEC)=97.711 | | E(HARM)=0.000 E(CDIH)=4.592 E(NCS )=0.000 E(NOE )=8.106 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.04450 13.47661 16.45507 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 4862 SELRPN: 779 atoms have been selected out of 4862 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 4862 SELRPN: 779 atoms have been selected out of 4862 SELRPN: 779 atoms have been selected out of 4862 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4862 atoms have been selected out of 4862 SELRPN: 4862 atoms have been selected out of 4862 SELRPN: 4862 atoms have been selected out of 4862 SELRPN: 4862 atoms have been selected out of 4862 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 4862 SELRPN: 11 atoms have been selected out of 4862 SELRPN: 11 atoms have been selected out of 4862 SELRPN: 11 atoms have been selected out of 4862 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 4862 SELRPN: 9 atoms have been selected out of 4862 SELRPN: 9 atoms have been selected out of 4862 SELRPN: 9 atoms have been selected out of 4862 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 4862 SELRPN: 6 atoms have been selected out of 4862 SELRPN: 6 atoms have been selected out of 4862 SELRPN: 6 atoms have been selected out of 4862 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 4862 SELRPN: 6 atoms have been selected out of 4862 SELRPN: 6 atoms have been selected out of 4862 SELRPN: 6 atoms have been selected out of 4862 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4862 SELRPN: 101 atoms have been selected out of 4862 SELRPN: 101 atoms have been selected out of 4862 SELRPN: 96 atoms have been selected out of 4862 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4862 SELRPN: 101 atoms have been selected out of 4862 SELRPN: 101 atoms have been selected out of 4862 SELRPN: 101 atoms have been selected out of 4862 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4862 SELRPN: 101 atoms have been selected out of 4862 SELRPN: 101 atoms have been selected out of 4862 SELRPN: 101 atoms have been selected out of 4862 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4862 SELRPN: 101 atoms have been selected out of 4862 SELRPN: 101 atoms have been selected out of 4862 SELRPN: 101 atoms have been selected out of 4862 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4862 SELRPN: 101 atoms have been selected out of 4862 SELRPN: 101 atoms have been selected out of 4862 SELRPN: 101 atoms have been selected out of 4862 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4862 atoms have been selected out of 4862 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4862 atoms have been selected out of 4862 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4862 atoms have been selected out of 4862 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= 14586 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.04450 13.47661 16.45507 velocity [A/ps] : -0.01481 0.06201 -0.03132 ang. mom. [amu A/ps] : 55683.40058 207514.99489-226675.33219 kin. ener. [Kcal/mol] : 1.46590 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.04450 13.47661 16.45507 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)=-1970.546 E(kin)=6736.599 temperature=464.831 | | Etotal =-8707.145 grad(E)=34.300 E(BOND)=2207.649 E(ANGL)=2036.216 | | E(DIHE)=2299.372 E(IMPR)=266.782 E(VDW )=511.960 E(ELEC)=-16091.237 | | E(HARM)=0.000 E(CDIH)=10.971 E(NCS )=0.000 E(NOE )=51.141 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 576639 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576410 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576352 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576386 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2066.477 E(kin)=6918.651 temperature=477.392 | | Etotal =-8985.128 grad(E)=34.580 E(BOND)=2214.620 E(ANGL)=1883.588 | | E(DIHE)=2313.771 E(IMPR)=230.594 E(VDW )=354.735 E(ELEC)=-16034.893 | | E(HARM)=0.000 E(CDIH)=12.508 E(NCS )=0.000 E(NOE )=39.948 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2004.993 E(kin)=6900.746 temperature=476.157 | | Etotal =-8905.739 grad(E)=34.401 E(BOND)=2217.143 E(ANGL)=1939.282 | | E(DIHE)=2319.492 E(IMPR)=244.745 E(VDW )=399.795 E(ELEC)=-16081.233 | | E(HARM)=0.000 E(CDIH)=12.903 E(NCS )=0.000 E(NOE )=42.134 | | 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)=57.992 E(kin)=44.141 temperature=3.046 | | Etotal =70.342 grad(E)=0.177 E(BOND)=33.137 E(ANGL)=46.555 | | E(DIHE)=8.115 E(IMPR)=6.169 E(VDW )=31.832 E(ELEC)=34.895 | | E(HARM)=0.000 E(CDIH)=3.588 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 | ------------------------------------------------------------------------------- NBONDS: found 576238 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576055 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576260 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576433 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2042.059 E(kin)=6923.327 temperature=477.715 | | Etotal =-8965.386 grad(E)=34.146 E(BOND)=2193.886 E(ANGL)=1864.006 | | E(DIHE)=2285.514 E(IMPR)=230.194 E(VDW )=405.691 E(ELEC)=-16014.769 | | E(HARM)=0.000 E(CDIH)=13.217 E(NCS )=0.000 E(NOE )=56.875 | | 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)=-2114.561 E(kin)=6879.817 temperature=474.713 | | Etotal =-8994.378 grad(E)=34.225 E(BOND)=2197.483 E(ANGL)=1903.350 | | E(DIHE)=2302.391 E(IMPR)=229.911 E(VDW )=353.229 E(ELEC)=-16039.365 | | E(HARM)=0.000 E(CDIH)=15.194 E(NCS )=0.000 E(NOE )=43.429 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.263 E(kin)=40.202 temperature=2.774 | | Etotal =57.456 grad(E)=0.237 E(BOND)=33.661 E(ANGL)=25.735 | | E(DIHE)=10.765 E(IMPR)=6.466 E(VDW )=35.725 E(ELEC)=36.993 | | E(HARM)=0.000 E(CDIH)=3.174 E(NCS )=0.000 E(NOE )=5.213 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-2059.777 E(kin)=6890.281 temperature=475.435 | | Etotal =-8950.058 grad(E)=34.313 E(BOND)=2207.313 E(ANGL)=1921.316 | | E(DIHE)=2310.941 E(IMPR)=237.328 E(VDW )=376.512 E(ELEC)=-16060.299 | | E(HARM)=0.000 E(CDIH)=14.048 E(NCS )=0.000 E(NOE )=42.782 | | 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)=73.586 E(kin)=43.495 temperature=3.001 | | Etotal =78.031 grad(E)=0.227 E(BOND)=34.817 E(ANGL)=41.685 | | E(DIHE)=12.806 E(IMPR)=9.744 E(VDW )=41.072 E(ELEC)=41.609 | | E(HARM)=0.000 E(CDIH)=3.576 E(NCS )=0.000 E(NOE )=4.415 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 576503 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576399 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576738 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576885 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2250.144 E(kin)=6850.632 temperature=472.699 | | Etotal =-9100.776 grad(E)=34.228 E(BOND)=2215.594 E(ANGL)=1897.211 | | E(DIHE)=2304.126 E(IMPR)=219.831 E(VDW )=422.061 E(ELEC)=-16204.337 | | E(HARM)=0.000 E(CDIH)=12.462 E(NCS )=0.000 E(NOE )=32.275 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2139.501 E(kin)=6909.255 temperature=476.744 | | Etotal =-9048.756 grad(E)=34.160 E(BOND)=2191.949 E(ANGL)=1893.162 | | E(DIHE)=2300.861 E(IMPR)=237.392 E(VDW )=392.357 E(ELEC)=-16115.839 | | E(HARM)=0.000 E(CDIH)=11.278 E(NCS )=0.000 E(NOE )=40.083 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=60.519 E(kin)=36.449 temperature=2.515 | | Etotal =69.849 grad(E)=0.164 E(BOND)=32.133 E(ANGL)=32.460 | | E(DIHE)=11.927 E(IMPR)=8.688 E(VDW )=16.087 E(ELEC)=53.640 | | E(HARM)=0.000 E(CDIH)=2.702 E(NCS )=0.000 E(NOE )=9.043 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2086.351 E(kin)=6896.606 temperature=475.871 | | Etotal =-8982.957 grad(E)=34.262 E(BOND)=2202.192 E(ANGL)=1911.932 | | E(DIHE)=2307.581 E(IMPR)=237.350 E(VDW )=381.794 E(ELEC)=-16078.812 | | E(HARM)=0.000 E(CDIH)=13.125 E(NCS )=0.000 E(NOE )=41.882 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=79.014 E(kin)=42.238 temperature=2.914 | | Etotal =88.602 grad(E)=0.220 E(BOND)=34.710 E(ANGL)=41.058 | | E(DIHE)=13.391 E(IMPR)=9.405 E(VDW )=35.590 E(ELEC)=52.903 | | E(HARM)=0.000 E(CDIH)=3.559 E(NCS )=0.000 E(NOE )=6.471 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 577135 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577289 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577457 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577729 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577799 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2125.890 E(kin)=6928.538 temperature=478.075 | | Etotal =-9054.428 grad(E)=33.629 E(BOND)=2149.240 E(ANGL)=1864.184 | | E(DIHE)=2316.160 E(IMPR)=230.063 E(VDW )=455.207 E(ELEC)=-16119.525 | | E(HARM)=0.000 E(CDIH)=12.768 E(NCS )=0.000 E(NOE )=37.475 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2175.692 E(kin)=6868.349 temperature=473.922 | | Etotal =-9044.041 grad(E)=34.120 E(BOND)=2177.593 E(ANGL)=1911.409 | | E(DIHE)=2309.514 E(IMPR)=234.770 E(VDW )=434.932 E(ELEC)=-16168.653 | | E(HARM)=0.000 E(CDIH)=12.593 E(NCS )=0.000 E(NOE )=43.800 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.469 E(kin)=49.895 temperature=3.443 | | Etotal =66.018 grad(E)=0.414 E(BOND)=42.999 E(ANGL)=35.254 | | E(DIHE)=8.097 E(IMPR)=8.288 E(VDW )=29.519 E(ELEC)=54.075 | | E(HARM)=0.000 E(CDIH)=3.192 E(NCS )=0.000 E(NOE )=6.583 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2108.687 E(kin)=6889.542 temperature=475.384 | | Etotal =-8998.228 grad(E)=34.227 E(BOND)=2196.042 E(ANGL)=1911.801 | | E(DIHE)=2308.064 E(IMPR)=236.705 E(VDW )=395.079 E(ELEC)=-16101.272 | | E(HARM)=0.000 E(CDIH)=12.992 E(NCS )=0.000 E(NOE )=42.362 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=81.968 E(kin)=45.936 temperature=3.170 | | Etotal =87.618 grad(E)=0.288 E(BOND)=38.461 E(ANGL)=39.687 | | E(DIHE)=12.312 E(IMPR)=9.207 E(VDW )=41.198 E(ELEC)=65.905 | | E(HARM)=0.000 E(CDIH)=3.478 E(NCS )=0.000 E(NOE )=6.552 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.04450 13.47661 16.45507 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 4862 SELRPN: 779 atoms have been selected out of 4862 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 4862 SELRPN: 779 atoms have been selected out of 4862 SELRPN: 779 atoms have been selected out of 4862 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4862 atoms have been selected out of 4862 SELRPN: 4862 atoms have been selected out of 4862 SELRPN: 4862 atoms have been selected out of 4862 SELRPN: 4862 atoms have been selected out of 4862 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 4862 SELRPN: 11 atoms have been selected out of 4862 SELRPN: 11 atoms have been selected out of 4862 SELRPN: 11 atoms have been selected out of 4862 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 4862 SELRPN: 9 atoms have been selected out of 4862 SELRPN: 9 atoms have been selected out of 4862 SELRPN: 9 atoms have been selected out of 4862 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 4862 SELRPN: 6 atoms have been selected out of 4862 SELRPN: 6 atoms have been selected out of 4862 SELRPN: 6 atoms have been selected out of 4862 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 4862 SELRPN: 6 atoms have been selected out of 4862 SELRPN: 6 atoms have been selected out of 4862 SELRPN: 6 atoms have been selected out of 4862 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4862 SELRPN: 101 atoms have been selected out of 4862 SELRPN: 101 atoms have been selected out of 4862 SELRPN: 96 atoms have been selected out of 4862 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4862 SELRPN: 101 atoms have been selected out of 4862 SELRPN: 101 atoms have been selected out of 4862 SELRPN: 101 atoms have been selected out of 4862 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4862 SELRPN: 101 atoms have been selected out of 4862 SELRPN: 101 atoms have been selected out of 4862 SELRPN: 101 atoms have been selected out of 4862 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4862 SELRPN: 101 atoms have been selected out of 4862 SELRPN: 101 atoms have been selected out of 4862 SELRPN: 101 atoms have been selected out of 4862 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4862 SELRPN: 101 atoms have been selected out of 4862 SELRPN: 101 atoms have been selected out of 4862 SELRPN: 101 atoms have been selected out of 4862 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4862 atoms have been selected out of 4862 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4862 atoms have been selected out of 4862 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4862 atoms have been selected out of 4862 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= 14586 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.04450 13.47661 16.45507 velocity [A/ps] : -0.03962 0.05626 0.03744 ang. mom. [amu A/ps] : 69682.77231-154696.93745 -19223.08376 kin. ener. [Kcal/mol] : 1.78269 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.04450 13.47661 16.45507 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)=-2450.168 E(kin)=6503.939 temperature=448.777 | | Etotal =-8954.106 grad(E)=33.243 E(BOND)=2111.818 E(ANGL)=1909.902 | | E(DIHE)=2316.160 E(IMPR)=322.088 E(VDW )=455.207 E(ELEC)=-16119.525 | | E(HARM)=0.000 E(CDIH)=12.768 E(NCS )=0.000 E(NOE )=37.475 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 578215 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578469 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578910 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579269 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2896.639 E(kin)=6567.230 temperature=453.144 | | Etotal =-9463.869 grad(E)=32.685 E(BOND)=2121.137 E(ANGL)=1797.489 | | E(DIHE)=2292.995 E(IMPR)=251.884 E(VDW )=447.150 E(ELEC)=-16421.899 | | E(HARM)=0.000 E(CDIH)=9.443 E(NCS )=0.000 E(NOE )=37.932 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2662.847 E(kin)=6577.560 temperature=453.857 | | Etotal =-9240.407 grad(E)=33.379 E(BOND)=2119.568 E(ANGL)=1823.153 | | E(DIHE)=2313.120 E(IMPR)=267.832 E(VDW )=378.494 E(ELEC)=-16197.950 | | E(HARM)=0.000 E(CDIH)=12.070 E(NCS )=0.000 E(NOE )=43.305 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=156.121 E(kin)=50.069 temperature=3.455 | | Etotal =161.260 grad(E)=0.345 E(BOND)=42.324 E(ANGL)=48.393 | | E(DIHE)=6.713 E(IMPR)=15.862 E(VDW )=68.932 E(ELEC)=154.006 | | E(HARM)=0.000 E(CDIH)=2.907 E(NCS )=0.000 E(NOE )=9.890 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 579790 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579997 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580249 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580513 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2933.191 E(kin)=6505.182 temperature=448.863 | | Etotal =-9438.373 grad(E)=32.772 E(BOND)=2104.139 E(ANGL)=1822.993 | | E(DIHE)=2296.745 E(IMPR)=253.441 E(VDW )=435.309 E(ELEC)=-16409.278 | | E(HARM)=0.000 E(CDIH)=18.342 E(NCS )=0.000 E(NOE )=39.936 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2946.505 E(kin)=6524.859 temperature=450.221 | | Etotal =-9471.364 grad(E)=32.970 E(BOND)=2080.713 E(ANGL)=1791.500 | | E(DIHE)=2306.708 E(IMPR)=259.120 E(VDW )=438.842 E(ELEC)=-16404.332 | | E(HARM)=0.000 E(CDIH)=12.208 E(NCS )=0.000 E(NOE )=43.877 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.827 E(kin)=46.089 temperature=3.180 | | Etotal =45.717 grad(E)=0.357 E(BOND)=33.027 E(ANGL)=39.429 | | E(DIHE)=15.351 E(IMPR)=5.305 E(VDW )=7.333 E(ELEC)=30.398 | | E(HARM)=0.000 E(CDIH)=4.124 E(NCS )=0.000 E(NOE )=5.173 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2804.676 E(kin)=6551.209 temperature=452.039 | | Etotal =-9355.886 grad(E)=33.175 E(BOND)=2100.141 E(ANGL)=1807.327 | | E(DIHE)=2309.914 E(IMPR)=263.476 E(VDW )=408.668 E(ELEC)=-16301.141 | | E(HARM)=0.000 E(CDIH)=12.139 E(NCS )=0.000 E(NOE )=43.591 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=180.170 E(kin)=54.863 temperature=3.786 | | Etotal =165.477 grad(E)=0.406 E(BOND)=42.644 E(ANGL)=46.890 | | E(DIHE)=12.273 E(IMPR)=12.604 E(VDW )=57.560 E(ELEC)=151.556 | | E(HARM)=0.000 E(CDIH)=3.568 E(NCS )=0.000 E(NOE )=7.898 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 580830 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581217 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581546 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581846 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2941.122 E(kin)=6493.110 temperature=448.030 | | Etotal =-9434.233 grad(E)=33.188 E(BOND)=2060.724 E(ANGL)=1855.428 | | E(DIHE)=2296.109 E(IMPR)=240.120 E(VDW )=362.489 E(ELEC)=-16306.882 | | E(HARM)=0.000 E(CDIH)=13.840 E(NCS )=0.000 E(NOE )=43.939 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2892.007 E(kin)=6523.959 temperature=450.158 | | Etotal =-9415.966 grad(E)=33.014 E(BOND)=2088.551 E(ANGL)=1801.333 | | E(DIHE)=2306.238 E(IMPR)=246.370 E(VDW )=438.646 E(ELEC)=-16357.737 | | E(HARM)=0.000 E(CDIH)=11.685 E(NCS )=0.000 E(NOE )=48.947 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.602 E(kin)=57.351 temperature=3.957 | | Etotal =67.440 grad(E)=0.441 E(BOND)=37.693 E(ANGL)=38.229 | | E(DIHE)=7.996 E(IMPR)=8.952 E(VDW )=35.507 E(ELEC)=29.822 | | E(HARM)=0.000 E(CDIH)=2.690 E(NCS )=0.000 E(NOE )=4.311 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-2833.787 E(kin)=6542.126 temperature=451.412 | | Etotal =-9375.913 grad(E)=33.121 E(BOND)=2096.277 E(ANGL)=1805.329 | | E(DIHE)=2308.688 E(IMPR)=257.774 E(VDW )=418.661 E(ELEC)=-16320.006 | | E(HARM)=0.000 E(CDIH)=11.988 E(NCS )=0.000 E(NOE )=45.376 | | 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)=154.215 E(kin)=57.167 temperature=3.945 | | Etotal =143.434 grad(E)=0.425 E(BOND)=41.422 E(ANGL)=44.283 | | E(DIHE)=11.169 E(IMPR)=14.058 E(VDW )=53.186 E(ELEC)=127.754 | | E(HARM)=0.000 E(CDIH)=3.308 E(NCS )=0.000 E(NOE )=7.359 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 582514 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582812 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583293 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583720 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2853.881 E(kin)=6543.637 temperature=451.516 | | Etotal =-9397.518 grad(E)=33.422 E(BOND)=2056.837 E(ANGL)=1842.555 | | E(DIHE)=2298.695 E(IMPR)=254.511 E(VDW )=545.034 E(ELEC)=-16452.475 | | E(HARM)=0.000 E(CDIH)=9.927 E(NCS )=0.000 E(NOE )=47.398 | | 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)=-2877.942 E(kin)=6513.663 temperature=449.448 | | Etotal =-9391.605 grad(E)=33.021 E(BOND)=2102.947 E(ANGL)=1821.941 | | E(DIHE)=2307.224 E(IMPR)=247.721 E(VDW )=468.541 E(ELEC)=-16391.401 | | E(HARM)=0.000 E(CDIH)=11.217 E(NCS )=0.000 E(NOE )=40.205 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.038 E(kin)=57.929 temperature=3.997 | | Etotal =60.899 grad(E)=0.489 E(BOND)=50.090 E(ANGL)=35.740 | | E(DIHE)=11.151 E(IMPR)=7.567 E(VDW )=62.758 E(ELEC)=71.536 | | E(HARM)=0.000 E(CDIH)=2.431 E(NCS )=0.000 E(NOE )=4.911 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-2844.825 E(kin)=6535.010 temperature=450.921 | | Etotal =-9379.836 grad(E)=33.096 E(BOND)=2097.945 E(ANGL)=1809.482 | | E(DIHE)=2308.322 E(IMPR)=255.261 E(VDW )=431.131 E(ELEC)=-16337.855 | | E(HARM)=0.000 E(CDIH)=11.795 E(NCS )=0.000 E(NOE )=44.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=135.591 E(kin)=58.667 temperature=4.048 | | Etotal =128.076 grad(E)=0.444 E(BOND)=43.845 E(ANGL)=42.916 | | E(DIHE)=11.182 E(IMPR)=13.472 E(VDW )=59.772 E(ELEC)=120.316 | | E(HARM)=0.000 E(CDIH)=3.130 E(NCS )=0.000 E(NOE )=7.187 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.04450 13.47661 16.45507 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 4862 SELRPN: 779 atoms have been selected out of 4862 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 4862 SELRPN: 779 atoms have been selected out of 4862 SELRPN: 779 atoms have been selected out of 4862 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4862 atoms have been selected out of 4862 SELRPN: 4862 atoms have been selected out of 4862 SELRPN: 4862 atoms have been selected out of 4862 SELRPN: 4862 atoms have been selected out of 4862 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 4862 SELRPN: 11 atoms have been selected out of 4862 SELRPN: 11 atoms have been selected out of 4862 SELRPN: 11 atoms have been selected out of 4862 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 4862 SELRPN: 9 atoms have been selected out of 4862 SELRPN: 9 atoms have been selected out of 4862 SELRPN: 9 atoms have been selected out of 4862 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 4862 SELRPN: 6 atoms have been selected out of 4862 SELRPN: 6 atoms have been selected out of 4862 SELRPN: 6 atoms have been selected out of 4862 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 4862 SELRPN: 6 atoms have been selected out of 4862 SELRPN: 6 atoms have been selected out of 4862 SELRPN: 6 atoms have been selected out of 4862 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4862 SELRPN: 101 atoms have been selected out of 4862 SELRPN: 101 atoms have been selected out of 4862 SELRPN: 96 atoms have been selected out of 4862 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4862 SELRPN: 101 atoms have been selected out of 4862 SELRPN: 101 atoms have been selected out of 4862 SELRPN: 101 atoms have been selected out of 4862 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4862 SELRPN: 101 atoms have been selected out of 4862 SELRPN: 101 atoms have been selected out of 4862 SELRPN: 101 atoms have been selected out of 4862 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4862 SELRPN: 101 atoms have been selected out of 4862 SELRPN: 101 atoms have been selected out of 4862 SELRPN: 101 atoms have been selected out of 4862 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4862 SELRPN: 101 atoms have been selected out of 4862 SELRPN: 101 atoms have been selected out of 4862 SELRPN: 101 atoms have been selected out of 4862 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4862 atoms have been selected out of 4862 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4862 atoms have been selected out of 4862 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4862 atoms have been selected out of 4862 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= 14586 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.04450 13.47661 16.45507 velocity [A/ps] : 0.05958 0.02105 -0.02538 ang. mom. [amu A/ps] : 69096.45913 83576.01665 -64990.09352 kin. ener. [Kcal/mol] : 1.34718 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.04450 13.47661 16.45507 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)=-3037.685 E(kin)=6246.954 temperature=431.045 | | Etotal =-9284.638 grad(E)=33.094 E(BOND)=2020.639 E(ANGL)=1889.827 | | E(DIHE)=2298.695 E(IMPR)=356.316 E(VDW )=545.034 E(ELEC)=-16452.475 | | E(HARM)=0.000 E(CDIH)=9.927 E(NCS )=0.000 E(NOE )=47.398 | | 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 583834 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583423 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583059 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583110 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3487.037 E(kin)=6210.781 temperature=428.549 | | Etotal =-9697.817 grad(E)=32.583 E(BOND)=1999.462 E(ANGL)=1769.079 | | E(DIHE)=2322.559 E(IMPR)=266.118 E(VDW )=422.111 E(ELEC)=-16530.844 | | E(HARM)=0.000 E(CDIH)=13.237 E(NCS )=0.000 E(NOE )=40.461 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3299.187 E(kin)=6214.293 temperature=428.791 | | Etotal =-9513.481 grad(E)=32.835 E(BOND)=2031.263 E(ANGL)=1791.311 | | E(DIHE)=2313.094 E(IMPR)=283.043 E(VDW )=471.795 E(ELEC)=-16461.314 | | E(HARM)=0.000 E(CDIH)=12.907 E(NCS )=0.000 E(NOE )=44.420 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=118.923 E(kin)=46.829 temperature=3.231 | | Etotal =110.220 grad(E)=0.257 E(BOND)=39.985 E(ANGL)=49.719 | | E(DIHE)=9.067 E(IMPR)=24.636 E(VDW )=42.094 E(ELEC)=44.050 | | E(HARM)=0.000 E(CDIH)=3.712 E(NCS )=0.000 E(NOE )=6.930 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 582873 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582506 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582299 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582295 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3461.527 E(kin)=6239.132 temperature=430.505 | | Etotal =-9700.659 grad(E)=32.171 E(BOND)=1959.615 E(ANGL)=1754.755 | | E(DIHE)=2295.645 E(IMPR)=265.977 E(VDW )=424.582 E(ELEC)=-16448.986 | | E(HARM)=0.000 E(CDIH)=8.468 E(NCS )=0.000 E(NOE )=39.286 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3494.991 E(kin)=6156.364 temperature=424.794 | | Etotal =-9651.356 grad(E)=32.569 E(BOND)=2007.639 E(ANGL)=1759.918 | | E(DIHE)=2305.361 E(IMPR)=266.680 E(VDW )=453.816 E(ELEC)=-16502.081 | | E(HARM)=0.000 E(CDIH)=12.683 E(NCS )=0.000 E(NOE )=44.628 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.825 E(kin)=42.196 temperature=2.912 | | Etotal =46.258 grad(E)=0.206 E(BOND)=46.189 E(ANGL)=42.722 | | E(DIHE)=14.969 E(IMPR)=9.007 E(VDW )=52.029 E(ELEC)=60.134 | | E(HARM)=0.000 E(CDIH)=4.494 E(NCS )=0.000 E(NOE )=5.158 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3397.089 E(kin)=6185.329 temperature=426.793 | | Etotal =-9582.418 grad(E)=32.702 E(BOND)=2019.451 E(ANGL)=1775.615 | | E(DIHE)=2309.228 E(IMPR)=274.862 E(VDW )=462.805 E(ELEC)=-16481.697 | | E(HARM)=0.000 E(CDIH)=12.795 E(NCS )=0.000 E(NOE )=44.524 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=130.247 E(kin)=53.157 temperature=3.668 | | Etotal =109.071 grad(E)=0.268 E(BOND)=44.784 E(ANGL)=48.938 | | E(DIHE)=12.965 E(IMPR)=20.273 E(VDW )=48.170 E(ELEC)=56.513 | | E(HARM)=0.000 E(CDIH)=4.123 E(NCS )=0.000 E(NOE )=6.110 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 582251 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582217 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582093 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582176 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3671.797 E(kin)=6202.493 temperature=427.977 | | Etotal =-9874.290 grad(E)=31.972 E(BOND)=1957.503 E(ANGL)=1731.354 | | E(DIHE)=2294.740 E(IMPR)=299.951 E(VDW )=462.088 E(ELEC)=-16670.519 | | E(HARM)=0.000 E(CDIH)=15.548 E(NCS )=0.000 E(NOE )=35.044 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3572.657 E(kin)=6184.399 temperature=426.729 | | Etotal =-9757.056 grad(E)=32.464 E(BOND)=1991.763 E(ANGL)=1772.304 | | E(DIHE)=2298.462 E(IMPR)=276.651 E(VDW )=434.322 E(ELEC)=-16583.439 | | E(HARM)=0.000 E(CDIH)=12.003 E(NCS )=0.000 E(NOE )=40.876 | | 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)=57.064 E(kin)=24.900 temperature=1.718 | | Etotal =60.890 grad(E)=0.204 E(BOND)=44.647 E(ANGL)=24.211 | | E(DIHE)=5.842 E(IMPR)=7.893 E(VDW )=16.002 E(ELEC)=70.538 | | E(HARM)=0.000 E(CDIH)=2.868 E(NCS )=0.000 E(NOE )=6.919 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3455.612 E(kin)=6185.019 temperature=426.771 | | Etotal =-9640.631 grad(E)=32.622 E(BOND)=2010.222 E(ANGL)=1774.511 | | E(DIHE)=2305.639 E(IMPR)=275.458 E(VDW )=453.311 E(ELEC)=-16515.611 | | E(HARM)=0.000 E(CDIH)=12.531 E(NCS )=0.000 E(NOE )=43.308 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=138.726 E(kin)=45.724 temperature=3.155 | | Etotal =126.271 grad(E)=0.273 E(BOND)=46.604 E(ANGL)=42.361 | | E(DIHE)=12.214 E(IMPR)=17.189 E(VDW )=42.574 E(ELEC)=78.026 | | E(HARM)=0.000 E(CDIH)=3.770 E(NCS )=0.000 E(NOE )=6.618 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 582382 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582634 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583100 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583342 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3536.646 E(kin)=6130.012 temperature=422.976 | | Etotal =-9666.658 grad(E)=32.406 E(BOND)=1985.346 E(ANGL)=1766.084 | | E(DIHE)=2295.426 E(IMPR)=266.754 E(VDW )=484.902 E(ELEC)=-16523.090 | | E(HARM)=0.000 E(CDIH)=9.349 E(NCS )=0.000 E(NOE )=48.571 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3670.670 E(kin)=6140.990 temperature=423.733 | | Etotal =-9811.660 grad(E)=32.346 E(BOND)=1990.363 E(ANGL)=1745.641 | | E(DIHE)=2298.715 E(IMPR)=263.838 E(VDW )=428.440 E(ELEC)=-16596.638 | | E(HARM)=0.000 E(CDIH)=12.576 E(NCS )=0.000 E(NOE )=45.404 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=53.279 E(kin)=47.526 temperature=3.279 | | Etotal =84.261 grad(E)=0.259 E(BOND)=44.571 E(ANGL)=42.883 | | E(DIHE)=5.338 E(IMPR)=16.872 E(VDW )=38.973 E(ELEC)=82.399 | | E(HARM)=0.000 E(CDIH)=2.384 E(NCS )=0.000 E(NOE )=3.771 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3509.377 E(kin)=6174.012 temperature=426.012 | | Etotal =-9683.388 grad(E)=32.553 E(BOND)=2005.257 E(ANGL)=1767.294 | | E(DIHE)=2303.908 E(IMPR)=272.553 E(VDW )=447.093 E(ELEC)=-16535.868 | | E(HARM)=0.000 E(CDIH)=12.542 E(NCS )=0.000 E(NOE )=43.832 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=154.321 E(kin)=49.961 temperature=3.447 | | Etotal =138.628 grad(E)=0.295 E(BOND)=46.899 E(ANGL)=44.293 | | E(DIHE)=11.314 E(IMPR)=17.835 E(VDW )=43.071 E(ELEC)=86.570 | | E(HARM)=0.000 E(CDIH)=3.476 E(NCS )=0.000 E(NOE )=6.102 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.04450 13.47661 16.45507 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 4862 SELRPN: 779 atoms have been selected out of 4862 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 4862 SELRPN: 779 atoms have been selected out of 4862 SELRPN: 779 atoms have been selected out of 4862 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4862 atoms have been selected out of 4862 SELRPN: 4862 atoms have been selected out of 4862 SELRPN: 4862 atoms have been selected out of 4862 SELRPN: 4862 atoms have been selected out of 4862 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 4862 SELRPN: 11 atoms have been selected out of 4862 SELRPN: 11 atoms have been selected out of 4862 SELRPN: 11 atoms have been selected out of 4862 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 4862 SELRPN: 9 atoms have been selected out of 4862 SELRPN: 9 atoms have been selected out of 4862 SELRPN: 9 atoms have been selected out of 4862 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 4862 SELRPN: 6 atoms have been selected out of 4862 SELRPN: 6 atoms have been selected out of 4862 SELRPN: 6 atoms have been selected out of 4862 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 4862 SELRPN: 6 atoms have been selected out of 4862 SELRPN: 6 atoms have been selected out of 4862 SELRPN: 6 atoms have been selected out of 4862 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4862 SELRPN: 101 atoms have been selected out of 4862 SELRPN: 101 atoms have been selected out of 4862 SELRPN: 96 atoms have been selected out of 4862 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4862 SELRPN: 101 atoms have been selected out of 4862 SELRPN: 101 atoms have been selected out of 4862 SELRPN: 101 atoms have been selected out of 4862 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4862 SELRPN: 101 atoms have been selected out of 4862 SELRPN: 101 atoms have been selected out of 4862 SELRPN: 101 atoms have been selected out of 4862 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4862 SELRPN: 101 atoms have been selected out of 4862 SELRPN: 101 atoms have been selected out of 4862 SELRPN: 101 atoms have been selected out of 4862 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4862 SELRPN: 101 atoms have been selected out of 4862 SELRPN: 101 atoms have been selected out of 4862 SELRPN: 101 atoms have been selected out of 4862 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4862 atoms have been selected out of 4862 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4862 atoms have been selected out of 4862 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4862 atoms have been selected out of 4862 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= 14586 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.04450 13.47661 16.45507 velocity [A/ps] : -0.05174 0.00711 -0.00314 ang. mom. [amu A/ps] : -72169.36332 38084.17590 139719.87547 kin. ener. [Kcal/mol] : 0.79534 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.04450 13.47661 16.45507 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)=-3718.368 E(kin)=5826.234 temperature=402.015 | | Etotal =-9544.602 grad(E)=32.186 E(BOND)=1951.978 E(ANGL)=1814.807 | | E(DIHE)=2295.426 E(IMPR)=373.455 E(VDW )=484.902 E(ELEC)=-16523.090 | | E(HARM)=0.000 E(CDIH)=9.349 E(NCS )=0.000 E(NOE )=48.571 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 583266 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583114 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582622 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4271.538 E(kin)=5826.497 temperature=402.033 | | Etotal =-10098.036 grad(E)=31.392 E(BOND)=1930.320 E(ANGL)=1617.997 | | E(DIHE)=2293.751 E(IMPR)=270.017 E(VDW )=380.491 E(ELEC)=-16650.264 | | E(HARM)=0.000 E(CDIH)=5.120 E(NCS )=0.000 E(NOE )=54.532 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4066.108 E(kin)=5865.332 temperature=404.713 | | Etotal =-9931.440 grad(E)=31.563 E(BOND)=1958.974 E(ANGL)=1661.829 | | E(DIHE)=2298.071 E(IMPR)=298.496 E(VDW )=440.107 E(ELEC)=-16653.343 | | E(HARM)=0.000 E(CDIH)=13.576 E(NCS )=0.000 E(NOE )=50.850 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=180.874 E(kin)=47.639 temperature=3.287 | | Etotal =156.214 grad(E)=0.335 E(BOND)=45.118 E(ANGL)=47.152 | | E(DIHE)=4.992 E(IMPR)=22.079 E(VDW )=36.311 E(ELEC)=72.527 | | E(HARM)=0.000 E(CDIH)=3.391 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 | ------------------------------------------------------------------------------- NBONDS: found 582601 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582510 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582521 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582776 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583062 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4400.439 E(kin)=5847.380 temperature=403.474 | | Etotal =-10247.819 grad(E)=30.944 E(BOND)=1862.733 E(ANGL)=1590.717 | | E(DIHE)=2293.882 E(IMPR)=262.812 E(VDW )=437.548 E(ELEC)=-16751.642 | | E(HARM)=0.000 E(CDIH)=8.958 E(NCS )=0.000 E(NOE )=47.172 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4341.644 E(kin)=5812.798 temperature=401.088 | | Etotal =-10154.442 grad(E)=31.221 E(BOND)=1926.062 E(ANGL)=1624.144 | | E(DIHE)=2298.756 E(IMPR)=278.446 E(VDW )=433.459 E(ELEC)=-16773.936 | | E(HARM)=0.000 E(CDIH)=10.514 E(NCS )=0.000 E(NOE )=48.114 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.913 E(kin)=41.755 temperature=2.881 | | Etotal =50.178 grad(E)=0.308 E(BOND)=42.056 E(ANGL)=25.895 | | E(DIHE)=8.223 E(IMPR)=14.960 E(VDW )=29.626 E(ELEC)=51.412 | | E(HARM)=0.000 E(CDIH)=3.493 E(NCS )=0.000 E(NOE )=4.008 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4203.876 E(kin)=5839.065 temperature=402.900 | | Etotal =-10042.941 grad(E)=31.392 E(BOND)=1942.518 E(ANGL)=1642.987 | | E(DIHE)=2298.414 E(IMPR)=288.471 E(VDW )=436.783 E(ELEC)=-16713.640 | | E(HARM)=0.000 E(CDIH)=12.045 E(NCS )=0.000 E(NOE )=49.482 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=189.170 E(kin)=51.927 temperature=3.583 | | Etotal =160.913 grad(E)=0.365 E(BOND)=46.615 E(ANGL)=42.450 | | E(DIHE)=6.810 E(IMPR)=21.358 E(VDW )=33.304 E(ELEC)=87.105 | | E(HARM)=0.000 E(CDIH)=3.767 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 583292 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583734 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583909 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584297 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4504.532 E(kin)=5813.035 temperature=401.104 | | Etotal =-10317.567 grad(E)=30.458 E(BOND)=1846.679 E(ANGL)=1562.081 | | E(DIHE)=2281.972 E(IMPR)=257.587 E(VDW )=423.507 E(ELEC)=-16747.285 | | E(HARM)=0.000 E(CDIH)=7.669 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4467.186 E(kin)=5808.889 temperature=400.818 | | Etotal =-10276.075 grad(E)=30.981 E(BOND)=1905.098 E(ANGL)=1578.594 | | E(DIHE)=2296.706 E(IMPR)=269.883 E(VDW )=463.617 E(ELEC)=-16848.923 | | E(HARM)=0.000 E(CDIH)=12.611 E(NCS )=0.000 E(NOE )=46.338 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.585 E(kin)=33.761 temperature=2.330 | | Etotal =43.705 grad(E)=0.260 E(BOND)=40.075 E(ANGL)=29.796 | | E(DIHE)=8.261 E(IMPR)=13.253 E(VDW )=49.600 E(ELEC)=67.891 | | E(HARM)=0.000 E(CDIH)=3.160 E(NCS )=0.000 E(NOE )=5.555 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4291.646 E(kin)=5829.006 temperature=402.206 | | Etotal =-10120.652 grad(E)=31.255 E(BOND)=1930.045 E(ANGL)=1621.523 | | E(DIHE)=2297.845 E(IMPR)=282.275 E(VDW )=445.728 E(ELEC)=-16758.734 | | E(HARM)=0.000 E(CDIH)=12.233 E(NCS )=0.000 E(NOE )=48.434 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=199.155 E(kin)=48.784 temperature=3.366 | | Etotal =173.138 grad(E)=0.386 E(BOND)=47.908 E(ANGL)=49.180 | | E(DIHE)=7.370 E(IMPR)=20.962 E(VDW )=41.467 E(ELEC)=103.255 | | E(HARM)=0.000 E(CDIH)=3.586 E(NCS )=0.000 E(NOE )=5.373 | | 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 584803 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585475 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586021 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586525 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4587.072 E(kin)=5809.747 temperature=400.877 | | Etotal =-10396.818 grad(E)=30.568 E(BOND)=1884.552 E(ANGL)=1549.063 | | E(DIHE)=2280.266 E(IMPR)=266.388 E(VDW )=472.981 E(ELEC)=-16911.030 | | E(HARM)=0.000 E(CDIH)=15.241 E(NCS )=0.000 E(NOE )=45.720 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4523.048 E(kin)=5806.762 temperature=400.671 | | Etotal =-10329.811 grad(E)=30.893 E(BOND)=1901.204 E(ANGL)=1592.068 | | E(DIHE)=2291.563 E(IMPR)=268.439 E(VDW )=454.837 E(ELEC)=-16894.536 | | E(HARM)=0.000 E(CDIH)=11.777 E(NCS )=0.000 E(NOE )=44.839 | | 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 50 steps ----------------------- | E(kin)+E(total)=41.714 E(kin)=43.595 temperature=3.008 | | Etotal =63.296 grad(E)=0.413 E(BOND)=43.030 E(ANGL)=29.977 | | E(DIHE)=4.722 E(IMPR)=4.783 E(VDW )=15.647 E(ELEC)=47.414 | | E(HARM)=0.000 E(CDIH)=2.989 E(NCS )=0.000 E(NOE )=4.066 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4349.497 E(kin)=5823.445 temperature=401.822 | | Etotal =-10172.942 grad(E)=31.164 E(BOND)=1922.834 E(ANGL)=1614.159 | | E(DIHE)=2296.274 E(IMPR)=278.816 E(VDW )=448.005 E(ELEC)=-16792.685 | | E(HARM)=0.000 E(CDIH)=12.119 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 200 steps ----------------------- | E(kin)+E(total)=200.554 E(kin)=48.506 temperature=3.347 | | Etotal =178.008 grad(E)=0.423 E(BOND)=48.376 E(ANGL)=46.918 | | E(DIHE)=7.329 E(IMPR)=19.266 E(VDW )=36.965 E(ELEC)=109.618 | | E(HARM)=0.000 E(CDIH)=3.452 E(NCS )=0.000 E(NOE )=5.311 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.04450 13.47661 16.45507 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 4862 SELRPN: 779 atoms have been selected out of 4862 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 4862 SELRPN: 779 atoms have been selected out of 4862 SELRPN: 779 atoms have been selected out of 4862 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4862 atoms have been selected out of 4862 SELRPN: 4862 atoms have been selected out of 4862 SELRPN: 4862 atoms have been selected out of 4862 SELRPN: 4862 atoms have been selected out of 4862 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 4862 SELRPN: 11 atoms have been selected out of 4862 SELRPN: 11 atoms have been selected out of 4862 SELRPN: 11 atoms have been selected out of 4862 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 4862 SELRPN: 9 atoms have been selected out of 4862 SELRPN: 9 atoms have been selected out of 4862 SELRPN: 9 atoms have been selected out of 4862 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 4862 SELRPN: 6 atoms have been selected out of 4862 SELRPN: 6 atoms have been selected out of 4862 SELRPN: 6 atoms have been selected out of 4862 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 4862 SELRPN: 6 atoms have been selected out of 4862 SELRPN: 6 atoms have been selected out of 4862 SELRPN: 6 atoms have been selected out of 4862 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4862 SELRPN: 101 atoms have been selected out of 4862 SELRPN: 101 atoms have been selected out of 4862 SELRPN: 96 atoms have been selected out of 4862 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4862 SELRPN: 101 atoms have been selected out of 4862 SELRPN: 101 atoms have been selected out of 4862 SELRPN: 101 atoms have been selected out of 4862 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4862 SELRPN: 101 atoms have been selected out of 4862 SELRPN: 101 atoms have been selected out of 4862 SELRPN: 101 atoms have been selected out of 4862 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4862 SELRPN: 101 atoms have been selected out of 4862 SELRPN: 101 atoms have been selected out of 4862 SELRPN: 101 atoms have been selected out of 4862 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4862 SELRPN: 101 atoms have been selected out of 4862 SELRPN: 101 atoms have been selected out of 4862 SELRPN: 101 atoms have been selected out of 4862 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4862 atoms have been selected out of 4862 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4862 atoms have been selected out of 4862 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4862 atoms have been selected out of 4862 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= 14586 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.04450 13.47661 16.45507 velocity [A/ps] : -0.03433 0.05090 0.06199 ang. mom. [amu A/ps] : 192931.94033 -99348.76157 -29269.01607 kin. ener. [Kcal/mol] : 2.21127 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.04450 13.47661 16.45507 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)=-4833.651 E(kin)=5447.189 temperature=375.860 | | Etotal =-10280.840 grad(E)=30.369 E(BOND)=1850.771 E(ANGL)=1592.267 | | E(DIHE)=2280.266 E(IMPR)=372.944 E(VDW )=472.981 E(ELEC)=-16911.030 | | E(HARM)=0.000 E(CDIH)=15.241 E(NCS )=0.000 E(NOE )=45.720 | | 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 586600 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586343 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586542 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5250.590 E(kin)=5516.832 temperature=380.666 | | Etotal =-10767.422 grad(E)=29.183 E(BOND)=1740.144 E(ANGL)=1482.980 | | E(DIHE)=2298.631 E(IMPR)=259.184 E(VDW )=536.620 E(ELEC)=-17133.547 | | E(HARM)=0.000 E(CDIH)=9.668 E(NCS )=0.000 E(NOE )=38.896 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5065.518 E(kin)=5486.476 temperature=378.571 | | Etotal =-10551.994 grad(E)=29.823 E(BOND)=1821.803 E(ANGL)=1544.198 | | E(DIHE)=2301.799 E(IMPR)=293.922 E(VDW )=470.326 E(ELEC)=-17036.095 | | E(HARM)=0.000 E(CDIH)=8.772 E(NCS )=0.000 E(NOE )=43.282 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=125.712 E(kin)=43.446 temperature=2.998 | | Etotal =121.900 grad(E)=0.249 E(BOND)=37.647 E(ANGL)=38.975 | | E(DIHE)=10.011 E(IMPR)=33.424 E(VDW )=22.999 E(ELEC)=63.638 | | E(HARM)=0.000 E(CDIH)=2.335 E(NCS )=0.000 E(NOE )=2.654 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 586682 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586908 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587276 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587769 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5343.755 E(kin)=5439.229 temperature=375.311 | | Etotal =-10782.984 grad(E)=29.449 E(BOND)=1790.698 E(ANGL)=1499.929 | | E(DIHE)=2278.278 E(IMPR)=277.897 E(VDW )=559.573 E(ELEC)=-17248.960 | | E(HARM)=0.000 E(CDIH)=5.857 E(NCS )=0.000 E(NOE )=53.744 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-5299.615 E(kin)=5445.519 temperature=375.745 | | Etotal =-10745.134 grad(E)=29.491 E(BOND)=1799.993 E(ANGL)=1501.480 | | E(DIHE)=2297.275 E(IMPR)=274.460 E(VDW )=537.877 E(ELEC)=-17208.434 | | E(HARM)=0.000 E(CDIH)=9.343 E(NCS )=0.000 E(NOE )=42.872 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.964 E(kin)=43.008 temperature=2.968 | | Etotal =59.740 grad(E)=0.211 E(BOND)=33.453 E(ANGL)=29.057 | | E(DIHE)=10.754 E(IMPR)=9.680 E(VDW )=11.225 E(ELEC)=43.871 | | E(HARM)=0.000 E(CDIH)=2.602 E(NCS )=0.000 E(NOE )=5.385 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-5182.566 E(kin)=5465.998 temperature=377.158 | | Etotal =-10648.564 grad(E)=29.657 E(BOND)=1810.898 E(ANGL)=1522.839 | | E(DIHE)=2299.537 E(IMPR)=284.191 E(VDW )=504.102 E(ELEC)=-17122.265 | | E(HARM)=0.000 E(CDIH)=9.058 E(NCS )=0.000 E(NOE )=43.077 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=150.376 E(kin)=47.833 temperature=3.301 | | Etotal =136.161 grad(E)=0.284 E(BOND)=37.244 E(ANGL)=40.471 | | E(DIHE)=10.632 E(IMPR)=26.460 E(VDW )=38.318 E(ELEC)=102.041 | | E(HARM)=0.000 E(CDIH)=2.489 E(NCS )=0.000 E(NOE )=4.250 | | 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 588295 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588487 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588992 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589350 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5504.311 E(kin)=5472.887 temperature=377.634 | | Etotal =-10977.199 grad(E)=28.918 E(BOND)=1769.856 E(ANGL)=1494.362 | | E(DIHE)=2292.237 E(IMPR)=263.014 E(VDW )=713.733 E(ELEC)=-17556.141 | | E(HARM)=0.000 E(CDIH)=7.455 E(NCS )=0.000 E(NOE )=38.287 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5443.752 E(kin)=5454.321 temperature=376.353 | | Etotal =-10898.073 grad(E)=29.298 E(BOND)=1787.560 E(ANGL)=1510.145 | | E(DIHE)=2287.933 E(IMPR)=278.241 E(VDW )=621.018 E(ELEC)=-17435.485 | | E(HARM)=0.000 E(CDIH)=9.818 E(NCS )=0.000 E(NOE )=42.697 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=53.206 E(kin)=46.713 temperature=3.223 | | Etotal =61.592 grad(E)=0.187 E(BOND)=35.472 E(ANGL)=19.079 | | E(DIHE)=7.695 E(IMPR)=11.227 E(VDW )=46.611 E(ELEC)=69.390 | | E(HARM)=0.000 E(CDIH)=3.412 E(NCS )=0.000 E(NOE )=4.231 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-5269.628 E(kin)=5462.105 temperature=376.890 | | Etotal =-10731.734 grad(E)=29.537 E(BOND)=1803.119 E(ANGL)=1518.608 | | E(DIHE)=2295.669 E(IMPR)=282.207 E(VDW )=543.074 E(ELEC)=-17226.671 | | E(HARM)=0.000 E(CDIH)=9.311 E(NCS )=0.000 E(NOE )=42.950 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=176.574 E(kin)=47.781 temperature=3.297 | | Etotal =165.707 grad(E)=0.307 E(BOND)=38.278 E(ANGL)=35.342 | | E(DIHE)=11.181 E(IMPR)=22.729 E(VDW )=68.853 E(ELEC)=174.207 | | E(HARM)=0.000 E(CDIH)=2.853 E(NCS )=0.000 E(NOE )=4.247 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 589727 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590532 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591282 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591914 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5414.010 E(kin)=5369.651 temperature=370.510 | | Etotal =-10783.661 grad(E)=29.451 E(BOND)=1812.549 E(ANGL)=1509.358 | | E(DIHE)=2297.471 E(IMPR)=269.964 E(VDW )=702.065 E(ELEC)=-17416.383 | | E(HARM)=0.000 E(CDIH)=8.241 E(NCS )=0.000 E(NOE )=33.074 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5501.572 E(kin)=5421.723 temperature=374.103 | | Etotal =-10923.295 grad(E)=29.250 E(BOND)=1785.521 E(ANGL)=1496.370 | | E(DIHE)=2294.583 E(IMPR)=257.968 E(VDW )=673.963 E(ELEC)=-17481.314 | | E(HARM)=0.000 E(CDIH)=9.054 E(NCS )=0.000 E(NOE )=40.561 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.810 E(kin)=39.393 temperature=2.718 | | Etotal =63.411 grad(E)=0.164 E(BOND)=38.346 E(ANGL)=23.656 | | E(DIHE)=5.287 E(IMPR)=11.770 E(VDW )=32.788 E(ELEC)=59.403 | | E(HARM)=0.000 E(CDIH)=2.710 E(NCS )=0.000 E(NOE )=6.185 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5327.614 E(kin)=5452.010 temperature=376.193 | | Etotal =-10779.624 grad(E)=29.465 E(BOND)=1798.719 E(ANGL)=1513.048 | | E(DIHE)=2295.397 E(IMPR)=276.147 E(VDW )=575.796 E(ELEC)=-17290.332 | | E(HARM)=0.000 E(CDIH)=9.247 E(NCS )=0.000 E(NOE )=42.353 | | 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 200 steps ----------------------- | E(kin)+E(total)=184.030 E(kin)=49.051 temperature=3.385 | | Etotal =168.760 grad(E)=0.305 E(BOND)=39.046 E(ANGL)=34.197 | | E(DIHE)=10.049 E(IMPR)=23.071 E(VDW )=83.884 E(ELEC)=189.212 | | E(HARM)=0.000 E(CDIH)=2.820 E(NCS )=0.000 E(NOE )=4.916 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.04450 13.47661 16.45507 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 4862 SELRPN: 779 atoms have been selected out of 4862 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 4862 SELRPN: 779 atoms have been selected out of 4862 SELRPN: 779 atoms have been selected out of 4862 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4862 atoms have been selected out of 4862 SELRPN: 4862 atoms have been selected out of 4862 SELRPN: 4862 atoms have been selected out of 4862 SELRPN: 4862 atoms have been selected out of 4862 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 4862 SELRPN: 11 atoms have been selected out of 4862 SELRPN: 11 atoms have been selected out of 4862 SELRPN: 11 atoms have been selected out of 4862 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 4862 SELRPN: 9 atoms have been selected out of 4862 SELRPN: 9 atoms have been selected out of 4862 SELRPN: 9 atoms have been selected out of 4862 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 4862 SELRPN: 6 atoms have been selected out of 4862 SELRPN: 6 atoms have been selected out of 4862 SELRPN: 6 atoms have been selected out of 4862 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 4862 SELRPN: 6 atoms have been selected out of 4862 SELRPN: 6 atoms have been selected out of 4862 SELRPN: 6 atoms have been selected out of 4862 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4862 SELRPN: 101 atoms have been selected out of 4862 SELRPN: 101 atoms have been selected out of 4862 SELRPN: 96 atoms have been selected out of 4862 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4862 SELRPN: 101 atoms have been selected out of 4862 SELRPN: 101 atoms have been selected out of 4862 SELRPN: 101 atoms have been selected out of 4862 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4862 SELRPN: 101 atoms have been selected out of 4862 SELRPN: 101 atoms have been selected out of 4862 SELRPN: 101 atoms have been selected out of 4862 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4862 SELRPN: 101 atoms have been selected out of 4862 SELRPN: 101 atoms have been selected out of 4862 SELRPN: 101 atoms have been selected out of 4862 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4862 SELRPN: 101 atoms have been selected out of 4862 SELRPN: 101 atoms have been selected out of 4862 SELRPN: 101 atoms have been selected out of 4862 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4862 atoms have been selected out of 4862 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4862 atoms have been selected out of 4862 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4862 atoms have been selected out of 4862 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= 14586 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.04450 13.47661 16.45507 velocity [A/ps] : 0.00248 0.01638 -0.07028 ang. mom. [amu A/ps] :-137882.92125-108664.76530 68113.13980 kin. ener. [Kcal/mol] : 1.51458 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.04450 13.47661 16.45507 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)=-5605.298 E(kin)=5060.096 temperature=349.151 | | Etotal =-10665.394 grad(E)=29.349 E(BOND)=1780.950 E(ANGL)=1551.239 | | E(DIHE)=2297.471 E(IMPR)=377.950 E(VDW )=702.065 E(ELEC)=-17416.383 | | E(HARM)=0.000 E(CDIH)=8.241 E(NCS )=0.000 E(NOE )=33.074 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 591877 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591565 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591389 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6071.988 E(kin)=5088.394 temperature=351.103 | | Etotal =-11160.382 grad(E)=28.555 E(BOND)=1696.211 E(ANGL)=1457.654 | | E(DIHE)=2290.651 E(IMPR)=250.534 E(VDW )=651.854 E(ELEC)=-17552.892 | | E(HARM)=0.000 E(CDIH)=10.553 E(NCS )=0.000 E(NOE )=35.054 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5924.022 E(kin)=5129.825 temperature=353.962 | | Etotal =-11053.847 grad(E)=28.879 E(BOND)=1732.997 E(ANGL)=1464.999 | | E(DIHE)=2295.496 E(IMPR)=284.006 E(VDW )=625.444 E(ELEC)=-17505.637 | | E(HARM)=0.000 E(CDIH)=9.597 E(NCS )=0.000 E(NOE )=39.251 | | 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)=158.524 E(kin)=59.358 temperature=4.096 | | Etotal =129.341 grad(E)=0.262 E(BOND)=38.544 E(ANGL)=32.267 | | E(DIHE)=4.947 E(IMPR)=27.260 E(VDW )=35.500 E(ELEC)=67.222 | | E(HARM)=0.000 E(CDIH)=2.590 E(NCS )=0.000 E(NOE )=3.361 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 591154 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590951 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590924 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591056 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6180.324 E(kin)=5117.742 temperature=353.128 | | Etotal =-11298.066 grad(E)=28.634 E(BOND)=1704.516 E(ANGL)=1411.382 | | E(DIHE)=2275.444 E(IMPR)=242.847 E(VDW )=527.129 E(ELEC)=-17515.703 | | E(HARM)=0.000 E(CDIH)=5.011 E(NCS )=0.000 E(NOE )=51.309 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6114.506 E(kin)=5087.234 temperature=351.023 | | Etotal =-11201.740 grad(E)=28.636 E(BOND)=1717.477 E(ANGL)=1428.449 | | E(DIHE)=2281.427 E(IMPR)=260.833 E(VDW )=580.840 E(ELEC)=-17519.747 | | E(HARM)=0.000 E(CDIH)=9.035 E(NCS )=0.000 E(NOE )=39.948 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=49.536 E(kin)=39.005 temperature=2.691 | | Etotal =64.190 grad(E)=0.183 E(BOND)=33.249 E(ANGL)=22.279 | | E(DIHE)=7.821 E(IMPR)=12.425 E(VDW )=27.719 E(ELEC)=39.003 | | E(HARM)=0.000 E(CDIH)=2.581 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 100 steps ----------------------------- | E(kin)+E(total)=-6019.264 E(kin)=5108.530 temperature=352.493 | | Etotal =-11127.793 grad(E)=28.758 E(BOND)=1725.237 E(ANGL)=1446.724 | | E(DIHE)=2288.461 E(IMPR)=272.419 E(VDW )=603.142 E(ELEC)=-17512.692 | | E(HARM)=0.000 E(CDIH)=9.316 E(NCS )=0.000 E(NOE )=39.600 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=151.205 E(kin)=54.552 temperature=3.764 | | Etotal =126.067 grad(E)=0.257 E(BOND)=36.821 E(ANGL)=33.208 | | E(DIHE)=9.607 E(IMPR)=24.145 E(VDW )=38.880 E(ELEC)=55.405 | | E(HARM)=0.000 E(CDIH)=2.601 E(NCS )=0.000 E(NOE )=3.868 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 591054 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591442 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591478 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6235.987 E(kin)=5153.581 temperature=355.601 | | Etotal =-11389.569 grad(E)=28.540 E(BOND)=1605.048 E(ANGL)=1404.618 | | E(DIHE)=2292.269 E(IMPR)=268.771 E(VDW )=631.698 E(ELEC)=-17656.249 | | E(HARM)=0.000 E(CDIH)=12.001 E(NCS )=0.000 E(NOE )=52.276 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6207.415 E(kin)=5080.468 temperature=350.556 | | Etotal =-11287.883 grad(E)=28.555 E(BOND)=1705.375 E(ANGL)=1393.464 | | E(DIHE)=2290.509 E(IMPR)=260.825 E(VDW )=625.211 E(ELEC)=-17616.140 | | E(HARM)=0.000 E(CDIH)=7.887 E(NCS )=0.000 E(NOE )=44.986 | | 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 50 steps ----------------------- | E(kin)+E(total)=15.532 E(kin)=41.072 temperature=2.834 | | Etotal =43.163 grad(E)=0.198 E(BOND)=37.809 E(ANGL)=23.344 | | E(DIHE)=5.664 E(IMPR)=8.416 E(VDW )=43.383 E(ELEC)=52.354 | | E(HARM)=0.000 E(CDIH)=2.171 E(NCS )=0.000 E(NOE )=5.822 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6081.981 E(kin)=5099.176 temperature=351.847 | | Etotal =-11181.157 grad(E)=28.690 E(BOND)=1718.616 E(ANGL)=1428.971 | | E(DIHE)=2289.144 E(IMPR)=268.555 E(VDW )=610.498 E(ELEC)=-17547.175 | | E(HARM)=0.000 E(CDIH)=8.839 E(NCS )=0.000 E(NOE )=41.395 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=152.280 E(kin)=52.165 temperature=3.599 | | Etotal =130.044 grad(E)=0.257 E(BOND)=38.315 E(ANGL)=39.334 | | E(DIHE)=8.553 E(IMPR)=21.027 E(VDW )=41.754 E(ELEC)=73.063 | | E(HARM)=0.000 E(CDIH)=2.556 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 | ------------------------------------------------------------------------------- NBONDS: found 591751 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592020 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592701 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592838 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6353.195 E(kin)=5069.429 temperature=349.795 | | Etotal =-11422.624 grad(E)=28.189 E(BOND)=1637.380 E(ANGL)=1415.536 | | E(DIHE)=2281.113 E(IMPR)=265.896 E(VDW )=689.206 E(ELEC)=-17775.075 | | E(HARM)=0.000 E(CDIH)=15.055 E(NCS )=0.000 E(NOE )=48.266 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6278.024 E(kin)=5084.426 temperature=350.830 | | Etotal =-11362.450 grad(E)=28.442 E(BOND)=1697.420 E(ANGL)=1409.163 | | E(DIHE)=2282.459 E(IMPR)=267.119 E(VDW )=667.578 E(ELEC)=-17742.440 | | E(HARM)=0.000 E(CDIH)=10.092 E(NCS )=0.000 E(NOE )=46.159 | | 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)=32.617 E(kin)=38.202 temperature=2.636 | | Etotal =54.000 grad(E)=0.313 E(BOND)=34.836 E(ANGL)=32.008 | | E(DIHE)=5.792 E(IMPR)=11.788 E(VDW )=16.276 E(ELEC)=49.236 | | E(HARM)=0.000 E(CDIH)=2.744 E(NCS )=0.000 E(NOE )=5.334 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6130.991 E(kin)=5095.488 temperature=351.593 | | Etotal =-11226.480 grad(E)=28.628 E(BOND)=1713.317 E(ANGL)=1424.019 | | E(DIHE)=2287.472 E(IMPR)=268.196 E(VDW )=624.768 E(ELEC)=-17595.991 | | E(HARM)=0.000 E(CDIH)=9.153 E(NCS )=0.000 E(NOE )=42.586 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=157.683 E(kin)=49.463 temperature=3.413 | | Etotal =139.911 grad(E)=0.293 E(BOND)=38.583 E(ANGL)=38.602 | | E(DIHE)=8.464 E(IMPR)=19.150 E(VDW )=44.550 E(ELEC)=108.438 | | E(HARM)=0.000 E(CDIH)=2.660 E(NCS )=0.000 E(NOE )=5.671 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.04450 13.47661 16.45507 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 4862 SELRPN: 779 atoms have been selected out of 4862 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 4862 SELRPN: 779 atoms have been selected out of 4862 SELRPN: 779 atoms have been selected out of 4862 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4862 atoms have been selected out of 4862 SELRPN: 4862 atoms have been selected out of 4862 SELRPN: 4862 atoms have been selected out of 4862 SELRPN: 4862 atoms have been selected out of 4862 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 4862 SELRPN: 11 atoms have been selected out of 4862 SELRPN: 11 atoms have been selected out of 4862 SELRPN: 11 atoms have been selected out of 4862 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 4862 SELRPN: 9 atoms have been selected out of 4862 SELRPN: 9 atoms have been selected out of 4862 SELRPN: 9 atoms have been selected out of 4862 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 4862 SELRPN: 6 atoms have been selected out of 4862 SELRPN: 6 atoms have been selected out of 4862 SELRPN: 6 atoms have been selected out of 4862 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 4862 SELRPN: 6 atoms have been selected out of 4862 SELRPN: 6 atoms have been selected out of 4862 SELRPN: 6 atoms have been selected out of 4862 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4862 SELRPN: 101 atoms have been selected out of 4862 SELRPN: 101 atoms have been selected out of 4862 SELRPN: 96 atoms have been selected out of 4862 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4862 SELRPN: 101 atoms have been selected out of 4862 SELRPN: 101 atoms have been selected out of 4862 SELRPN: 101 atoms have been selected out of 4862 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4862 SELRPN: 101 atoms have been selected out of 4862 SELRPN: 101 atoms have been selected out of 4862 SELRPN: 101 atoms have been selected out of 4862 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4862 SELRPN: 101 atoms have been selected out of 4862 SELRPN: 101 atoms have been selected out of 4862 SELRPN: 101 atoms have been selected out of 4862 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4862 SELRPN: 101 atoms have been selected out of 4862 SELRPN: 101 atoms have been selected out of 4862 SELRPN: 101 atoms have been selected out of 4862 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4862 atoms have been selected out of 4862 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4862 atoms have been selected out of 4862 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4862 atoms have been selected out of 4862 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= 14586 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.04450 13.47661 16.45507 velocity [A/ps] : 0.01033 -0.02523 -0.01876 ang. mom. [amu A/ps] : -4251.44823 -31246.70755 206048.29723 kin. ener. [Kcal/mol] : 0.31816 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.04450 13.47661 16.45507 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)=-6562.545 E(kin)=4737.841 temperature=326.915 | | Etotal =-11300.387 grad(E)=28.197 E(BOND)=1610.138 E(ANGL)=1458.657 | | E(DIHE)=2281.113 E(IMPR)=372.254 E(VDW )=689.206 E(ELEC)=-17775.075 | | E(HARM)=0.000 E(CDIH)=15.055 E(NCS )=0.000 E(NOE )=48.266 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 593377 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593689 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593866 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6963.437 E(kin)=4757.392 temperature=328.264 | | Etotal =-11720.829 grad(E)=27.861 E(BOND)=1578.650 E(ANGL)=1345.980 | | E(DIHE)=2274.750 E(IMPR)=254.862 E(VDW )=661.458 E(ELEC)=-17908.051 | | E(HARM)=0.000 E(CDIH)=12.481 E(NCS )=0.000 E(NOE )=59.040 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6820.806 E(kin)=4760.423 temperature=328.473 | | Etotal =-11581.229 grad(E)=27.987 E(BOND)=1645.346 E(ANGL)=1368.918 | | E(DIHE)=2286.636 E(IMPR)=272.916 E(VDW )=646.209 E(ELEC)=-17855.731 | | E(HARM)=0.000 E(CDIH)=10.035 E(NCS )=0.000 E(NOE )=44.443 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=125.334 E(kin)=40.180 temperature=2.772 | | Etotal =105.410 grad(E)=0.343 E(BOND)=37.905 E(ANGL)=39.031 | | E(DIHE)=6.734 E(IMPR)=22.595 E(VDW )=25.853 E(ELEC)=41.430 | | E(HARM)=0.000 E(CDIH)=2.565 E(NCS )=0.000 E(NOE )=8.595 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 594177 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594485 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594830 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595419 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7090.679 E(kin)=4684.115 temperature=323.208 | | Etotal =-11774.794 grad(E)=27.868 E(BOND)=1615.219 E(ANGL)=1351.926 | | E(DIHE)=2274.710 E(IMPR)=243.629 E(VDW )=664.080 E(ELEC)=-17978.568 | | E(HARM)=0.000 E(CDIH)=9.193 E(NCS )=0.000 E(NOE )=45.017 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7037.971 E(kin)=4724.403 temperature=325.988 | | Etotal =-11762.374 grad(E)=27.661 E(BOND)=1627.746 E(ANGL)=1320.439 | | E(DIHE)=2285.752 E(IMPR)=239.435 E(VDW )=675.890 E(ELEC)=-17968.681 | | E(HARM)=0.000 E(CDIH)=8.390 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)=26.218 E(kin)=28.121 temperature=1.940 | | Etotal =33.734 grad(E)=0.183 E(BOND)=18.680 E(ANGL)=21.260 | | E(DIHE)=9.733 E(IMPR)=8.411 E(VDW )=21.514 E(ELEC)=20.148 | | E(HARM)=0.000 E(CDIH)=2.260 E(NCS )=0.000 E(NOE )=9.309 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6929.389 E(kin)=4742.413 temperature=327.230 | | Etotal =-11671.801 grad(E)=27.824 E(BOND)=1636.546 E(ANGL)=1344.678 | | E(DIHE)=2286.194 E(IMPR)=256.176 E(VDW )=661.049 E(ELEC)=-17912.206 | | E(HARM)=0.000 E(CDIH)=9.213 E(NCS )=0.000 E(NOE )=46.549 | | 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 100 steps ----------------------- | E(kin)+E(total)=141.379 E(kin)=39.077 temperature=2.696 | | Etotal =119.700 grad(E)=0.319 E(BOND)=31.149 E(ANGL)=39.689 | | E(DIHE)=8.381 E(IMPR)=23.893 E(VDW )=28.033 E(ELEC)=65.197 | | E(HARM)=0.000 E(CDIH)=2.553 E(NCS )=0.000 E(NOE )=9.203 | | 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 596196 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596907 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597939 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7201.831 E(kin)=4744.354 temperature=327.364 | | Etotal =-11946.185 grad(E)=27.801 E(BOND)=1618.805 E(ANGL)=1268.071 | | E(DIHE)=2302.769 E(IMPR)=247.056 E(VDW )=715.636 E(ELEC)=-18151.707 | | E(HARM)=0.000 E(CDIH)=3.520 E(NCS )=0.000 E(NOE )=49.664 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7147.450 E(kin)=4725.872 temperature=326.089 | | Etotal =-11873.323 grad(E)=27.501 E(BOND)=1617.736 E(ANGL)=1317.879 | | E(DIHE)=2293.535 E(IMPR)=244.466 E(VDW )=690.053 E(ELEC)=-18091.440 | | E(HARM)=0.000 E(CDIH)=7.823 E(NCS )=0.000 E(NOE )=46.627 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.450 E(kin)=31.741 temperature=2.190 | | Etotal =56.831 grad(E)=0.283 E(BOND)=26.281 E(ANGL)=26.978 | | E(DIHE)=9.990 E(IMPR)=10.428 E(VDW )=17.512 E(ELEC)=36.191 | | E(HARM)=0.000 E(CDIH)=2.121 E(NCS )=0.000 E(NOE )=7.874 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7002.076 E(kin)=4736.899 temperature=326.850 | | Etotal =-11738.975 grad(E)=27.716 E(BOND)=1630.276 E(ANGL)=1335.745 | | E(DIHE)=2288.641 E(IMPR)=252.272 E(VDW )=670.717 E(ELEC)=-17971.951 | | E(HARM)=0.000 E(CDIH)=8.749 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=156.880 E(kin)=37.611 temperature=2.595 | | Etotal =140.190 grad(E)=0.343 E(BOND)=30.915 E(ANGL)=38.110 | | E(DIHE)=9.595 E(IMPR)=21.150 E(VDW )=28.514 E(ELEC)=102.025 | | E(HARM)=0.000 E(CDIH)=2.505 E(NCS )=0.000 E(NOE )=8.783 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 598920 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599595 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600561 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601412 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7303.122 E(kin)=4739.487 temperature=327.028 | | Etotal =-12042.609 grad(E)=27.019 E(BOND)=1586.357 E(ANGL)=1269.899 | | E(DIHE)=2287.167 E(IMPR)=263.202 E(VDW )=831.673 E(ELEC)=-18330.737 | | E(HARM)=0.000 E(CDIH)=11.283 E(NCS )=0.000 E(NOE )=38.548 | | 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)=-7293.885 E(kin)=4720.888 temperature=325.745 | | Etotal =-12014.773 grad(E)=27.298 E(BOND)=1610.001 E(ANGL)=1283.709 | | E(DIHE)=2297.400 E(IMPR)=255.905 E(VDW )=780.159 E(ELEC)=-18292.902 | | E(HARM)=0.000 E(CDIH)=8.294 E(NCS )=0.000 E(NOE )=42.661 | | 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)=37.554 E(kin)=32.986 temperature=2.276 | | Etotal =42.103 grad(E)=0.351 E(BOND)=28.926 E(ANGL)=26.807 | | E(DIHE)=8.055 E(IMPR)=9.582 E(VDW )=43.236 E(ELEC)=60.559 | | E(HARM)=0.000 E(CDIH)=2.852 E(NCS )=0.000 E(NOE )=3.560 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7075.028 E(kin)=4732.896 temperature=326.574 | | Etotal =-11807.925 grad(E)=27.612 E(BOND)=1625.207 E(ANGL)=1322.736 | | E(DIHE)=2290.831 E(IMPR)=253.181 E(VDW )=698.078 E(ELEC)=-18052.189 | | E(HARM)=0.000 E(CDIH)=8.635 E(NCS )=0.000 E(NOE )=45.597 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=186.487 E(kin)=37.163 temperature=2.564 | | Etotal =171.596 grad(E)=0.390 E(BOND)=31.671 E(ANGL)=42.150 | | E(DIHE)=9.983 E(IMPR)=18.997 E(VDW )=57.645 E(ELEC)=167.446 | | E(HARM)=0.000 E(CDIH)=2.604 E(NCS )=0.000 E(NOE )=7.993 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.04450 13.47661 16.45507 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 4862 SELRPN: 779 atoms have been selected out of 4862 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 4862 SELRPN: 779 atoms have been selected out of 4862 SELRPN: 779 atoms have been selected out of 4862 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4862 atoms have been selected out of 4862 SELRPN: 4862 atoms have been selected out of 4862 SELRPN: 4862 atoms have been selected out of 4862 SELRPN: 4862 atoms have been selected out of 4862 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 4862 SELRPN: 11 atoms have been selected out of 4862 SELRPN: 11 atoms have been selected out of 4862 SELRPN: 11 atoms have been selected out of 4862 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 4862 SELRPN: 9 atoms have been selected out of 4862 SELRPN: 9 atoms have been selected out of 4862 SELRPN: 9 atoms have been selected out of 4862 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 4862 SELRPN: 6 atoms have been selected out of 4862 SELRPN: 6 atoms have been selected out of 4862 SELRPN: 6 atoms have been selected out of 4862 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 4862 SELRPN: 6 atoms have been selected out of 4862 SELRPN: 6 atoms have been selected out of 4862 SELRPN: 6 atoms have been selected out of 4862 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4862 SELRPN: 101 atoms have been selected out of 4862 SELRPN: 101 atoms have been selected out of 4862 SELRPN: 96 atoms have been selected out of 4862 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4862 SELRPN: 101 atoms have been selected out of 4862 SELRPN: 101 atoms have been selected out of 4862 SELRPN: 101 atoms have been selected out of 4862 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4862 SELRPN: 101 atoms have been selected out of 4862 SELRPN: 101 atoms have been selected out of 4862 SELRPN: 101 atoms have been selected out of 4862 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4862 SELRPN: 101 atoms have been selected out of 4862 SELRPN: 101 atoms have been selected out of 4862 SELRPN: 101 atoms have been selected out of 4862 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4862 SELRPN: 101 atoms have been selected out of 4862 SELRPN: 101 atoms have been selected out of 4862 SELRPN: 101 atoms have been selected out of 4862 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4862 atoms have been selected out of 4862 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4862 atoms have been selected out of 4862 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4862 atoms have been selected out of 4862 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= 14586 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.04450 13.47661 16.45507 velocity [A/ps] : 0.01314 -0.00577 -0.02414 ang. mom. [amu A/ps] : 77882.93765 41556.90394-250924.35435 kin. ener. [Kcal/mol] : 0.22909 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.04450 13.47661 16.45507 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)=-7555.430 E(kin)=4372.818 temperature=301.728 | | Etotal =-11928.247 grad(E)=27.104 E(BOND)=1560.664 E(ANGL)=1307.581 | | E(DIHE)=2287.167 E(IMPR)=365.574 E(VDW )=831.673 E(ELEC)=-18330.737 | | E(HARM)=0.000 E(CDIH)=11.283 E(NCS )=0.000 E(NOE )=38.548 | | 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 601965 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602102 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602100 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7909.356 E(kin)=4350.034 temperature=300.156 | | Etotal =-12259.390 grad(E)=27.041 E(BOND)=1564.310 E(ANGL)=1186.283 | | E(DIHE)=2298.002 E(IMPR)=239.158 E(VDW )=836.670 E(ELEC)=-18445.838 | | E(HARM)=0.000 E(CDIH)=8.868 E(NCS )=0.000 E(NOE )=53.157 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7789.828 E(kin)=4391.413 temperature=303.011 | | Etotal =-12181.241 grad(E)=27.081 E(BOND)=1580.024 E(ANGL)=1269.136 | | E(DIHE)=2291.508 E(IMPR)=260.516 E(VDW )=816.642 E(ELEC)=-18451.835 | | E(HARM)=0.000 E(CDIH)=8.463 E(NCS )=0.000 E(NOE )=44.305 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=122.834 E(kin)=44.202 temperature=3.050 | | Etotal =105.180 grad(E)=0.249 E(BOND)=23.789 E(ANGL)=37.224 | | E(DIHE)=8.038 E(IMPR)=27.805 E(VDW )=13.143 E(ELEC)=47.488 | | E(HARM)=0.000 E(CDIH)=2.192 E(NCS )=0.000 E(NOE )=3.505 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 602210 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602422 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602528 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8043.408 E(kin)=4395.895 temperature=303.320 | | Etotal =-12439.304 grad(E)=26.991 E(BOND)=1565.761 E(ANGL)=1233.274 | | E(DIHE)=2283.396 E(IMPR)=219.492 E(VDW )=815.735 E(ELEC)=-18610.756 | | E(HARM)=0.000 E(CDIH)=8.061 E(NCS )=0.000 E(NOE )=45.734 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7963.057 E(kin)=4366.494 temperature=301.292 | | Etotal =-12329.550 grad(E)=26.820 E(BOND)=1567.207 E(ANGL)=1254.544 | | E(DIHE)=2288.264 E(IMPR)=234.658 E(VDW )=820.352 E(ELEC)=-18545.955 | | E(HARM)=0.000 E(CDIH)=7.792 E(NCS )=0.000 E(NOE )=43.587 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.166 E(kin)=30.796 temperature=2.125 | | Etotal =55.867 grad(E)=0.265 E(BOND)=24.731 E(ANGL)=24.390 | | E(DIHE)=6.055 E(IMPR)=11.215 E(VDW )=8.665 E(ELEC)=41.243 | | E(HARM)=0.000 E(CDIH)=2.350 E(NCS )=0.000 E(NOE )=3.877 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7876.442 E(kin)=4378.953 temperature=302.151 | | Etotal =-12255.395 grad(E)=26.951 E(BOND)=1573.615 E(ANGL)=1261.840 | | E(DIHE)=2289.886 E(IMPR)=247.587 E(VDW )=818.497 E(ELEC)=-18498.895 | | E(HARM)=0.000 E(CDIH)=8.128 E(NCS )=0.000 E(NOE )=43.946 | | 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 100 steps ----------------------- | E(kin)+E(total)=125.597 E(kin)=40.079 temperature=2.766 | | Etotal =112.209 grad(E)=0.289 E(BOND)=25.097 E(ANGL)=32.303 | | E(DIHE)=7.298 E(IMPR)=24.831 E(VDW )=11.285 E(ELEC)=64.751 | | E(HARM)=0.000 E(CDIH)=2.297 E(NCS )=0.000 E(NOE )=3.713 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 602349 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602269 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602377 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602605 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8080.345 E(kin)=4307.321 temperature=297.209 | | Etotal =-12387.665 grad(E)=26.890 E(BOND)=1572.975 E(ANGL)=1280.126 | | E(DIHE)=2286.941 E(IMPR)=202.979 E(VDW )=867.064 E(ELEC)=-18653.418 | | E(HARM)=0.000 E(CDIH)=7.970 E(NCS )=0.000 E(NOE )=47.697 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8085.260 E(kin)=4349.652 temperature=300.129 | | Etotal =-12434.912 grad(E)=26.661 E(BOND)=1550.452 E(ANGL)=1235.751 | | E(DIHE)=2298.922 E(IMPR)=226.969 E(VDW )=834.189 E(ELEC)=-18635.438 | | E(HARM)=0.000 E(CDIH)=9.841 E(NCS )=0.000 E(NOE )=44.402 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.501 E(kin)=37.290 temperature=2.573 | | Etotal =40.893 grad(E)=0.217 E(BOND)=24.500 E(ANGL)=21.801 | | E(DIHE)=10.364 E(IMPR)=15.032 E(VDW )=19.437 E(ELEC)=20.369 | | E(HARM)=0.000 E(CDIH)=3.277 E(NCS )=0.000 E(NOE )=2.986 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7946.048 E(kin)=4369.186 temperature=301.477 | | Etotal =-12315.234 grad(E)=26.854 E(BOND)=1565.894 E(ANGL)=1253.144 | | E(DIHE)=2292.898 E(IMPR)=240.714 E(VDW )=823.728 E(ELEC)=-18544.409 | | E(HARM)=0.000 E(CDIH)=8.699 E(NCS )=0.000 E(NOE )=44.098 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=142.851 E(kin)=41.536 temperature=2.866 | | Etotal =126.936 grad(E)=0.300 E(BOND)=27.189 E(ANGL)=31.707 | | E(DIHE)=9.458 E(IMPR)=24.101 E(VDW )=16.295 E(ELEC)=84.122 | | E(HARM)=0.000 E(CDIH)=2.783 E(NCS )=0.000 E(NOE )=3.494 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 603027 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603241 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603460 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8078.151 E(kin)=4296.591 temperature=296.468 | | Etotal =-12374.742 grad(E)=26.839 E(BOND)=1581.617 E(ANGL)=1296.042 | | E(DIHE)=2278.451 E(IMPR)=236.981 E(VDW )=885.322 E(ELEC)=-18708.483 | | E(HARM)=0.000 E(CDIH)=9.159 E(NCS )=0.000 E(NOE )=46.168 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8063.616 E(kin)=4346.772 temperature=299.931 | | Etotal =-12410.388 grad(E)=26.726 E(BOND)=1561.204 E(ANGL)=1259.983 | | E(DIHE)=2276.561 E(IMPR)=225.184 E(VDW )=872.735 E(ELEC)=-18661.627 | | E(HARM)=0.000 E(CDIH)=9.524 E(NCS )=0.000 E(NOE )=46.048 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.359 E(kin)=32.083 temperature=2.214 | | Etotal =35.390 grad(E)=0.158 E(BOND)=22.090 E(ANGL)=31.118 | | E(DIHE)=6.731 E(IMPR)=13.839 E(VDW )=19.313 E(ELEC)=26.352 | | E(HARM)=0.000 E(CDIH)=2.205 E(NCS )=0.000 E(NOE )=6.007 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7975.440 E(kin)=4363.583 temperature=301.091 | | Etotal =-12339.023 grad(E)=26.822 E(BOND)=1564.722 E(ANGL)=1254.853 | | E(DIHE)=2288.814 E(IMPR)=236.832 E(VDW )=835.980 E(ELEC)=-18573.714 | | E(HARM)=0.000 E(CDIH)=8.905 E(NCS )=0.000 E(NOE )=44.586 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=134.203 E(kin)=40.564 temperature=2.799 | | Etotal =118.724 grad(E)=0.277 E(BOND)=26.087 E(ANGL)=31.699 | | E(DIHE)=11.334 E(IMPR)=22.994 E(VDW )=27.253 E(ELEC)=89.762 | | E(HARM)=0.000 E(CDIH)=2.675 E(NCS )=0.000 E(NOE )=4.347 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.04450 13.47661 16.45507 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 4862 SELRPN: 779 atoms have been selected out of 4862 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 4862 SELRPN: 779 atoms have been selected out of 4862 SELRPN: 779 atoms have been selected out of 4862 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4862 atoms have been selected out of 4862 SELRPN: 4862 atoms have been selected out of 4862 SELRPN: 4862 atoms have been selected out of 4862 SELRPN: 4862 atoms have been selected out of 4862 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 4862 SELRPN: 11 atoms have been selected out of 4862 SELRPN: 11 atoms have been selected out of 4862 SELRPN: 11 atoms have been selected out of 4862 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 4862 SELRPN: 9 atoms have been selected out of 4862 SELRPN: 9 atoms have been selected out of 4862 SELRPN: 9 atoms have been selected out of 4862 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 4862 SELRPN: 6 atoms have been selected out of 4862 SELRPN: 6 atoms have been selected out of 4862 SELRPN: 6 atoms have been selected out of 4862 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 4862 SELRPN: 6 atoms have been selected out of 4862 SELRPN: 6 atoms have been selected out of 4862 SELRPN: 6 atoms have been selected out of 4862 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4862 SELRPN: 101 atoms have been selected out of 4862 SELRPN: 101 atoms have been selected out of 4862 SELRPN: 96 atoms have been selected out of 4862 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4862 SELRPN: 101 atoms have been selected out of 4862 SELRPN: 101 atoms have been selected out of 4862 SELRPN: 101 atoms have been selected out of 4862 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4862 SELRPN: 101 atoms have been selected out of 4862 SELRPN: 101 atoms have been selected out of 4862 SELRPN: 101 atoms have been selected out of 4862 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4862 SELRPN: 101 atoms have been selected out of 4862 SELRPN: 101 atoms have been selected out of 4862 SELRPN: 101 atoms have been selected out of 4862 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4862 SELRPN: 101 atoms have been selected out of 4862 SELRPN: 101 atoms have been selected out of 4862 SELRPN: 101 atoms have been selected out of 4862 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4862 atoms have been selected out of 4862 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4862 atoms have been selected out of 4862 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4862 atoms have been selected out of 4862 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= 14586 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.04450 13.47661 16.45507 velocity [A/ps] : 0.01743 0.05652 0.02550 ang. mom. [amu A/ps] : 34724.13487 100718.76329 -32931.76809 kin. ener. [Kcal/mol] : 1.20527 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.04450 13.47661 16.45507 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)=-8351.832 E(kin)=3937.145 temperature=271.666 | | Etotal =-12288.977 grad(E)=27.014 E(BOND)=1557.417 E(ANGL)=1336.095 | | E(DIHE)=2278.451 E(IMPR)=306.893 E(VDW )=885.322 E(ELEC)=-18708.483 | | E(HARM)=0.000 E(CDIH)=9.159 E(NCS )=0.000 E(NOE )=46.168 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 603128 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602810 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602559 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8750.001 E(kin)=3987.982 temperature=275.174 | | Etotal =-12737.983 grad(E)=25.991 E(BOND)=1482.606 E(ANGL)=1179.110 | | E(DIHE)=2292.216 E(IMPR)=245.447 E(VDW )=829.717 E(ELEC)=-18827.824 | | E(HARM)=0.000 E(CDIH)=9.393 E(NCS )=0.000 E(NOE )=51.352 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8610.150 E(kin)=4034.896 temperature=278.411 | | Etotal =-12645.046 grad(E)=26.035 E(BOND)=1503.788 E(ANGL)=1187.487 | | E(DIHE)=2286.951 E(IMPR)=239.187 E(VDW )=826.287 E(ELEC)=-18743.564 | | E(HARM)=0.000 E(CDIH)=9.185 E(NCS )=0.000 E(NOE )=45.633 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=132.677 E(kin)=38.111 temperature=2.630 | | Etotal =110.727 grad(E)=0.276 E(BOND)=29.565 E(ANGL)=35.788 | | E(DIHE)=4.527 E(IMPR)=13.860 E(VDW )=24.753 E(ELEC)=51.310 | | E(HARM)=0.000 E(CDIH)=2.907 E(NCS )=0.000 E(NOE )=5.621 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 602549 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602488 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602817 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8838.980 E(kin)=4049.454 temperature=279.416 | | Etotal =-12888.434 grad(E)=25.337 E(BOND)=1455.511 E(ANGL)=1124.541 | | E(DIHE)=2287.893 E(IMPR)=229.667 E(VDW )=952.185 E(ELEC)=-18982.044 | | E(HARM)=0.000 E(CDIH)=2.873 E(NCS )=0.000 E(NOE )=40.940 | | 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)=-8794.880 E(kin)=3997.135 temperature=275.806 | | Etotal =-12792.015 grad(E)=25.787 E(BOND)=1492.789 E(ANGL)=1148.829 | | E(DIHE)=2289.795 E(IMPR)=221.096 E(VDW )=876.604 E(ELEC)=-18874.108 | | E(HARM)=0.000 E(CDIH)=8.623 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.507 E(kin)=26.445 temperature=1.825 | | Etotal =35.073 grad(E)=0.181 E(BOND)=26.607 E(ANGL)=17.882 | | E(DIHE)=5.770 E(IMPR)=10.040 E(VDW )=44.521 E(ELEC)=63.258 | | E(HARM)=0.000 E(CDIH)=3.766 E(NCS )=0.000 E(NOE )=5.824 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8702.515 E(kin)=4016.015 temperature=277.108 | | Etotal =-12718.530 grad(E)=25.911 E(BOND)=1498.288 E(ANGL)=1168.158 | | E(DIHE)=2288.373 E(IMPR)=230.141 E(VDW )=851.445 E(ELEC)=-18808.836 | | E(HARM)=0.000 E(CDIH)=8.904 E(NCS )=0.000 E(NOE )=44.995 | | 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 100 steps ----------------------- | E(kin)+E(total)=132.613 E(kin)=37.847 temperature=2.611 | | Etotal =110.206 grad(E)=0.264 E(BOND)=28.658 E(ANGL)=34.262 | | E(DIHE)=5.377 E(IMPR)=15.109 E(VDW )=43.936 E(ELEC)=87.049 | | E(HARM)=0.000 E(CDIH)=3.376 E(NCS )=0.000 E(NOE )=5.758 | | 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 603141 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603843 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604534 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9013.640 E(kin)=3982.686 temperature=274.809 | | Etotal =-12996.325 grad(E)=25.452 E(BOND)=1472.248 E(ANGL)=1070.479 | | E(DIHE)=2292.852 E(IMPR)=189.072 E(VDW )=951.937 E(ELEC)=-19028.990 | | E(HARM)=0.000 E(CDIH)=3.339 E(NCS )=0.000 E(NOE )=52.737 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8925.449 E(kin)=4005.595 temperature=276.389 | | Etotal =-12931.044 grad(E)=25.589 E(BOND)=1484.284 E(ANGL)=1134.084 | | E(DIHE)=2286.321 E(IMPR)=212.912 E(VDW )=897.763 E(ELEC)=-18997.576 | | E(HARM)=0.000 E(CDIH)=5.449 E(NCS )=0.000 E(NOE )=45.720 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.197 E(kin)=22.308 temperature=1.539 | | Etotal =51.460 grad(E)=0.188 E(BOND)=19.605 E(ANGL)=31.856 | | E(DIHE)=4.310 E(IMPR)=10.096 E(VDW )=24.727 E(ELEC)=36.974 | | E(HARM)=0.000 E(CDIH)=2.247 E(NCS )=0.000 E(NOE )=6.520 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8776.826 E(kin)=4012.542 temperature=276.869 | | Etotal =-12789.368 grad(E)=25.803 E(BOND)=1493.620 E(ANGL)=1156.800 | | E(DIHE)=2287.689 E(IMPR)=224.398 E(VDW )=866.885 E(ELEC)=-18871.749 | | E(HARM)=0.000 E(CDIH)=7.752 E(NCS )=0.000 E(NOE )=45.237 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=153.231 E(kin)=33.837 temperature=2.335 | | Etotal =137.897 grad(E)=0.285 E(BOND)=26.818 E(ANGL)=37.133 | | E(DIHE)=5.139 E(IMPR)=15.878 E(VDW )=44.356 E(ELEC)=115.860 | | E(HARM)=0.000 E(CDIH)=3.455 E(NCS )=0.000 E(NOE )=6.033 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 605029 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605765 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8950.413 E(kin)=3998.288 temperature=275.885 | | Etotal =-12948.701 grad(E)=25.609 E(BOND)=1468.295 E(ANGL)=1143.785 | | E(DIHE)=2269.496 E(IMPR)=207.191 E(VDW )=877.866 E(ELEC)=-18962.043 | | E(HARM)=0.000 E(CDIH)=8.402 E(NCS )=0.000 E(NOE )=38.308 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8976.984 E(kin)=3978.410 temperature=274.513 | | Etotal =-12955.394 grad(E)=25.518 E(BOND)=1473.962 E(ANGL)=1128.001 | | E(DIHE)=2285.254 E(IMPR)=212.773 E(VDW )=923.249 E(ELEC)=-19029.088 | | E(HARM)=0.000 E(CDIH)=5.518 E(NCS )=0.000 E(NOE )=44.938 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.552 E(kin)=22.628 temperature=1.561 | | Etotal =32.695 grad(E)=0.146 E(BOND)=20.867 E(ANGL)=23.206 | | E(DIHE)=4.982 E(IMPR)=11.421 E(VDW )=35.983 E(ELEC)=54.899 | | E(HARM)=0.000 E(CDIH)=1.624 E(NCS )=0.000 E(NOE )=7.099 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8826.866 E(kin)=4004.009 temperature=276.280 | | Etotal =-12830.875 grad(E)=25.732 E(BOND)=1488.706 E(ANGL)=1149.600 | | E(DIHE)=2287.080 E(IMPR)=221.492 E(VDW )=880.976 E(ELEC)=-18911.084 | | E(HARM)=0.000 E(CDIH)=7.194 E(NCS )=0.000 E(NOE )=45.162 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=159.096 E(kin)=34.715 temperature=2.395 | | Etotal =140.347 grad(E)=0.286 E(BOND)=26.846 E(ANGL)=36.391 | | E(DIHE)=5.208 E(IMPR)=15.718 E(VDW )=48.938 E(ELEC)=124.350 | | E(HARM)=0.000 E(CDIH)=3.247 E(NCS )=0.000 E(NOE )=6.318 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.04450 13.47661 16.45507 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 4862 SELRPN: 779 atoms have been selected out of 4862 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 4862 SELRPN: 779 atoms have been selected out of 4862 SELRPN: 779 atoms have been selected out of 4862 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4862 atoms have been selected out of 4862 SELRPN: 4862 atoms have been selected out of 4862 SELRPN: 4862 atoms have been selected out of 4862 SELRPN: 4862 atoms have been selected out of 4862 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 4862 SELRPN: 11 atoms have been selected out of 4862 SELRPN: 11 atoms have been selected out of 4862 SELRPN: 11 atoms have been selected out of 4862 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 4862 SELRPN: 9 atoms have been selected out of 4862 SELRPN: 9 atoms have been selected out of 4862 SELRPN: 9 atoms have been selected out of 4862 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 4862 SELRPN: 6 atoms have been selected out of 4862 SELRPN: 6 atoms have been selected out of 4862 SELRPN: 6 atoms have been selected out of 4862 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 4862 SELRPN: 6 atoms have been selected out of 4862 SELRPN: 6 atoms have been selected out of 4862 SELRPN: 6 atoms have been selected out of 4862 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4862 SELRPN: 101 atoms have been selected out of 4862 SELRPN: 101 atoms have been selected out of 4862 SELRPN: 96 atoms have been selected out of 4862 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4862 SELRPN: 101 atoms have been selected out of 4862 SELRPN: 101 atoms have been selected out of 4862 SELRPN: 101 atoms have been selected out of 4862 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4862 SELRPN: 101 atoms have been selected out of 4862 SELRPN: 101 atoms have been selected out of 4862 SELRPN: 101 atoms have been selected out of 4862 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4862 SELRPN: 101 atoms have been selected out of 4862 SELRPN: 101 atoms have been selected out of 4862 SELRPN: 101 atoms have been selected out of 4862 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4862 SELRPN: 101 atoms have been selected out of 4862 SELRPN: 101 atoms have been selected out of 4862 SELRPN: 101 atoms have been selected out of 4862 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4862 atoms have been selected out of 4862 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4862 atoms have been selected out of 4862 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4862 atoms have been selected out of 4862 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= 14586 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.04450 13.47661 16.45507 velocity [A/ps] : -0.00749 -0.00981 0.01794 ang. mom. [amu A/ps] : -85695.95830 -37260.55783 144202.79953 kin. ener. [Kcal/mol] : 0.13782 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.04450 13.47661 16.45507 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)=-9265.655 E(kin)=3601.605 temperature=248.514 | | Etotal =-12867.260 grad(E)=25.878 E(BOND)=1448.087 E(ANGL)=1180.946 | | E(DIHE)=2269.496 E(IMPR)=271.679 E(VDW )=877.866 E(ELEC)=-18962.043 | | E(HARM)=0.000 E(CDIH)=8.402 E(NCS )=0.000 E(NOE )=38.308 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 606267 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606353 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606558 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606562 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9656.482 E(kin)=3616.650 temperature=249.552 | | Etotal =-13273.132 grad(E)=24.855 E(BOND)=1432.428 E(ANGL)=1040.897 | | E(DIHE)=2283.440 E(IMPR)=210.651 E(VDW )=875.769 E(ELEC)=-19171.542 | | E(HARM)=0.000 E(CDIH)=6.006 E(NCS )=0.000 E(NOE )=49.218 | | 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)=-9489.240 E(kin)=3671.271 temperature=253.321 | | Etotal =-13160.511 grad(E)=24.910 E(BOND)=1420.836 E(ANGL)=1071.115 | | E(DIHE)=2282.014 E(IMPR)=220.120 E(VDW )=849.635 E(ELEC)=-19052.836 | | E(HARM)=0.000 E(CDIH)=6.053 E(NCS )=0.000 E(NOE )=42.552 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=127.901 E(kin)=30.880 temperature=2.131 | | Etotal =119.062 grad(E)=0.388 E(BOND)=26.188 E(ANGL)=37.510 | | E(DIHE)=4.176 E(IMPR)=11.871 E(VDW )=24.646 E(ELEC)=87.785 | | E(HARM)=0.000 E(CDIH)=1.595 E(NCS )=0.000 E(NOE )=5.308 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 606754 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 607078 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 607384 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9777.510 E(kin)=3621.083 temperature=249.858 | | Etotal =-13398.592 grad(E)=24.434 E(BOND)=1382.130 E(ANGL)=1077.372 | | E(DIHE)=2272.228 E(IMPR)=219.709 E(VDW )=946.239 E(ELEC)=-19345.146 | | E(HARM)=0.000 E(CDIH)=5.344 E(NCS )=0.000 E(NOE )=43.532 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9721.832 E(kin)=3637.662 temperature=251.002 | | Etotal =-13359.494 grad(E)=24.525 E(BOND)=1400.175 E(ANGL)=1053.333 | | E(DIHE)=2277.710 E(IMPR)=203.274 E(VDW )=922.845 E(ELEC)=-19268.052 | | E(HARM)=0.000 E(CDIH)=6.841 E(NCS )=0.000 E(NOE )=44.379 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.742 E(kin)=21.827 temperature=1.506 | | Etotal =38.784 grad(E)=0.284 E(BOND)=19.704 E(ANGL)=22.406 | | E(DIHE)=4.133 E(IMPR)=7.573 E(VDW )=24.857 E(ELEC)=57.116 | | E(HARM)=0.000 E(CDIH)=1.367 E(NCS )=0.000 E(NOE )=2.806 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9605.536 E(kin)=3654.467 temperature=252.161 | | Etotal =-13260.003 grad(E)=24.717 E(BOND)=1410.506 E(ANGL)=1062.224 | | E(DIHE)=2279.862 E(IMPR)=211.697 E(VDW )=886.240 E(ELEC)=-19160.444 | | E(HARM)=0.000 E(CDIH)=6.447 E(NCS )=0.000 E(NOE )=43.466 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=149.243 E(kin)=31.581 temperature=2.179 | | Etotal =133.186 grad(E)=0.391 E(BOND)=25.372 E(ANGL)=32.149 | | E(DIHE)=4.679 E(IMPR)=13.042 E(VDW )=44.188 E(ELEC)=130.628 | | E(HARM)=0.000 E(CDIH)=1.537 E(NCS )=0.000 E(NOE )=4.342 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 608148 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 608652 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609238 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9838.081 E(kin)=3667.263 temperature=253.044 | | Etotal =-13505.343 grad(E)=23.957 E(BOND)=1383.627 E(ANGL)=1023.873 | | E(DIHE)=2277.319 E(IMPR)=198.379 E(VDW )=943.838 E(ELEC)=-19386.100 | | E(HARM)=0.000 E(CDIH)=10.397 E(NCS )=0.000 E(NOE )=43.324 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9818.883 E(kin)=3631.163 temperature=250.553 | | Etotal =-13450.046 grad(E)=24.352 E(BOND)=1385.592 E(ANGL)=1050.362 | | E(DIHE)=2276.979 E(IMPR)=210.752 E(VDW )=950.444 E(ELEC)=-19377.666 | | E(HARM)=0.000 E(CDIH)=8.060 E(NCS )=0.000 E(NOE )=45.431 | | 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)=30.501 E(kin)=23.993 temperature=1.656 | | Etotal =35.584 grad(E)=0.184 E(BOND)=21.506 E(ANGL)=18.410 | | E(DIHE)=5.346 E(IMPR)=7.486 E(VDW )=6.418 E(ELEC)=36.344 | | E(HARM)=0.000 E(CDIH)=2.782 E(NCS )=0.000 E(NOE )=2.684 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9676.652 E(kin)=3646.699 temperature=251.625 | | Etotal =-13323.351 grad(E)=24.595 E(BOND)=1402.201 E(ANGL)=1058.270 | | E(DIHE)=2278.901 E(IMPR)=211.382 E(VDW )=907.641 E(ELEC)=-19232.851 | | E(HARM)=0.000 E(CDIH)=6.984 E(NCS )=0.000 E(NOE )=44.121 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=158.978 E(kin)=31.265 temperature=2.157 | | Etotal =142.386 grad(E)=0.378 E(BOND)=26.856 E(ANGL)=28.867 | | E(DIHE)=5.096 E(IMPR)=11.501 E(VDW )=47.238 E(ELEC)=149.338 | | E(HARM)=0.000 E(CDIH)=2.175 E(NCS )=0.000 E(NOE )=3.979 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 610088 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610917 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611962 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9826.172 E(kin)=3654.230 temperature=252.145 | | Etotal =-13480.401 grad(E)=24.074 E(BOND)=1386.098 E(ANGL)=1022.692 | | E(DIHE)=2286.951 E(IMPR)=207.007 E(VDW )=1010.432 E(ELEC)=-19439.071 | | E(HARM)=0.000 E(CDIH)=5.026 E(NCS )=0.000 E(NOE )=40.464 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9854.538 E(kin)=3621.514 temperature=249.887 | | Etotal =-13476.052 grad(E)=24.292 E(BOND)=1387.016 E(ANGL)=1039.100 | | E(DIHE)=2285.737 E(IMPR)=207.948 E(VDW )=995.279 E(ELEC)=-19437.842 | | E(HARM)=0.000 E(CDIH)=7.792 E(NCS )=0.000 E(NOE )=38.917 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.918 E(kin)=18.200 temperature=1.256 | | Etotal =23.835 grad(E)=0.150 E(BOND)=19.915 E(ANGL)=15.724 | | E(DIHE)=6.443 E(IMPR)=6.750 E(VDW )=37.078 E(ELEC)=43.304 | | E(HARM)=0.000 E(CDIH)=2.174 E(NCS )=0.000 E(NOE )=4.865 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9721.123 E(kin)=3640.403 temperature=251.191 | | Etotal =-13361.526 grad(E)=24.519 E(BOND)=1398.405 E(ANGL)=1053.477 | | E(DIHE)=2280.610 E(IMPR)=210.523 E(VDW )=929.551 E(ELEC)=-19284.099 | | E(HARM)=0.000 E(CDIH)=7.186 E(NCS )=0.000 E(NOE )=42.820 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=157.938 E(kin)=30.576 temperature=2.110 | | Etotal =140.426 grad(E)=0.360 E(BOND)=26.141 E(ANGL)=27.490 | | E(DIHE)=6.214 E(IMPR)=10.621 E(VDW )=58.799 E(ELEC)=158.348 | | E(HARM)=0.000 E(CDIH)=2.203 E(NCS )=0.000 E(NOE )=4.782 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.04450 13.47661 16.45507 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 4862 SELRPN: 779 atoms have been selected out of 4862 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 4862 SELRPN: 779 atoms have been selected out of 4862 SELRPN: 779 atoms have been selected out of 4862 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4862 atoms have been selected out of 4862 SELRPN: 4862 atoms have been selected out of 4862 SELRPN: 4862 atoms have been selected out of 4862 SELRPN: 4862 atoms have been selected out of 4862 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 4862 SELRPN: 11 atoms have been selected out of 4862 SELRPN: 11 atoms have been selected out of 4862 SELRPN: 11 atoms have been selected out of 4862 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 4862 SELRPN: 9 atoms have been selected out of 4862 SELRPN: 9 atoms have been selected out of 4862 SELRPN: 9 atoms have been selected out of 4862 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 4862 SELRPN: 6 atoms have been selected out of 4862 SELRPN: 6 atoms have been selected out of 4862 SELRPN: 6 atoms have been selected out of 4862 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 4862 SELRPN: 6 atoms have been selected out of 4862 SELRPN: 6 atoms have been selected out of 4862 SELRPN: 6 atoms have been selected out of 4862 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4862 SELRPN: 101 atoms have been selected out of 4862 SELRPN: 101 atoms have been selected out of 4862 SELRPN: 96 atoms have been selected out of 4862 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4862 SELRPN: 101 atoms have been selected out of 4862 SELRPN: 101 atoms have been selected out of 4862 SELRPN: 101 atoms have been selected out of 4862 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4862 SELRPN: 101 atoms have been selected out of 4862 SELRPN: 101 atoms have been selected out of 4862 SELRPN: 101 atoms have been selected out of 4862 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4862 SELRPN: 101 atoms have been selected out of 4862 SELRPN: 101 atoms have been selected out of 4862 SELRPN: 101 atoms have been selected out of 4862 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4862 SELRPN: 101 atoms have been selected out of 4862 SELRPN: 101 atoms have been selected out of 4862 SELRPN: 101 atoms have been selected out of 4862 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4862 atoms have been selected out of 4862 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4862 atoms have been selected out of 4862 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4862 atoms have been selected out of 4862 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= 14586 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.04450 13.47661 16.45507 velocity [A/ps] : 0.01294 -0.00398 -0.01005 ang. mom. [amu A/ps] : 114724.03908 121226.97951 37264.14382 kin. ener. [Kcal/mol] : 0.08259 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.04450 13.47661 16.45507 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)=-10046.833 E(kin)=3356.165 temperature=231.578 | | Etotal =-13402.998 grad(E)=24.563 E(BOND)=1365.834 E(ANGL)=1057.267 | | E(DIHE)=2286.951 E(IMPR)=270.098 E(VDW )=1010.432 E(ELEC)=-19439.071 | | E(HARM)=0.000 E(CDIH)=5.026 E(NCS )=0.000 E(NOE )=40.464 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 612733 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613061 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10589.401 E(kin)=3229.891 temperature=222.865 | | Etotal =-13819.292 grad(E)=23.695 E(BOND)=1333.150 E(ANGL)=1005.974 | | E(DIHE)=2272.130 E(IMPR)=216.051 E(VDW )=1038.575 E(ELEC)=-19740.493 | | E(HARM)=0.000 E(CDIH)=7.732 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)=-10395.376 E(kin)=3324.850 temperature=229.417 | | Etotal =-13720.226 grad(E)=23.746 E(BOND)=1330.091 E(ANGL)=996.863 | | E(DIHE)=2285.984 E(IMPR)=208.106 E(VDW )=976.849 E(ELEC)=-19567.449 | | E(HARM)=0.000 E(CDIH)=7.262 E(NCS )=0.000 E(NOE )=42.068 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=155.999 E(kin)=39.008 temperature=2.692 | | Etotal =123.220 grad(E)=0.309 E(BOND)=33.198 E(ANGL)=20.917 | | E(DIHE)=8.745 E(IMPR)=11.543 E(VDW )=29.775 E(ELEC)=80.814 | | E(HARM)=0.000 E(CDIH)=1.947 E(NCS )=0.000 E(NOE )=2.939 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 613733 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614582 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615470 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10731.714 E(kin)=3274.098 temperature=225.915 | | Etotal =-14005.811 grad(E)=23.394 E(BOND)=1272.999 E(ANGL)=970.582 | | E(DIHE)=2280.637 E(IMPR)=197.545 E(VDW )=1121.929 E(ELEC)=-19906.260 | | E(HARM)=0.000 E(CDIH)=7.545 E(NCS )=0.000 E(NOE )=49.212 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10668.911 E(kin)=3279.570 temperature=226.293 | | Etotal =-13948.481 grad(E)=23.262 E(BOND)=1307.050 E(ANGL)=965.233 | | E(DIHE)=2277.049 E(IMPR)=201.206 E(VDW )=1083.707 E(ELEC)=-19837.220 | | E(HARM)=0.000 E(CDIH)=6.689 E(NCS )=0.000 E(NOE )=47.805 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.451 E(kin)=17.608 temperature=1.215 | | Etotal =46.442 grad(E)=0.147 E(BOND)=24.692 E(ANGL)=19.057 | | E(DIHE)=6.233 E(IMPR)=9.794 E(VDW )=31.337 E(ELEC)=64.113 | | E(HARM)=0.000 E(CDIH)=1.504 E(NCS )=0.000 E(NOE )=4.319 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10532.143 E(kin)=3302.210 temperature=227.855 | | Etotal =-13834.354 grad(E)=23.504 E(BOND)=1318.570 E(ANGL)=981.048 | | E(DIHE)=2281.517 E(IMPR)=204.656 E(VDW )=1030.278 E(ELEC)=-19702.335 | | E(HARM)=0.000 E(CDIH)=6.976 E(NCS )=0.000 E(NOE )=44.937 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=178.883 E(kin)=37.794 temperature=2.608 | | Etotal =147.293 grad(E)=0.342 E(BOND)=31.442 E(ANGL)=25.504 | | E(DIHE)=8.811 E(IMPR)=11.247 E(VDW )=61.554 E(ELEC)=153.345 | | E(HARM)=0.000 E(CDIH)=1.763 E(NCS )=0.000 E(NOE )=4.677 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 616348 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617311 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618126 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10756.422 E(kin)=3288.792 temperature=226.929 | | Etotal =-14045.214 grad(E)=23.026 E(BOND)=1260.309 E(ANGL)=926.807 | | E(DIHE)=2285.930 E(IMPR)=207.029 E(VDW )=1088.111 E(ELEC)=-19864.674 | | E(HARM)=0.000 E(CDIH)=7.023 E(NCS )=0.000 E(NOE )=44.251 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10772.911 E(kin)=3263.571 temperature=225.189 | | Etotal =-14036.482 grad(E)=23.081 E(BOND)=1298.732 E(ANGL)=951.826 | | E(DIHE)=2282.237 E(IMPR)=197.007 E(VDW )=1092.673 E(ELEC)=-19913.935 | | E(HARM)=0.000 E(CDIH)=6.858 E(NCS )=0.000 E(NOE )=48.119 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.180 E(kin)=19.794 temperature=1.366 | | Etotal =21.499 grad(E)=0.154 E(BOND)=34.935 E(ANGL)=16.915 | | E(DIHE)=2.376 E(IMPR)=8.418 E(VDW )=12.961 E(ELEC)=27.653 | | E(HARM)=0.000 E(CDIH)=1.543 E(NCS )=0.000 E(NOE )=3.261 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10612.399 E(kin)=3289.330 temperature=226.966 | | Etotal =-13901.730 grad(E)=23.363 E(BOND)=1311.958 E(ANGL)=971.307 | | E(DIHE)=2281.757 E(IMPR)=202.106 E(VDW )=1051.076 E(ELEC)=-19772.868 | | E(HARM)=0.000 E(CDIH)=6.936 E(NCS )=0.000 E(NOE )=45.998 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=185.208 E(kin)=37.612 temperature=2.595 | | Etotal =153.937 grad(E)=0.355 E(BOND)=33.961 E(ANGL)=26.810 | | E(DIHE)=7.331 E(IMPR)=10.998 E(VDW )=58.712 E(ELEC)=160.877 | | E(HARM)=0.000 E(CDIH)=1.694 E(NCS )=0.000 E(NOE )=4.514 | | 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 618992 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620025 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620927 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10771.185 E(kin)=3280.024 temperature=226.324 | | Etotal =-14051.209 grad(E)=22.777 E(BOND)=1245.598 E(ANGL)=922.174 | | E(DIHE)=2291.216 E(IMPR)=209.783 E(VDW )=1152.045 E(ELEC)=-19917.618 | | E(HARM)=0.000 E(CDIH)=10.883 E(NCS )=0.000 E(NOE )=34.710 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10771.321 E(kin)=3262.043 temperature=225.084 | | Etotal =-14033.364 grad(E)=23.063 E(BOND)=1293.410 E(ANGL)=950.836 | | E(DIHE)=2291.663 E(IMPR)=196.322 E(VDW )=1107.392 E(ELEC)=-19920.159 | | E(HARM)=0.000 E(CDIH)=7.435 E(NCS )=0.000 E(NOE )=39.738 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.550 E(kin)=22.295 temperature=1.538 | | Etotal =24.631 grad(E)=0.217 E(BOND)=30.821 E(ANGL)=20.570 | | E(DIHE)=4.018 E(IMPR)=10.987 E(VDW )=24.865 E(ELEC)=37.827 | | E(HARM)=0.000 E(CDIH)=1.942 E(NCS )=0.000 E(NOE )=5.802 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10652.130 E(kin)=3282.509 temperature=226.496 | | Etotal =-13934.638 grad(E)=23.288 E(BOND)=1307.321 E(ANGL)=966.189 | | E(DIHE)=2284.233 E(IMPR)=200.660 E(VDW )=1065.155 E(ELEC)=-19809.691 | | E(HARM)=0.000 E(CDIH)=7.061 E(NCS )=0.000 E(NOE )=44.433 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=174.665 E(kin)=36.399 temperature=2.512 | | Etotal =145.510 grad(E)=0.351 E(BOND)=34.161 E(ANGL)=26.897 | | E(DIHE)=7.921 E(IMPR)=11.277 E(VDW )=57.745 E(ELEC)=154.391 | | E(HARM)=0.000 E(CDIH)=1.772 E(NCS )=0.000 E(NOE )=5.572 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.04450 13.47661 16.45507 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 4862 SELRPN: 779 atoms have been selected out of 4862 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 4862 SELRPN: 779 atoms have been selected out of 4862 SELRPN: 779 atoms have been selected out of 4862 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4862 atoms have been selected out of 4862 SELRPN: 4862 atoms have been selected out of 4862 SELRPN: 4862 atoms have been selected out of 4862 SELRPN: 4862 atoms have been selected out of 4862 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 4862 SELRPN: 11 atoms have been selected out of 4862 SELRPN: 11 atoms have been selected out of 4862 SELRPN: 11 atoms have been selected out of 4862 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 4862 SELRPN: 9 atoms have been selected out of 4862 SELRPN: 9 atoms have been selected out of 4862 SELRPN: 9 atoms have been selected out of 4862 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 4862 SELRPN: 6 atoms have been selected out of 4862 SELRPN: 6 atoms have been selected out of 4862 SELRPN: 6 atoms have been selected out of 4862 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 4862 SELRPN: 6 atoms have been selected out of 4862 SELRPN: 6 atoms have been selected out of 4862 SELRPN: 6 atoms have been selected out of 4862 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4862 SELRPN: 101 atoms have been selected out of 4862 SELRPN: 101 atoms have been selected out of 4862 SELRPN: 96 atoms have been selected out of 4862 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4862 SELRPN: 101 atoms have been selected out of 4862 SELRPN: 101 atoms have been selected out of 4862 SELRPN: 101 atoms have been selected out of 4862 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4862 SELRPN: 101 atoms have been selected out of 4862 SELRPN: 101 atoms have been selected out of 4862 SELRPN: 101 atoms have been selected out of 4862 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4862 SELRPN: 101 atoms have been selected out of 4862 SELRPN: 101 atoms have been selected out of 4862 SELRPN: 101 atoms have been selected out of 4862 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4862 SELRPN: 101 atoms have been selected out of 4862 SELRPN: 101 atoms have been selected out of 4862 SELRPN: 101 atoms have been selected out of 4862 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4862 atoms have been selected out of 4862 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4862 atoms have been selected out of 4862 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4862 atoms have been selected out of 4862 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= 14586 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.04450 13.47661 16.45507 velocity [A/ps] : -0.00304 0.00537 0.00382 ang. mom. [amu A/ps] : -87876.62459-199158.41465 155.65606 kin. ener. [Kcal/mol] : 0.01531 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.04450 13.47661 16.45507 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)=-11127.332 E(kin)=2895.387 temperature=199.784 | | Etotal =-14022.719 grad(E)=22.891 E(BOND)=1227.239 E(ANGL)=954.094 | | E(DIHE)=2291.216 E(IMPR)=224.712 E(VDW )=1152.045 E(ELEC)=-19917.618 | | E(HARM)=0.000 E(CDIH)=10.883 E(NCS )=0.000 E(NOE )=34.710 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 621196 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620956 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11528.976 E(kin)=2901.145 temperature=200.181 | | Etotal =-14430.121 grad(E)=22.017 E(BOND)=1224.446 E(ANGL)=840.149 | | E(DIHE)=2282.823 E(IMPR)=184.279 E(VDW )=1113.094 E(ELEC)=-20124.083 | | E(HARM)=0.000 E(CDIH)=5.773 E(NCS )=0.000 E(NOE )=43.399 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11358.015 E(kin)=2947.853 temperature=203.404 | | Etotal =-14305.868 grad(E)=22.204 E(BOND)=1246.945 E(ANGL)=871.194 | | E(DIHE)=2294.436 E(IMPR)=191.539 E(VDW )=1099.532 E(ELEC)=-20055.482 | | E(HARM)=0.000 E(CDIH)=6.524 E(NCS )=0.000 E(NOE )=39.443 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=128.032 E(kin)=25.366 temperature=1.750 | | Etotal =115.942 grad(E)=0.316 E(BOND)=24.568 E(ANGL)=27.496 | | E(DIHE)=4.990 E(IMPR)=10.659 E(VDW )=23.571 E(ELEC)=52.466 | | E(HARM)=0.000 E(CDIH)=1.843 E(NCS )=0.000 E(NOE )=3.779 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 620828 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620674 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620492 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11610.857 E(kin)=2914.334 temperature=201.091 | | Etotal =-14525.191 grad(E)=21.563 E(BOND)=1198.548 E(ANGL)=854.563 | | E(DIHE)=2273.217 E(IMPR)=179.532 E(VDW )=1119.154 E(ELEC)=-20196.320 | | E(HARM)=0.000 E(CDIH)=3.637 E(NCS )=0.000 E(NOE )=42.479 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11586.405 E(kin)=2908.334 temperature=200.677 | | Etotal =-14494.739 grad(E)=21.744 E(BOND)=1224.236 E(ANGL)=857.575 | | E(DIHE)=2282.730 E(IMPR)=181.692 E(VDW )=1122.145 E(ELEC)=-20212.696 | | E(HARM)=0.000 E(CDIH)=4.373 E(NCS )=0.000 E(NOE )=45.206 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.760 E(kin)=21.326 temperature=1.471 | | Etotal =24.181 grad(E)=0.101 E(BOND)=16.727 E(ANGL)=14.515 | | E(DIHE)=4.024 E(IMPR)=7.835 E(VDW )=8.779 E(ELEC)=28.104 | | E(HARM)=0.000 E(CDIH)=1.683 E(NCS )=0.000 E(NOE )=3.038 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11472.210 E(kin)=2928.094 temperature=202.041 | | Etotal =-14400.304 grad(E)=21.974 E(BOND)=1235.591 E(ANGL)=864.385 | | E(DIHE)=2288.583 E(IMPR)=186.616 E(VDW )=1110.839 E(ELEC)=-20134.089 | | E(HARM)=0.000 E(CDIH)=5.448 E(NCS )=0.000 E(NOE )=42.324 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=146.693 E(kin)=30.652 temperature=2.115 | | Etotal =126.221 grad(E)=0.328 E(BOND)=23.888 E(ANGL)=23.016 | | E(DIHE)=7.403 E(IMPR)=10.571 E(VDW )=21.075 E(ELEC)=89.165 | | E(HARM)=0.000 E(CDIH)=2.067 E(NCS )=0.000 E(NOE )=4.479 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 620818 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621022 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621658 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11581.731 E(kin)=2885.612 temperature=199.110 | | Etotal =-14467.343 grad(E)=21.924 E(BOND)=1209.464 E(ANGL)=853.588 | | E(DIHE)=2269.129 E(IMPR)=185.482 E(VDW )=1112.317 E(ELEC)=-20145.706 | | E(HARM)=0.000 E(CDIH)=4.267 E(NCS )=0.000 E(NOE )=44.115 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11612.442 E(kin)=2894.705 temperature=199.737 | | Etotal =-14507.147 grad(E)=21.703 E(BOND)=1215.574 E(ANGL)=850.514 | | E(DIHE)=2272.999 E(IMPR)=182.281 E(VDW )=1096.364 E(ELEC)=-20176.327 | | E(HARM)=0.000 E(CDIH)=6.884 E(NCS )=0.000 E(NOE )=44.563 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.866 E(kin)=18.119 temperature=1.250 | | Etotal =22.860 grad(E)=0.165 E(BOND)=19.883 E(ANGL)=14.146 | | E(DIHE)=7.128 E(IMPR)=7.314 E(VDW )=23.368 E(ELEC)=27.377 | | E(HARM)=0.000 E(CDIH)=2.201 E(NCS )=0.000 E(NOE )=2.633 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11518.954 E(kin)=2916.964 temperature=201.273 | | Etotal =-14435.918 grad(E)=21.884 E(BOND)=1228.918 E(ANGL)=859.761 | | E(DIHE)=2283.388 E(IMPR)=185.171 E(VDW )=1106.014 E(ELEC)=-20148.168 | | E(HARM)=0.000 E(CDIH)=5.927 E(NCS )=0.000 E(NOE )=43.070 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=136.950 E(kin)=31.361 temperature=2.164 | | Etotal =115.465 grad(E)=0.312 E(BOND)=24.520 E(ANGL)=21.508 | | E(DIHE)=10.365 E(IMPR)=9.824 E(VDW )=22.906 E(ELEC)=77.114 | | E(HARM)=0.000 E(CDIH)=2.219 E(NCS )=0.000 E(NOE )=4.098 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 622492 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623105 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623877 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11664.729 E(kin)=2898.766 temperature=200.017 | | Etotal =-14563.495 grad(E)=22.009 E(BOND)=1238.741 E(ANGL)=832.309 | | E(DIHE)=2273.457 E(IMPR)=187.889 E(VDW )=1152.752 E(ELEC)=-20289.739 | | E(HARM)=0.000 E(CDIH)=6.436 E(NCS )=0.000 E(NOE )=34.660 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-11622.291 E(kin)=2909.928 temperature=200.787 | | Etotal =-14532.219 grad(E)=21.672 E(BOND)=1228.727 E(ANGL)=846.046 | | E(DIHE)=2276.604 E(IMPR)=182.828 E(VDW )=1139.641 E(ELEC)=-20251.798 | | E(HARM)=0.000 E(CDIH)=5.680 E(NCS )=0.000 E(NOE )=40.054 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.107 E(kin)=25.926 temperature=1.789 | | Etotal =42.929 grad(E)=0.207 E(BOND)=19.490 E(ANGL)=14.266 | | E(DIHE)=3.130 E(IMPR)=7.508 E(VDW )=18.283 E(ELEC)=35.025 | | E(HARM)=0.000 E(CDIH)=1.223 E(NCS )=0.000 E(NOE )=3.014 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11544.788 E(kin)=2915.205 temperature=201.152 | | Etotal =-14459.993 grad(E)=21.831 E(BOND)=1228.871 E(ANGL)=856.332 | | E(DIHE)=2281.692 E(IMPR)=184.585 E(VDW )=1114.421 E(ELEC)=-20174.076 | | E(HARM)=0.000 E(CDIH)=5.865 E(NCS )=0.000 E(NOE )=42.316 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=127.972 E(kin)=30.248 temperature=2.087 | | Etotal =110.447 grad(E)=0.303 E(BOND)=23.364 E(ANGL)=20.811 | | E(DIHE)=9.574 E(IMPR)=9.354 E(VDW )=26.251 E(ELEC)=82.342 | | E(HARM)=0.000 E(CDIH)=2.019 E(NCS )=0.000 E(NOE )=4.071 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.04450 13.47661 16.45507 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 4862 SELRPN: 779 atoms have been selected out of 4862 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 4862 SELRPN: 779 atoms have been selected out of 4862 SELRPN: 779 atoms have been selected out of 4862 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4862 atoms have been selected out of 4862 SELRPN: 4862 atoms have been selected out of 4862 SELRPN: 4862 atoms have been selected out of 4862 SELRPN: 4862 atoms have been selected out of 4862 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 4862 SELRPN: 11 atoms have been selected out of 4862 SELRPN: 11 atoms have been selected out of 4862 SELRPN: 11 atoms have been selected out of 4862 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 4862 SELRPN: 9 atoms have been selected out of 4862 SELRPN: 9 atoms have been selected out of 4862 SELRPN: 9 atoms have been selected out of 4862 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 4862 SELRPN: 6 atoms have been selected out of 4862 SELRPN: 6 atoms have been selected out of 4862 SELRPN: 6 atoms have been selected out of 4862 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 4862 SELRPN: 6 atoms have been selected out of 4862 SELRPN: 6 atoms have been selected out of 4862 SELRPN: 6 atoms have been selected out of 4862 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4862 SELRPN: 101 atoms have been selected out of 4862 SELRPN: 101 atoms have been selected out of 4862 SELRPN: 96 atoms have been selected out of 4862 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4862 SELRPN: 101 atoms have been selected out of 4862 SELRPN: 101 atoms have been selected out of 4862 SELRPN: 101 atoms have been selected out of 4862 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4862 SELRPN: 101 atoms have been selected out of 4862 SELRPN: 101 atoms have been selected out of 4862 SELRPN: 101 atoms have been selected out of 4862 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4862 SELRPN: 101 atoms have been selected out of 4862 SELRPN: 101 atoms have been selected out of 4862 SELRPN: 101 atoms have been selected out of 4862 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4862 SELRPN: 101 atoms have been selected out of 4862 SELRPN: 101 atoms have been selected out of 4862 SELRPN: 101 atoms have been selected out of 4862 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4862 atoms have been selected out of 4862 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4862 atoms have been selected out of 4862 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4862 atoms have been selected out of 4862 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= 14586 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.04450 13.47661 16.45507 velocity [A/ps] : 0.01412 0.00658 0.00846 ang. mom. [amu A/ps] : -87695.75010-103689.35927-103044.97672 kin. ener. [Kcal/mol] : 0.09131 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.04450 13.47661 16.45507 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)=-12028.909 E(kin)=2515.216 temperature=173.552 | | Etotal =-14544.124 grad(E)=22.074 E(BOND)=1222.136 E(ANGL)=861.825 | | E(DIHE)=2273.457 E(IMPR)=194.349 E(VDW )=1152.752 E(ELEC)=-20289.739 | | E(HARM)=0.000 E(CDIH)=6.436 E(NCS )=0.000 E(NOE )=34.660 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 623802 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623566 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12356.910 E(kin)=2585.007 temperature=178.368 | | Etotal =-14941.918 grad(E)=20.800 E(BOND)=1133.596 E(ANGL)=783.110 | | E(DIHE)=2269.502 E(IMPR)=151.104 E(VDW )=1133.566 E(ELEC)=-20463.242 | | E(HARM)=0.000 E(CDIH)=4.593 E(NCS )=0.000 E(NOE )=45.854 | | 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)=-12201.122 E(kin)=2577.469 temperature=177.847 | | Etotal =-14778.591 grad(E)=21.356 E(BOND)=1181.202 E(ANGL)=802.665 | | E(DIHE)=2272.053 E(IMPR)=178.008 E(VDW )=1137.836 E(ELEC)=-20394.729 | | E(HARM)=0.000 E(CDIH)=5.668 E(NCS )=0.000 E(NOE )=38.706 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=102.803 E(kin)=17.189 temperature=1.186 | | Etotal =99.750 grad(E)=0.250 E(BOND)=18.167 E(ANGL)=21.323 | | E(DIHE)=3.152 E(IMPR)=8.907 E(VDW )=18.548 E(ELEC)=78.230 | | E(HARM)=0.000 E(CDIH)=1.686 E(NCS )=0.000 E(NOE )=4.306 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 623806 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623996 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12454.861 E(kin)=2521.126 temperature=173.960 | | Etotal =-14975.988 grad(E)=20.815 E(BOND)=1136.567 E(ANGL)=768.779 | | E(DIHE)=2272.506 E(IMPR)=161.318 E(VDW )=1215.661 E(ELEC)=-20578.292 | | E(HARM)=0.000 E(CDIH)=3.887 E(NCS )=0.000 E(NOE )=43.588 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12413.142 E(kin)=2546.671 temperature=175.722 | | Etotal =-14959.813 grad(E)=20.904 E(BOND)=1160.069 E(ANGL)=774.073 | | E(DIHE)=2269.869 E(IMPR)=163.542 E(VDW )=1191.113 E(ELEC)=-20566.860 | | E(HARM)=0.000 E(CDIH)=6.099 E(NCS )=0.000 E(NOE )=42.281 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.109 E(kin)=16.110 temperature=1.112 | | Etotal =33.448 grad(E)=0.146 E(BOND)=16.797 E(ANGL)=20.221 | | E(DIHE)=4.515 E(IMPR)=5.683 E(VDW )=29.489 E(ELEC)=45.400 | | E(HARM)=0.000 E(CDIH)=1.378 E(NCS )=0.000 E(NOE )=2.248 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12307.132 E(kin)=2562.070 temperature=176.785 | | Etotal =-14869.202 grad(E)=21.130 E(BOND)=1170.635 E(ANGL)=788.369 | | E(DIHE)=2270.961 E(IMPR)=170.775 E(VDW )=1164.474 E(ELEC)=-20480.794 | | E(HARM)=0.000 E(CDIH)=5.884 E(NCS )=0.000 E(NOE )=40.494 | | 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 100 steps ----------------------- | E(kin)+E(total)=130.529 E(kin)=22.685 temperature=1.565 | | Etotal =117.238 grad(E)=0.305 E(BOND)=20.439 E(ANGL)=25.222 | | E(DIHE)=4.044 E(IMPR)=10.398 E(VDW )=36.283 E(ELEC)=107.228 | | E(HARM)=0.000 E(CDIH)=1.555 E(NCS )=0.000 E(NOE )=3.872 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 624739 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625602 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626416 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12450.783 E(kin)=2546.789 temperature=175.730 | | Etotal =-14997.572 grad(E)=20.790 E(BOND)=1139.726 E(ANGL)=770.552 | | E(DIHE)=2264.954 E(IMPR)=152.943 E(VDW )=1150.607 E(ELEC)=-20520.625 | | E(HARM)=0.000 E(CDIH)=4.579 E(NCS )=0.000 E(NOE )=39.692 | | 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)=-12464.251 E(kin)=2536.570 temperature=175.025 | | Etotal =-15000.821 grad(E)=20.799 E(BOND)=1156.142 E(ANGL)=773.207 | | E(DIHE)=2264.431 E(IMPR)=163.346 E(VDW )=1203.534 E(ELEC)=-20609.626 | | E(HARM)=0.000 E(CDIH)=4.937 E(NCS )=0.000 E(NOE )=43.208 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.160 E(kin)=17.019 temperature=1.174 | | Etotal =18.566 grad(E)=0.138 E(BOND)=17.241 E(ANGL)=12.351 | | E(DIHE)=4.358 E(IMPR)=6.130 E(VDW )=22.049 E(ELEC)=39.779 | | E(HARM)=0.000 E(CDIH)=1.091 E(NCS )=0.000 E(NOE )=2.769 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-12359.505 E(kin)=2553.570 temperature=176.198 | | Etotal =-14913.075 grad(E)=21.020 E(BOND)=1165.804 E(ANGL)=783.315 | | E(DIHE)=2268.784 E(IMPR)=168.299 E(VDW )=1177.494 E(ELEC)=-20523.738 | | E(HARM)=0.000 E(CDIH)=5.568 E(NCS )=0.000 E(NOE )=41.398 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=129.918 E(kin)=24.169 temperature=1.668 | | Etotal =114.576 grad(E)=0.305 E(BOND)=20.598 E(ANGL)=22.936 | | E(DIHE)=5.168 E(IMPR)=9.843 E(VDW )=37.131 E(ELEC)=109.000 | | E(HARM)=0.000 E(CDIH)=1.486 E(NCS )=0.000 E(NOE )=3.767 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 627333 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628134 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12508.755 E(kin)=2575.006 temperature=177.678 | | Etotal =-15083.761 grad(E)=20.625 E(BOND)=1155.383 E(ANGL)=788.169 | | E(DIHE)=2267.434 E(IMPR)=155.409 E(VDW )=1167.193 E(ELEC)=-20659.905 | | E(HARM)=0.000 E(CDIH)=6.379 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12463.516 E(kin)=2543.912 temperature=175.532 | | Etotal =-15007.428 grad(E)=20.830 E(BOND)=1158.627 E(ANGL)=764.873 | | E(DIHE)=2270.052 E(IMPR)=162.066 E(VDW )=1170.721 E(ELEC)=-20580.786 | | E(HARM)=0.000 E(CDIH)=5.417 E(NCS )=0.000 E(NOE )=41.601 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.098 E(kin)=17.777 temperature=1.227 | | Etotal =31.016 grad(E)=0.121 E(BOND)=19.476 E(ANGL)=14.854 | | E(DIHE)=2.992 E(IMPR)=6.038 E(VDW )=19.276 E(ELEC)=50.095 | | E(HARM)=0.000 E(CDIH)=1.426 E(NCS )=0.000 E(NOE )=4.492 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-12385.508 E(kin)=2551.156 temperature=176.032 | | Etotal =-14936.663 grad(E)=20.972 E(BOND)=1164.010 E(ANGL)=778.705 | | E(DIHE)=2269.101 E(IMPR)=166.741 E(VDW )=1175.801 E(ELEC)=-20538.000 | | E(HARM)=0.000 E(CDIH)=5.530 E(NCS )=0.000 E(NOE )=41.449 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=121.608 E(kin)=23.121 temperature=1.595 | | Etotal =108.423 grad(E)=0.283 E(BOND)=20.559 E(ANGL)=22.660 | | E(DIHE)=4.751 E(IMPR)=9.437 E(VDW )=33.698 E(ELEC)=100.739 | | E(HARM)=0.000 E(CDIH)=1.473 E(NCS )=0.000 E(NOE )=3.962 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.04450 13.47661 16.45507 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 4862 SELRPN: 779 atoms have been selected out of 4862 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 4862 SELRPN: 779 atoms have been selected out of 4862 SELRPN: 779 atoms have been selected out of 4862 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4862 atoms have been selected out of 4862 SELRPN: 4862 atoms have been selected out of 4862 SELRPN: 4862 atoms have been selected out of 4862 SELRPN: 4862 atoms have been selected out of 4862 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 4862 SELRPN: 11 atoms have been selected out of 4862 SELRPN: 11 atoms have been selected out of 4862 SELRPN: 11 atoms have been selected out of 4862 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 4862 SELRPN: 9 atoms have been selected out of 4862 SELRPN: 9 atoms have been selected out of 4862 SELRPN: 9 atoms have been selected out of 4862 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 4862 SELRPN: 6 atoms have been selected out of 4862 SELRPN: 6 atoms have been selected out of 4862 SELRPN: 6 atoms have been selected out of 4862 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 4862 SELRPN: 6 atoms have been selected out of 4862 SELRPN: 6 atoms have been selected out of 4862 SELRPN: 6 atoms have been selected out of 4862 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4862 SELRPN: 101 atoms have been selected out of 4862 SELRPN: 101 atoms have been selected out of 4862 SELRPN: 96 atoms have been selected out of 4862 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4862 SELRPN: 101 atoms have been selected out of 4862 SELRPN: 101 atoms have been selected out of 4862 SELRPN: 101 atoms have been selected out of 4862 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4862 SELRPN: 101 atoms have been selected out of 4862 SELRPN: 101 atoms have been selected out of 4862 SELRPN: 101 atoms have been selected out of 4862 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4862 SELRPN: 101 atoms have been selected out of 4862 SELRPN: 101 atoms have been selected out of 4862 SELRPN: 101 atoms have been selected out of 4862 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4862 SELRPN: 101 atoms have been selected out of 4862 SELRPN: 101 atoms have been selected out of 4862 SELRPN: 101 atoms have been selected out of 4862 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4862 atoms have been selected out of 4862 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4862 atoms have been selected out of 4862 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4862 atoms have been selected out of 4862 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= 14586 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.04450 13.47661 16.45507 velocity [A/ps] : -0.00823 0.01516 0.01829 ang. mom. [amu A/ps] : 10936.58727 28285.98909 154575.67067 kin. ener. [Kcal/mol] : 0.18358 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.04450 13.47661 16.45507 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)=-12849.999 E(kin)=2206.304 temperature=152.237 | | Etotal =-15056.303 grad(E)=20.778 E(BOND)=1147.087 E(ANGL)=816.889 | | E(DIHE)=2267.434 E(IMPR)=162.443 E(VDW )=1167.193 E(ELEC)=-20659.905 | | E(HARM)=0.000 E(CDIH)=6.379 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 | ------------------------------------------------------------------------------- NBONDS: found 629208 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 629461 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 629593 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13190.893 E(kin)=2213.184 temperature=152.711 | | Etotal =-15404.077 grad(E)=19.314 E(BOND)=1080.601 E(ANGL)=689.697 | | E(DIHE)=2258.363 E(IMPR)=154.421 E(VDW )=1219.400 E(ELEC)=-20856.918 | | E(HARM)=0.000 E(CDIH)=5.014 E(NCS )=0.000 E(NOE )=45.345 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13060.898 E(kin)=2215.384 temperature=152.863 | | Etotal =-15276.283 grad(E)=19.879 E(BOND)=1101.477 E(ANGL)=731.619 | | E(DIHE)=2263.309 E(IMPR)=150.339 E(VDW )=1199.122 E(ELEC)=-20768.840 | | E(HARM)=0.000 E(CDIH)=5.036 E(NCS )=0.000 E(NOE )=41.654 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=99.752 E(kin)=24.651 temperature=1.701 | | Etotal =85.059 grad(E)=0.319 E(BOND)=23.641 E(ANGL)=26.969 | | E(DIHE)=4.166 E(IMPR)=5.860 E(VDW )=23.901 E(ELEC)=69.880 | | E(HARM)=0.000 E(CDIH)=1.358 E(NCS )=0.000 E(NOE )=4.574 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 629749 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 630381 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13299.461 E(kin)=2185.989 temperature=150.835 | | Etotal =-15485.450 grad(E)=19.217 E(BOND)=1070.680 E(ANGL)=693.390 | | E(DIHE)=2261.378 E(IMPR)=144.027 E(VDW )=1289.753 E(ELEC)=-20999.283 | | E(HARM)=0.000 E(CDIH)=6.045 E(NCS )=0.000 E(NOE )=48.560 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13256.505 E(kin)=2186.294 temperature=150.856 | | Etotal =-15442.799 grad(E)=19.458 E(BOND)=1086.713 E(ANGL)=711.972 | | E(DIHE)=2261.832 E(IMPR)=151.187 E(VDW )=1273.692 E(ELEC)=-20975.665 | | E(HARM)=0.000 E(CDIH)=5.263 E(NCS )=0.000 E(NOE )=42.207 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.918 E(kin)=14.033 temperature=0.968 | | Etotal =33.619 grad(E)=0.155 E(BOND)=19.072 E(ANGL)=10.691 | | E(DIHE)=3.439 E(IMPR)=4.954 E(VDW )=23.358 E(ELEC)=54.183 | | E(HARM)=0.000 E(CDIH)=1.302 E(NCS )=0.000 E(NOE )=4.134 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-13158.702 E(kin)=2200.839 temperature=151.860 | | Etotal =-15359.541 grad(E)=19.669 E(BOND)=1094.095 E(ANGL)=721.795 | | E(DIHE)=2262.571 E(IMPR)=150.763 E(VDW )=1236.407 E(ELEC)=-20872.253 | | E(HARM)=0.000 E(CDIH)=5.150 E(NCS )=0.000 E(NOE )=41.931 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=123.087 E(kin)=24.776 temperature=1.710 | | Etotal =105.426 grad(E)=0.328 E(BOND)=22.712 E(ANGL)=22.744 | | E(DIHE)=3.890 E(IMPR)=5.443 E(VDW )=44.143 E(ELEC)=120.846 | | E(HARM)=0.000 E(CDIH)=1.335 E(NCS )=0.000 E(NOE )=4.369 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 630903 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 631613 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13328.309 E(kin)=2181.333 temperature=150.514 | | Etotal =-15509.643 grad(E)=19.261 E(BOND)=1068.911 E(ANGL)=704.330 | | E(DIHE)=2260.640 E(IMPR)=152.355 E(VDW )=1328.725 E(ELEC)=-21071.803 | | E(HARM)=0.000 E(CDIH)=4.991 E(NCS )=0.000 E(NOE )=42.208 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13312.262 E(kin)=2177.637 temperature=150.259 | | Etotal =-15489.898 grad(E)=19.345 E(BOND)=1080.590 E(ANGL)=703.232 | | E(DIHE)=2257.544 E(IMPR)=148.670 E(VDW )=1290.877 E(ELEC)=-21018.573 | | E(HARM)=0.000 E(CDIH)=5.344 E(NCS )=0.000 E(NOE )=42.417 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.523 E(kin)=10.928 temperature=0.754 | | Etotal =13.432 grad(E)=0.095 E(BOND)=19.071 E(ANGL)=10.883 | | E(DIHE)=3.760 E(IMPR)=7.054 E(VDW )=19.223 E(ELEC)=32.405 | | E(HARM)=0.000 E(CDIH)=1.292 E(NCS )=0.000 E(NOE )=3.057 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13209.888 E(kin)=2193.105 temperature=151.326 | | Etotal =-15402.993 grad(E)=19.561 E(BOND)=1089.593 E(ANGL)=715.607 | | E(DIHE)=2260.895 E(IMPR)=150.065 E(VDW )=1254.564 E(ELEC)=-20921.026 | | E(HARM)=0.000 E(CDIH)=5.215 E(NCS )=0.000 E(NOE )=42.093 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=123.954 E(kin)=23.847 temperature=1.645 | | Etotal =106.048 grad(E)=0.313 E(BOND)=22.486 E(ANGL)=21.469 | | E(DIHE)=4.518 E(IMPR)=6.108 E(VDW )=45.624 E(ELEC)=121.834 | | E(HARM)=0.000 E(CDIH)=1.324 E(NCS )=0.000 E(NOE )=3.986 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 632371 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 633068 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 633999 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13373.447 E(kin)=2185.714 temperature=150.816 | | Etotal =-15559.160 grad(E)=19.046 E(BOND)=1048.999 E(ANGL)=712.088 | | E(DIHE)=2263.907 E(IMPR)=147.379 E(VDW )=1325.245 E(ELEC)=-21103.783 | | E(HARM)=0.000 E(CDIH)=7.089 E(NCS )=0.000 E(NOE )=39.914 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13370.939 E(kin)=2179.178 temperature=150.365 | | Etotal =-15550.117 grad(E)=19.244 E(BOND)=1075.413 E(ANGL)=708.589 | | E(DIHE)=2260.535 E(IMPR)=150.646 E(VDW )=1322.245 E(ELEC)=-21111.726 | | E(HARM)=0.000 E(CDIH)=5.121 E(NCS )=0.000 E(NOE )=39.061 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.007 E(kin)=16.652 temperature=1.149 | | Etotal =19.071 grad(E)=0.132 E(BOND)=15.666 E(ANGL)=10.012 | | E(DIHE)=3.561 E(IMPR)=7.502 E(VDW )=20.428 E(ELEC)=24.557 | | E(HARM)=0.000 E(CDIH)=1.654 E(NCS )=0.000 E(NOE )=3.566 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13250.151 E(kin)=2189.623 temperature=151.086 | | Etotal =-15439.774 grad(E)=19.482 E(BOND)=1086.048 E(ANGL)=713.853 | | E(DIHE)=2260.805 E(IMPR)=150.211 E(VDW )=1271.484 E(ELEC)=-20968.701 | | E(HARM)=0.000 E(CDIH)=5.191 E(NCS )=0.000 E(NOE )=41.335 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=128.363 E(kin)=23.070 temperature=1.592 | | Etotal =112.178 grad(E)=0.311 E(BOND)=21.870 E(ANGL)=19.493 | | E(DIHE)=4.302 E(IMPR)=6.490 E(VDW )=50.243 E(ELEC)=134.544 | | E(HARM)=0.000 E(CDIH)=1.415 E(NCS )=0.000 E(NOE )=4.101 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.04450 13.47661 16.45507 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 4862 SELRPN: 779 atoms have been selected out of 4862 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 4862 SELRPN: 779 atoms have been selected out of 4862 SELRPN: 779 atoms have been selected out of 4862 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4862 atoms have been selected out of 4862 SELRPN: 4862 atoms have been selected out of 4862 SELRPN: 4862 atoms have been selected out of 4862 SELRPN: 4862 atoms have been selected out of 4862 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 4862 SELRPN: 11 atoms have been selected out of 4862 SELRPN: 11 atoms have been selected out of 4862 SELRPN: 11 atoms have been selected out of 4862 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 4862 SELRPN: 9 atoms have been selected out of 4862 SELRPN: 9 atoms have been selected out of 4862 SELRPN: 9 atoms have been selected out of 4862 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 4862 SELRPN: 6 atoms have been selected out of 4862 SELRPN: 6 atoms have been selected out of 4862 SELRPN: 6 atoms have been selected out of 4862 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 4862 SELRPN: 6 atoms have been selected out of 4862 SELRPN: 6 atoms have been selected out of 4862 SELRPN: 6 atoms have been selected out of 4862 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4862 SELRPN: 101 atoms have been selected out of 4862 SELRPN: 101 atoms have been selected out of 4862 SELRPN: 96 atoms have been selected out of 4862 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4862 SELRPN: 101 atoms have been selected out of 4862 SELRPN: 101 atoms have been selected out of 4862 SELRPN: 101 atoms have been selected out of 4862 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4862 SELRPN: 101 atoms have been selected out of 4862 SELRPN: 101 atoms have been selected out of 4862 SELRPN: 101 atoms have been selected out of 4862 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4862 SELRPN: 101 atoms have been selected out of 4862 SELRPN: 101 atoms have been selected out of 4862 SELRPN: 101 atoms have been selected out of 4862 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4862 SELRPN: 101 atoms have been selected out of 4862 SELRPN: 101 atoms have been selected out of 4862 SELRPN: 101 atoms have been selected out of 4862 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4862 atoms have been selected out of 4862 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4862 atoms have been selected out of 4862 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4862 atoms have been selected out of 4862 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= 14586 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.04450 13.47661 16.45507 velocity [A/ps] : 0.00361 0.00717 -0.00643 ang. mom. [amu A/ps] : 113246.00127 -40539.08603-106749.77316 kin. ener. [Kcal/mol] : 0.03074 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.04450 13.47661 16.45507 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)=-13692.838 E(kin)=1835.480 temperature=126.650 | | Etotal =-15528.317 grad(E)=19.228 E(BOND)=1048.999 E(ANGL)=738.410 | | E(DIHE)=2263.907 E(IMPR)=151.900 E(VDW )=1325.245 E(ELEC)=-21103.783 | | E(HARM)=0.000 E(CDIH)=7.089 E(NCS )=0.000 E(NOE )=39.914 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 634037 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 634291 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14086.070 E(kin)=1822.781 temperature=125.773 | | Etotal =-15908.850 grad(E)=17.904 E(BOND)=988.913 E(ANGL)=651.854 | | E(DIHE)=2249.872 E(IMPR)=138.919 E(VDW )=1340.907 E(ELEC)=-21328.163 | | E(HARM)=0.000 E(CDIH)=4.999 E(NCS )=0.000 E(NOE )=43.848 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13934.707 E(kin)=1859.221 temperature=128.288 | | Etotal =-15793.928 grad(E)=18.215 E(BOND)=1012.656 E(ANGL)=658.402 | | E(DIHE)=2257.932 E(IMPR)=144.933 E(VDW )=1313.460 E(ELEC)=-21227.757 | | E(HARM)=0.000 E(CDIH)=5.245 E(NCS )=0.000 E(NOE )=41.200 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=123.350 E(kin)=27.023 temperature=1.865 | | Etotal =106.346 grad(E)=0.385 E(BOND)=18.342 E(ANGL)=26.245 | | E(DIHE)=5.053 E(IMPR)=6.079 E(VDW )=18.790 E(ELEC)=69.932 | | E(HARM)=0.000 E(CDIH)=1.316 E(NCS )=0.000 E(NOE )=3.252 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 634353 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 634979 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14117.199 E(kin)=1816.013 temperature=125.306 | | Etotal =-15933.211 grad(E)=17.659 E(BOND)=1010.080 E(ANGL)=607.090 | | E(DIHE)=2259.665 E(IMPR)=128.872 E(VDW )=1338.058 E(ELEC)=-21327.233 | | E(HARM)=0.000 E(CDIH)=6.412 E(NCS )=0.000 E(NOE )=43.845 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14100.966 E(kin)=1814.834 temperature=125.225 | | Etotal =-15915.799 grad(E)=17.824 E(BOND)=995.837 E(ANGL)=635.509 | | E(DIHE)=2254.885 E(IMPR)=137.247 E(VDW )=1338.918 E(ELEC)=-21327.224 | | E(HARM)=0.000 E(CDIH)=5.371 E(NCS )=0.000 E(NOE )=43.657 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.061 E(kin)=14.292 temperature=0.986 | | Etotal =21.516 grad(E)=0.137 E(BOND)=9.267 E(ANGL)=12.288 | | E(DIHE)=3.936 E(IMPR)=5.655 E(VDW )=5.353 E(ELEC)=12.634 | | E(HARM)=0.000 E(CDIH)=1.195 E(NCS )=0.000 E(NOE )=1.959 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14017.836 E(kin)=1837.027 temperature=126.756 | | Etotal =-15854.864 grad(E)=18.019 E(BOND)=1004.246 E(ANGL)=646.956 | | E(DIHE)=2256.408 E(IMPR)=141.090 E(VDW )=1326.189 E(ELEC)=-21277.491 | | E(HARM)=0.000 E(CDIH)=5.308 E(NCS )=0.000 E(NOE )=42.429 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=121.093 E(kin)=30.981 temperature=2.138 | | Etotal =97.976 grad(E)=0.349 E(BOND)=16.789 E(ANGL)=23.472 | | E(DIHE)=4.779 E(IMPR)=7.017 E(VDW )=18.785 E(ELEC)=70.700 | | E(HARM)=0.000 E(CDIH)=1.259 E(NCS )=0.000 E(NOE )=2.952 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 635639 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 636284 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14146.477 E(kin)=1831.916 temperature=126.404 | | Etotal =-15978.393 grad(E)=17.587 E(BOND)=990.525 E(ANGL)=612.824 | | E(DIHE)=2258.577 E(IMPR)=142.511 E(VDW )=1342.185 E(ELEC)=-21374.962 | | E(HARM)=0.000 E(CDIH)=5.438 E(NCS )=0.000 E(NOE )=44.508 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14128.741 E(kin)=1815.729 temperature=125.287 | | Etotal =-15944.470 grad(E)=17.763 E(BOND)=999.636 E(ANGL)=623.847 | | E(DIHE)=2259.527 E(IMPR)=140.577 E(VDW )=1357.095 E(ELEC)=-21370.697 | | E(HARM)=0.000 E(CDIH)=5.472 E(NCS )=0.000 E(NOE )=40.073 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.278 E(kin)=13.539 temperature=0.934 | | Etotal =16.348 grad(E)=0.158 E(BOND)=8.000 E(ANGL)=8.688 | | E(DIHE)=1.928 E(IMPR)=4.944 E(VDW )=23.349 E(ELEC)=19.888 | | E(HARM)=0.000 E(CDIH)=1.493 E(NCS )=0.000 E(NOE )=1.930 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14054.805 E(kin)=1829.928 temperature=126.267 | | Etotal =-15884.733 grad(E)=17.934 E(BOND)=1002.710 E(ANGL)=639.253 | | E(DIHE)=2257.448 E(IMPR)=140.919 E(VDW )=1336.491 E(ELEC)=-21308.560 | | E(HARM)=0.000 E(CDIH)=5.363 E(NCS )=0.000 E(NOE )=41.643 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=111.972 E(kin)=28.316 temperature=1.954 | | Etotal =90.956 grad(E)=0.323 E(BOND)=14.628 E(ANGL)=22.608 | | E(DIHE)=4.315 E(IMPR)=6.405 E(VDW )=25.085 E(ELEC)=73.449 | | E(HARM)=0.000 E(CDIH)=1.344 E(NCS )=0.000 E(NOE )=2.878 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 637410 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 638336 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14170.802 E(kin)=1815.225 temperature=125.252 | | Etotal =-15986.026 grad(E)=17.771 E(BOND)=984.956 E(ANGL)=634.313 | | E(DIHE)=2257.479 E(IMPR)=141.501 E(VDW )=1432.276 E(ELEC)=-21480.105 | | E(HARM)=0.000 E(CDIH)=6.119 E(NCS )=0.000 E(NOE )=37.435 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14167.964 E(kin)=1814.528 temperature=125.204 | | Etotal =-15982.492 grad(E)=17.632 E(BOND)=990.543 E(ANGL)=629.000 | | E(DIHE)=2256.774 E(IMPR)=135.277 E(VDW )=1386.229 E(ELEC)=-21425.509 | | E(HARM)=0.000 E(CDIH)=5.041 E(NCS )=0.000 E(NOE )=40.153 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.649 E(kin)=15.162 temperature=1.046 | | Etotal =14.754 grad(E)=0.238 E(BOND)=9.213 E(ANGL)=11.684 | | E(DIHE)=2.707 E(IMPR)=4.987 E(VDW )=20.623 E(ELEC)=27.896 | | E(HARM)=0.000 E(CDIH)=0.982 E(NCS )=0.000 E(NOE )=4.018 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-14083.094 E(kin)=1826.078 temperature=126.001 | | Etotal =-15909.172 grad(E)=17.858 E(BOND)=999.668 E(ANGL)=636.690 | | E(DIHE)=2257.280 E(IMPR)=139.509 E(VDW )=1348.926 E(ELEC)=-21337.797 | | E(HARM)=0.000 E(CDIH)=5.282 E(NCS )=0.000 E(NOE )=41.271 | | 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 200 steps ----------------------- | E(kin)+E(total)=108.684 E(kin)=26.519 temperature=1.830 | | Etotal =89.728 grad(E)=0.331 E(BOND)=14.472 E(ANGL)=20.909 | | E(DIHE)=3.985 E(IMPR)=6.554 E(VDW )=32.282 E(ELEC)=82.493 | | E(HARM)=0.000 E(CDIH)=1.271 E(NCS )=0.000 E(NOE )=3.266 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.04450 13.47661 16.45507 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 4862 SELRPN: 779 atoms have been selected out of 4862 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 4862 SELRPN: 779 atoms have been selected out of 4862 SELRPN: 779 atoms have been selected out of 4862 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4862 atoms have been selected out of 4862 SELRPN: 4862 atoms have been selected out of 4862 SELRPN: 4862 atoms have been selected out of 4862 SELRPN: 4862 atoms have been selected out of 4862 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 4862 SELRPN: 11 atoms have been selected out of 4862 SELRPN: 11 atoms have been selected out of 4862 SELRPN: 11 atoms have been selected out of 4862 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 4862 SELRPN: 9 atoms have been selected out of 4862 SELRPN: 9 atoms have been selected out of 4862 SELRPN: 9 atoms have been selected out of 4862 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 4862 SELRPN: 6 atoms have been selected out of 4862 SELRPN: 6 atoms have been selected out of 4862 SELRPN: 6 atoms have been selected out of 4862 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 4862 SELRPN: 6 atoms have been selected out of 4862 SELRPN: 6 atoms have been selected out of 4862 SELRPN: 6 atoms have been selected out of 4862 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4862 SELRPN: 101 atoms have been selected out of 4862 SELRPN: 101 atoms have been selected out of 4862 SELRPN: 96 atoms have been selected out of 4862 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4862 SELRPN: 101 atoms have been selected out of 4862 SELRPN: 101 atoms have been selected out of 4862 SELRPN: 101 atoms have been selected out of 4862 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4862 SELRPN: 101 atoms have been selected out of 4862 SELRPN: 101 atoms have been selected out of 4862 SELRPN: 101 atoms have been selected out of 4862 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4862 SELRPN: 101 atoms have been selected out of 4862 SELRPN: 101 atoms have been selected out of 4862 SELRPN: 101 atoms have been selected out of 4862 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4862 SELRPN: 101 atoms have been selected out of 4862 SELRPN: 101 atoms have been selected out of 4862 SELRPN: 101 atoms have been selected out of 4862 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4862 atoms have been selected out of 4862 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4862 atoms have been selected out of 4862 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4862 atoms have been selected out of 4862 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= 14586 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.04450 13.47661 16.45507 velocity [A/ps] : -0.00682 -0.00109 -0.01013 ang. mom. [amu A/ps] : -19723.73860-116332.99591 78782.58791 kin. ener. [Kcal/mol] : 0.04369 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.04450 13.47661 16.45507 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)=-14509.132 E(kin)=1455.579 temperature=100.436 | | Etotal =-15964.712 grad(E)=17.886 E(BOND)=984.956 E(ANGL)=655.628 | | E(DIHE)=2257.479 E(IMPR)=141.501 E(VDW )=1432.276 E(ELEC)=-21480.105 | | E(HARM)=0.000 E(CDIH)=6.119 E(NCS )=0.000 E(NOE )=37.435 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 639006 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 639112 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14899.214 E(kin)=1460.442 temperature=100.772 | | Etotal =-16359.657 grad(E)=16.147 E(BOND)=919.816 E(ANGL)=535.569 | | E(DIHE)=2250.601 E(IMPR)=117.367 E(VDW )=1405.260 E(ELEC)=-21634.021 | | E(HARM)=0.000 E(CDIH)=3.286 E(NCS )=0.000 E(NOE )=42.466 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14750.632 E(kin)=1496.701 temperature=103.274 | | Etotal =-16247.333 grad(E)=16.455 E(BOND)=932.535 E(ANGL)=561.500 | | E(DIHE)=2252.906 E(IMPR)=124.524 E(VDW )=1395.859 E(ELEC)=-21559.662 | | E(HARM)=0.000 E(CDIH)=4.033 E(NCS )=0.000 E(NOE )=40.971 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=117.171 E(kin)=25.355 temperature=1.750 | | Etotal =98.652 grad(E)=0.420 E(BOND)=23.708 E(ANGL)=23.411 | | E(DIHE)=4.520 E(IMPR)=5.584 E(VDW )=16.511 E(ELEC)=51.551 | | E(HARM)=0.000 E(CDIH)=0.917 E(NCS )=0.000 E(NOE )=2.406 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 639177 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 639423 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14951.976 E(kin)=1450.407 temperature=100.079 | | Etotal =-16402.383 grad(E)=15.946 E(BOND)=927.187 E(ANGL)=527.396 | | E(DIHE)=2248.137 E(IMPR)=125.254 E(VDW )=1409.909 E(ELEC)=-21680.151 | | E(HARM)=0.000 E(CDIH)=3.341 E(NCS )=0.000 E(NOE )=36.544 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14929.141 E(kin)=1455.377 temperature=100.422 | | Etotal =-16384.518 grad(E)=16.023 E(BOND)=914.942 E(ANGL)=535.728 | | E(DIHE)=2249.974 E(IMPR)=124.092 E(VDW )=1404.012 E(ELEC)=-21657.057 | | E(HARM)=0.000 E(CDIH)=4.147 E(NCS )=0.000 E(NOE )=39.644 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.239 E(kin)=13.768 temperature=0.950 | | Etotal =18.670 grad(E)=0.265 E(BOND)=12.079 E(ANGL)=11.481 | | E(DIHE)=2.409 E(IMPR)=5.039 E(VDW )=9.280 E(ELEC)=20.020 | | E(HARM)=0.000 E(CDIH)=0.898 E(NCS )=0.000 E(NOE )=3.118 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14839.887 E(kin)=1476.039 temperature=101.848 | | Etotal =-16315.926 grad(E)=16.239 E(BOND)=923.739 E(ANGL)=548.614 | | E(DIHE)=2251.440 E(IMPR)=124.308 E(VDW )=1399.936 E(ELEC)=-21608.360 | | E(HARM)=0.000 E(CDIH)=4.090 E(NCS )=0.000 E(NOE )=40.308 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=122.141 E(kin)=29.037 temperature=2.004 | | Etotal =98.718 grad(E)=0.412 E(BOND)=20.769 E(ANGL)=22.495 | | E(DIHE)=3.907 E(IMPR)=5.323 E(VDW )=13.999 E(ELEC)=62.455 | | E(HARM)=0.000 E(CDIH)=0.910 E(NCS )=0.000 E(NOE )=2.862 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 640222 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14938.954 E(kin)=1456.643 temperature=100.510 | | Etotal =-16395.597 grad(E)=15.951 E(BOND)=937.184 E(ANGL)=525.611 | | E(DIHE)=2250.222 E(IMPR)=128.368 E(VDW )=1488.825 E(ELEC)=-21770.430 | | E(HARM)=0.000 E(CDIH)=4.637 E(NCS )=0.000 E(NOE )=39.986 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14950.853 E(kin)=1447.708 temperature=99.893 | | Etotal =-16398.561 grad(E)=15.993 E(BOND)=915.529 E(ANGL)=534.027 | | E(DIHE)=2249.843 E(IMPR)=122.845 E(VDW )=1465.698 E(ELEC)=-21731.412 | | E(HARM)=0.000 E(CDIH)=4.613 E(NCS )=0.000 E(NOE )=40.296 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.356 E(kin)=12.620 temperature=0.871 | | Etotal =15.470 grad(E)=0.257 E(BOND)=13.434 E(ANGL)=11.993 | | E(DIHE)=2.299 E(IMPR)=4.373 E(VDW )=22.131 E(ELEC)=25.880 | | E(HARM)=0.000 E(CDIH)=0.896 E(NCS )=0.000 E(NOE )=2.640 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-14876.876 E(kin)=1466.595 temperature=101.196 | | Etotal =-16343.471 grad(E)=16.157 E(BOND)=921.002 E(ANGL)=543.752 | | E(DIHE)=2250.907 E(IMPR)=123.820 E(VDW )=1421.856 E(ELEC)=-21649.377 | | E(HARM)=0.000 E(CDIH)=4.265 E(NCS )=0.000 E(NOE )=40.304 | | 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 150 steps ----------------------- | E(kin)+E(total)=112.695 E(kin)=28.170 temperature=1.944 | | Etotal =89.967 grad(E)=0.386 E(BOND)=19.045 E(ANGL)=20.798 | | E(DIHE)=3.537 E(IMPR)=5.073 E(VDW )=35.425 E(ELEC)=78.667 | | E(HARM)=0.000 E(CDIH)=0.938 E(NCS )=0.000 E(NOE )=2.790 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 640772 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 641490 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14966.097 E(kin)=1436.317 temperature=99.107 | | Etotal =-16402.414 grad(E)=16.195 E(BOND)=930.987 E(ANGL)=544.469 | | E(DIHE)=2262.276 E(IMPR)=137.264 E(VDW )=1455.376 E(ELEC)=-21778.974 | | E(HARM)=0.000 E(CDIH)=6.051 E(NCS )=0.000 E(NOE )=40.136 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14951.151 E(kin)=1452.439 temperature=100.219 | | Etotal =-16403.590 grad(E)=15.991 E(BOND)=918.548 E(ANGL)=544.242 | | E(DIHE)=2257.311 E(IMPR)=126.065 E(VDW )=1472.560 E(ELEC)=-21766.753 | | E(HARM)=0.000 E(CDIH)=4.960 E(NCS )=0.000 E(NOE )=39.479 | | 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 50 steps ----------------------- | E(kin)+E(total)=8.848 E(kin)=8.720 temperature=0.602 | | Etotal =12.634 grad(E)=0.177 E(BOND)=13.083 E(ANGL)=9.956 | | E(DIHE)=3.479 E(IMPR)=4.948 E(VDW )=6.941 E(ELEC)=13.207 | | E(HARM)=0.000 E(CDIH)=1.278 E(NCS )=0.000 E(NOE )=1.593 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14895.444 E(kin)=1463.056 temperature=100.952 | | Etotal =-16358.501 grad(E)=16.116 E(BOND)=920.388 E(ANGL)=543.874 | | E(DIHE)=2252.508 E(IMPR)=124.381 E(VDW )=1434.532 E(ELEC)=-21678.721 | | E(HARM)=0.000 E(CDIH)=4.439 E(NCS )=0.000 E(NOE )=40.098 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=102.854 E(kin)=25.529 temperature=1.762 | | Etotal =82.390 grad(E)=0.353 E(BOND)=17.775 E(ANGL)=18.688 | | E(DIHE)=4.483 E(IMPR)=5.135 E(VDW )=37.885 E(ELEC)=85.254 | | E(HARM)=0.000 E(CDIH)=1.077 E(NCS )=0.000 E(NOE )=2.569 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.04450 13.47661 16.45507 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 4862 SELRPN: 779 atoms have been selected out of 4862 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 4862 SELRPN: 779 atoms have been selected out of 4862 SELRPN: 779 atoms have been selected out of 4862 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4862 atoms have been selected out of 4862 SELRPN: 4862 atoms have been selected out of 4862 SELRPN: 4862 atoms have been selected out of 4862 SELRPN: 4862 atoms have been selected out of 4862 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 4862 SELRPN: 11 atoms have been selected out of 4862 SELRPN: 11 atoms have been selected out of 4862 SELRPN: 11 atoms have been selected out of 4862 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 4862 SELRPN: 9 atoms have been selected out of 4862 SELRPN: 9 atoms have been selected out of 4862 SELRPN: 9 atoms have been selected out of 4862 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 4862 SELRPN: 6 atoms have been selected out of 4862 SELRPN: 6 atoms have been selected out of 4862 SELRPN: 6 atoms have been selected out of 4862 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 4862 SELRPN: 6 atoms have been selected out of 4862 SELRPN: 6 atoms have been selected out of 4862 SELRPN: 6 atoms have been selected out of 4862 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4862 SELRPN: 101 atoms have been selected out of 4862 SELRPN: 101 atoms have been selected out of 4862 SELRPN: 96 atoms have been selected out of 4862 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4862 SELRPN: 101 atoms have been selected out of 4862 SELRPN: 101 atoms have been selected out of 4862 SELRPN: 101 atoms have been selected out of 4862 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4862 SELRPN: 101 atoms have been selected out of 4862 SELRPN: 101 atoms have been selected out of 4862 SELRPN: 101 atoms have been selected out of 4862 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4862 SELRPN: 101 atoms have been selected out of 4862 SELRPN: 101 atoms have been selected out of 4862 SELRPN: 101 atoms have been selected out of 4862 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4862 SELRPN: 101 atoms have been selected out of 4862 SELRPN: 101 atoms have been selected out of 4862 SELRPN: 101 atoms have been selected out of 4862 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4862 atoms have been selected out of 4862 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4862 atoms have been selected out of 4862 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4862 atoms have been selected out of 4862 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= 14586 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.04450 13.47661 16.45507 velocity [A/ps] : -0.00892 -0.00871 -0.00060 ang. mom. [amu A/ps] : 32882.64586 22581.19570 -81062.89881 kin. ener. [Kcal/mol] : 0.04525 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.04450 13.47661 16.45507 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)=-15343.540 E(kin)=1058.874 temperature=73.063 | | Etotal =-16402.414 grad(E)=16.195 E(BOND)=930.987 E(ANGL)=544.469 | | E(DIHE)=2262.276 E(IMPR)=137.264 E(VDW )=1455.376 E(ELEC)=-21778.974 | | E(HARM)=0.000 E(CDIH)=6.051 E(NCS )=0.000 E(NOE )=40.136 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 642111 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15674.333 E(kin)=1095.976 temperature=75.623 | | Etotal =-16770.309 grad(E)=14.224 E(BOND)=858.784 E(ANGL)=479.112 | | E(DIHE)=2242.194 E(IMPR)=110.286 E(VDW )=1478.934 E(ELEC)=-21981.462 | | E(HARM)=0.000 E(CDIH)=4.036 E(NCS )=0.000 E(NOE )=37.807 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15554.545 E(kin)=1127.662 temperature=77.810 | | Etotal =-16682.207 grad(E)=14.438 E(BOND)=846.800 E(ANGL)=484.888 | | E(DIHE)=2255.626 E(IMPR)=114.541 E(VDW )=1418.056 E(ELEC)=-21844.589 | | E(HARM)=0.000 E(CDIH)=4.902 E(NCS )=0.000 E(NOE )=37.569 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=103.884 E(kin)=25.884 temperature=1.786 | | Etotal =86.340 grad(E)=0.460 E(BOND)=16.152 E(ANGL)=18.052 | | E(DIHE)=5.614 E(IMPR)=6.217 E(VDW )=31.197 E(ELEC)=58.447 | | E(HARM)=0.000 E(CDIH)=1.365 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 | ------------------------------------------------------------------------------- NBONDS: found 642448 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 642933 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15746.626 E(kin)=1096.690 temperature=75.673 | | Etotal =-16843.316 grad(E)=13.753 E(BOND)=852.034 E(ANGL)=450.205 | | E(DIHE)=2236.868 E(IMPR)=104.720 E(VDW )=1519.305 E(ELEC)=-22049.310 | | E(HARM)=0.000 E(CDIH)=3.586 E(NCS )=0.000 E(NOE )=39.275 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15708.630 E(kin)=1095.569 temperature=75.595 | | Etotal =-16804.199 grad(E)=13.957 E(BOND)=837.794 E(ANGL)=460.653 | | E(DIHE)=2244.698 E(IMPR)=106.665 E(VDW )=1538.336 E(ELEC)=-22034.661 | | E(HARM)=0.000 E(CDIH)=4.773 E(NCS )=0.000 E(NOE )=37.543 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.037 E(kin)=11.613 temperature=0.801 | | Etotal =25.554 grad(E)=0.293 E(BOND)=15.597 E(ANGL)=11.372 | | E(DIHE)=4.337 E(IMPR)=4.324 E(VDW )=21.223 E(ELEC)=29.022 | | E(HARM)=0.000 E(CDIH)=1.003 E(NCS )=0.000 E(NOE )=2.526 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-15631.587 E(kin)=1111.616 temperature=76.702 | | Etotal =-16743.203 grad(E)=14.197 E(BOND)=842.297 E(ANGL)=472.770 | | E(DIHE)=2250.162 E(IMPR)=110.603 E(VDW )=1478.196 E(ELEC)=-21939.625 | | E(HARM)=0.000 E(CDIH)=4.837 E(NCS )=0.000 E(NOE )=37.556 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=107.484 E(kin)=25.689 temperature=1.773 | | Etotal =88.172 grad(E)=0.455 E(BOND)=16.503 E(ANGL)=19.351 | | E(DIHE)=7.417 E(IMPR)=6.647 E(VDW )=65.792 E(ELEC)=105.646 | | E(HARM)=0.000 E(CDIH)=1.200 E(NCS )=0.000 E(NOE )=2.045 | | 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 643633 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15757.638 E(kin)=1097.854 temperature=75.753 | | Etotal =-16855.492 grad(E)=13.606 E(BOND)=828.366 E(ANGL)=433.711 | | E(DIHE)=2252.699 E(IMPR)=100.559 E(VDW )=1496.009 E(ELEC)=-22016.720 | | E(HARM)=0.000 E(CDIH)=4.507 E(NCS )=0.000 E(NOE )=45.378 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15757.050 E(kin)=1088.131 temperature=75.082 | | Etotal =-16845.182 grad(E)=13.792 E(BOND)=830.962 E(ANGL)=450.747 | | E(DIHE)=2245.096 E(IMPR)=105.563 E(VDW )=1494.738 E(ELEC)=-22016.007 | | E(HARM)=0.000 E(CDIH)=3.951 E(NCS )=0.000 E(NOE )=39.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=3.926 E(kin)=7.444 temperature=0.514 | | Etotal =7.901 grad(E)=0.169 E(BOND)=11.544 E(ANGL)=9.660 | | E(DIHE)=4.800 E(IMPR)=4.426 E(VDW )=9.960 E(ELEC)=14.356 | | E(HARM)=0.000 E(CDIH)=1.266 E(NCS )=0.000 E(NOE )=3.458 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-15673.408 E(kin)=1103.788 temperature=76.162 | | Etotal =-16777.196 grad(E)=14.062 E(BOND)=838.518 E(ANGL)=465.429 | | E(DIHE)=2248.474 E(IMPR)=108.923 E(VDW )=1483.710 E(ELEC)=-21965.086 | | E(HARM)=0.000 E(CDIH)=4.542 E(NCS )=0.000 E(NOE )=38.293 | | 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 150 steps ----------------------- | E(kin)+E(total)=105.854 E(kin)=24.103 temperature=1.663 | | Etotal =86.688 grad(E)=0.429 E(BOND)=15.954 E(ANGL)=19.711 | | E(DIHE)=7.075 E(IMPR)=6.452 E(VDW )=54.586 E(ELEC)=93.840 | | E(HARM)=0.000 E(CDIH)=1.292 E(NCS )=0.000 E(NOE )=2.804 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 644428 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 645089 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15732.508 E(kin)=1073.775 temperature=74.091 | | Etotal =-16806.283 grad(E)=13.936 E(BOND)=834.497 E(ANGL)=471.250 | | E(DIHE)=2257.189 E(IMPR)=110.578 E(VDW )=1505.645 E(ELEC)=-22025.323 | | E(HARM)=0.000 E(CDIH)=3.098 E(NCS )=0.000 E(NOE )=36.783 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-15758.834 E(kin)=1083.553 temperature=74.766 | | Etotal =-16842.387 grad(E)=13.777 E(BOND)=831.233 E(ANGL)=451.255 | | E(DIHE)=2250.265 E(IMPR)=102.412 E(VDW )=1484.268 E(ELEC)=-22006.039 | | E(HARM)=0.000 E(CDIH)=3.925 E(NCS )=0.000 E(NOE )=40.294 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.368 E(kin)=8.597 temperature=0.593 | | Etotal =16.116 grad(E)=0.086 E(BOND)=8.470 E(ANGL)=11.203 | | E(DIHE)=2.975 E(IMPR)=3.198 E(VDW )=8.549 E(ELEC)=11.837 | | E(HARM)=0.000 E(CDIH)=0.752 E(NCS )=0.000 E(NOE )=2.504 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-15694.765 E(kin)=1098.729 temperature=75.813 | | Etotal =-16793.494 grad(E)=13.991 E(BOND)=836.697 E(ANGL)=461.886 | | E(DIHE)=2248.921 E(IMPR)=107.295 E(VDW )=1483.849 E(ELEC)=-21975.324 | | E(HARM)=0.000 E(CDIH)=4.388 E(NCS )=0.000 E(NOE )=38.794 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=98.989 E(kin)=23.043 temperature=1.590 | | Etotal =80.609 grad(E)=0.394 E(BOND)=14.792 E(ANGL)=18.985 | | E(DIHE)=6.353 E(IMPR)=6.460 E(VDW )=47.466 E(ELEC)=83.390 | | E(HARM)=0.000 E(CDIH)=1.210 E(NCS )=0.000 E(NOE )=2.866 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.04450 13.47661 16.45507 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 4862 SELRPN: 779 atoms have been selected out of 4862 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 4862 SELRPN: 779 atoms have been selected out of 4862 SELRPN: 779 atoms have been selected out of 4862 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4862 atoms have been selected out of 4862 SELRPN: 4862 atoms have been selected out of 4862 SELRPN: 4862 atoms have been selected out of 4862 SELRPN: 4862 atoms have been selected out of 4862 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 4862 SELRPN: 11 atoms have been selected out of 4862 SELRPN: 11 atoms have been selected out of 4862 SELRPN: 11 atoms have been selected out of 4862 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 4862 SELRPN: 9 atoms have been selected out of 4862 SELRPN: 9 atoms have been selected out of 4862 SELRPN: 9 atoms have been selected out of 4862 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 4862 SELRPN: 6 atoms have been selected out of 4862 SELRPN: 6 atoms have been selected out of 4862 SELRPN: 6 atoms have been selected out of 4862 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 4862 SELRPN: 6 atoms have been selected out of 4862 SELRPN: 6 atoms have been selected out of 4862 SELRPN: 6 atoms have been selected out of 4862 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4862 SELRPN: 101 atoms have been selected out of 4862 SELRPN: 101 atoms have been selected out of 4862 SELRPN: 96 atoms have been selected out of 4862 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4862 SELRPN: 101 atoms have been selected out of 4862 SELRPN: 101 atoms have been selected out of 4862 SELRPN: 101 atoms have been selected out of 4862 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4862 SELRPN: 101 atoms have been selected out of 4862 SELRPN: 101 atoms have been selected out of 4862 SELRPN: 101 atoms have been selected out of 4862 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4862 SELRPN: 101 atoms have been selected out of 4862 SELRPN: 101 atoms have been selected out of 4862 SELRPN: 101 atoms have been selected out of 4862 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4862 SELRPN: 101 atoms have been selected out of 4862 SELRPN: 101 atoms have been selected out of 4862 SELRPN: 101 atoms have been selected out of 4862 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4862 atoms have been selected out of 4862 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4862 atoms have been selected out of 4862 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4862 atoms have been selected out of 4862 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= 14586 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.04450 13.47661 16.45507 velocity [A/ps] : -0.00844 0.01388 -0.00988 ang. mom. [amu A/ps] : 96131.01900 83121.80815 -40172.84513 kin. ener. [Kcal/mol] : 0.10505 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.04450 13.47661 16.45507 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)=-16079.193 E(kin)=727.090 temperature=50.170 | | Etotal =-16806.283 grad(E)=13.936 E(BOND)=834.497 E(ANGL)=471.250 | | E(DIHE)=2257.189 E(IMPR)=110.578 E(VDW )=1505.645 E(ELEC)=-22025.323 | | E(HARM)=0.000 E(CDIH)=3.098 E(NCS )=0.000 E(NOE )=36.783 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 645513 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16473.840 E(kin)=743.716 temperature=51.317 | | Etotal =-17217.556 grad(E)=11.404 E(BOND)=750.383 E(ANGL)=371.159 | | E(DIHE)=2245.240 E(IMPR)=90.334 E(VDW )=1537.760 E(ELEC)=-22259.147 | | E(HARM)=0.000 E(CDIH)=4.422 E(NCS )=0.000 E(NOE )=42.294 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16330.199 E(kin)=772.724 temperature=53.319 | | Etotal =-17102.923 grad(E)=11.877 E(BOND)=761.922 E(ANGL)=391.500 | | E(DIHE)=2246.409 E(IMPR)=91.074 E(VDW )=1496.091 E(ELEC)=-22134.430 | | E(HARM)=0.000 E(CDIH)=3.579 E(NCS )=0.000 E(NOE )=40.932 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=121.207 E(kin)=27.146 temperature=1.873 | | Etotal =100.073 grad(E)=0.513 E(BOND)=19.702 E(ANGL)=23.090 | | E(DIHE)=3.302 E(IMPR)=3.779 E(VDW )=14.287 E(ELEC)=65.299 | | E(HARM)=0.000 E(CDIH)=0.760 E(NCS )=0.000 E(NOE )=1.724 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 645953 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16539.263 E(kin)=729.565 temperature=50.341 | | Etotal =-17268.827 grad(E)=11.020 E(BOND)=767.755 E(ANGL)=363.446 | | E(DIHE)=2239.446 E(IMPR)=86.769 E(VDW )=1561.417 E(ELEC)=-22327.086 | | E(HARM)=0.000 E(CDIH)=3.304 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16515.237 E(kin)=732.146 temperature=50.519 | | Etotal =-17247.383 grad(E)=11.190 E(BOND)=741.966 E(ANGL)=374.055 | | E(DIHE)=2243.700 E(IMPR)=88.042 E(VDW )=1551.770 E(ELEC)=-22288.639 | | E(HARM)=0.000 E(CDIH)=3.708 E(NCS )=0.000 E(NOE )=38.016 | | 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)=16.135 E(kin)=9.240 temperature=0.638 | | Etotal =15.551 grad(E)=0.231 E(BOND)=12.170 E(ANGL)=7.846 | | E(DIHE)=2.650 E(IMPR)=3.279 E(VDW )=8.449 E(ELEC)=19.089 | | E(HARM)=0.000 E(CDIH)=1.207 E(NCS )=0.000 E(NOE )=3.939 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-16422.718 E(kin)=752.435 temperature=51.919 | | Etotal =-17175.153 grad(E)=11.534 E(BOND)=751.944 E(ANGL)=382.777 | | E(DIHE)=2245.054 E(IMPR)=89.558 E(VDW )=1523.931 E(ELEC)=-22211.535 | | E(HARM)=0.000 E(CDIH)=3.643 E(NCS )=0.000 E(NOE )=39.474 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=126.631 E(kin)=28.684 temperature=1.979 | | Etotal =101.712 grad(E)=0.526 E(BOND)=19.175 E(ANGL)=19.325 | | E(DIHE)=3.286 E(IMPR)=3.849 E(VDW )=30.212 E(ELEC)=90.881 | | E(HARM)=0.000 E(CDIH)=1.011 E(NCS )=0.000 E(NOE )=3.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 646257 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 646858 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16541.973 E(kin)=733.211 temperature=50.592 | | Etotal =-17275.184 grad(E)=10.847 E(BOND)=754.388 E(ANGL)=379.520 | | E(DIHE)=2238.550 E(IMPR)=87.070 E(VDW )=1590.978 E(ELEC)=-22366.851 | | E(HARM)=0.000 E(CDIH)=3.318 E(NCS )=0.000 E(NOE )=37.842 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16549.753 E(kin)=724.870 temperature=50.017 | | Etotal =-17274.623 grad(E)=11.057 E(BOND)=741.541 E(ANGL)=372.584 | | E(DIHE)=2241.898 E(IMPR)=86.420 E(VDW )=1604.836 E(ELEC)=-22362.052 | | E(HARM)=0.000 E(CDIH)=4.020 E(NCS )=0.000 E(NOE )=36.130 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=4.342 E(kin)=7.340 temperature=0.506 | | Etotal =7.867 grad(E)=0.135 E(BOND)=12.936 E(ANGL)=9.076 | | E(DIHE)=1.957 E(IMPR)=2.451 E(VDW )=21.859 E(ELEC)=25.911 | | E(HARM)=0.000 E(CDIH)=0.463 E(NCS )=0.000 E(NOE )=1.497 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-16465.063 E(kin)=743.247 temperature=51.285 | | Etotal =-17208.310 grad(E)=11.375 E(BOND)=748.476 E(ANGL)=379.380 | | E(DIHE)=2244.002 E(IMPR)=88.512 E(VDW )=1550.899 E(ELEC)=-22261.707 | | E(HARM)=0.000 E(CDIH)=3.769 E(NCS )=0.000 E(NOE )=38.359 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=119.511 E(kin)=27.117 temperature=1.871 | | Etotal =95.479 grad(E)=0.491 E(BOND)=18.027 E(ANGL)=17.306 | | E(DIHE)=3.269 E(IMPR)=3.751 E(VDW )=47.142 E(ELEC)=103.752 | | E(HARM)=0.000 E(CDIH)=0.886 E(NCS )=0.000 E(NOE )=3.288 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 647634 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16524.832 E(kin)=709.197 temperature=48.935 | | Etotal =-17234.028 grad(E)=11.273 E(BOND)=755.086 E(ANGL)=394.233 | | E(DIHE)=2240.625 E(IMPR)=94.169 E(VDW )=1577.666 E(ELEC)=-22336.760 | | E(HARM)=0.000 E(CDIH)=4.820 E(NCS )=0.000 E(NOE )=36.133 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16533.444 E(kin)=722.242 temperature=49.835 | | Etotal =-17255.687 grad(E)=11.119 E(BOND)=744.615 E(ANGL)=386.558 | | E(DIHE)=2241.476 E(IMPR)=90.011 E(VDW )=1571.417 E(ELEC)=-22329.708 | | E(HARM)=0.000 E(CDIH)=3.853 E(NCS )=0.000 E(NOE )=36.092 | | 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 50 steps ----------------------- | E(kin)+E(total)=3.277 E(kin)=7.042 temperature=0.486 | | Etotal =7.757 grad(E)=0.117 E(BOND)=9.928 E(ANGL)=7.053 | | E(DIHE)=2.048 E(IMPR)=2.717 E(VDW )=13.082 E(ELEC)=13.485 | | E(HARM)=0.000 E(CDIH)=0.824 E(NCS )=0.000 E(NOE )=1.091 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-16482.158 E(kin)=737.995 temperature=50.922 | | Etotal =-17220.154 grad(E)=11.311 E(BOND)=747.511 E(ANGL)=381.174 | | E(DIHE)=2243.371 E(IMPR)=88.887 E(VDW )=1556.029 E(ELEC)=-22278.707 | | E(HARM)=0.000 E(CDIH)=3.790 E(NCS )=0.000 E(NOE )=37.792 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=107.664 E(kin)=25.429 temperature=1.755 | | Etotal =85.282 grad(E)=0.443 E(BOND)=16.467 E(ANGL)=15.708 | | E(DIHE)=3.203 E(IMPR)=3.580 E(VDW )=42.291 E(ELEC)=94.794 | | E(HARM)=0.000 E(CDIH)=0.871 E(NCS )=0.000 E(NOE )=3.061 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.04450 13.47661 16.45507 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 4862 SELRPN: 779 atoms have been selected out of 4862 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 4862 SELRPN: 779 atoms have been selected out of 4862 SELRPN: 779 atoms have been selected out of 4862 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4862 atoms have been selected out of 4862 SELRPN: 4862 atoms have been selected out of 4862 SELRPN: 4862 atoms have been selected out of 4862 SELRPN: 4862 atoms have been selected out of 4862 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 4862 SELRPN: 11 atoms have been selected out of 4862 SELRPN: 11 atoms have been selected out of 4862 SELRPN: 11 atoms have been selected out of 4862 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 4862 SELRPN: 9 atoms have been selected out of 4862 SELRPN: 9 atoms have been selected out of 4862 SELRPN: 9 atoms have been selected out of 4862 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 4862 SELRPN: 6 atoms have been selected out of 4862 SELRPN: 6 atoms have been selected out of 4862 SELRPN: 6 atoms have been selected out of 4862 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 4862 SELRPN: 6 atoms have been selected out of 4862 SELRPN: 6 atoms have been selected out of 4862 SELRPN: 6 atoms have been selected out of 4862 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4862 SELRPN: 101 atoms have been selected out of 4862 SELRPN: 101 atoms have been selected out of 4862 SELRPN: 96 atoms have been selected out of 4862 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4862 SELRPN: 101 atoms have been selected out of 4862 SELRPN: 101 atoms have been selected out of 4862 SELRPN: 101 atoms have been selected out of 4862 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4862 SELRPN: 101 atoms have been selected out of 4862 SELRPN: 101 atoms have been selected out of 4862 SELRPN: 101 atoms have been selected out of 4862 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4862 SELRPN: 101 atoms have been selected out of 4862 SELRPN: 101 atoms have been selected out of 4862 SELRPN: 101 atoms have been selected out of 4862 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4862 SELRPN: 101 atoms have been selected out of 4862 SELRPN: 101 atoms have been selected out of 4862 SELRPN: 101 atoms have been selected out of 4862 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4862 atoms have been selected out of 4862 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4862 atoms have been selected out of 4862 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4862 atoms have been selected out of 4862 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= 14586 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.04450 13.47661 16.45507 velocity [A/ps] : 0.00421 -0.01259 -0.00339 ang. mom. [amu A/ps] : 72933.73499 -17129.49018 29999.15855 kin. ener. [Kcal/mol] : 0.05457 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.04450 13.47661 16.45507 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)=-16874.130 E(kin)=359.898 temperature=24.833 | | Etotal =-17234.028 grad(E)=11.273 E(BOND)=755.086 E(ANGL)=394.233 | | E(DIHE)=2240.625 E(IMPR)=94.169 E(VDW )=1577.666 E(ELEC)=-22336.760 | | E(HARM)=0.000 E(CDIH)=4.820 E(NCS )=0.000 E(NOE )=36.133 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-17255.143 E(kin)=374.504 temperature=25.841 | | Etotal =-17629.646 grad(E)=8.019 E(BOND)=671.504 E(ANGL)=315.514 | | E(DIHE)=2237.211 E(IMPR)=74.473 E(VDW )=1576.948 E(ELEC)=-22545.643 | | E(HARM)=0.000 E(CDIH)=3.663 E(NCS )=0.000 E(NOE )=36.683 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17119.313 E(kin)=408.843 temperature=28.210 | | Etotal =-17528.155 grad(E)=8.527 E(BOND)=669.120 E(ANGL)=323.277 | | E(DIHE)=2239.597 E(IMPR)=76.758 E(VDW )=1548.682 E(ELEC)=-22426.074 | | E(HARM)=0.000 E(CDIH)=3.772 E(NCS )=0.000 E(NOE )=36.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=116.020 E(kin)=27.490 temperature=1.897 | | Etotal =94.100 grad(E)=0.702 E(BOND)=17.261 E(ANGL)=18.003 | | E(DIHE)=1.281 E(IMPR)=4.653 E(VDW )=18.214 E(ELEC)=65.033 | | E(HARM)=0.000 E(CDIH)=0.484 E(NCS )=0.000 E(NOE )=0.956 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 648330 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-17312.637 E(kin)=364.101 temperature=25.123 | | Etotal =-17676.738 grad(E)=7.408 E(BOND)=676.277 E(ANGL)=290.273 | | E(DIHE)=2240.591 E(IMPR)=74.068 E(VDW )=1646.371 E(ELEC)=-22644.547 | | E(HARM)=0.000 E(CDIH)=3.234 E(NCS )=0.000 E(NOE )=36.996 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17290.462 E(kin)=368.865 temperature=25.452 | | Etotal =-17659.327 grad(E)=7.683 E(BOND)=656.400 E(ANGL)=296.619 | | E(DIHE)=2240.102 E(IMPR)=71.533 E(VDW )=1624.905 E(ELEC)=-22588.939 | | E(HARM)=0.000 E(CDIH)=3.696 E(NCS )=0.000 E(NOE )=36.356 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.289 E(kin)=7.830 temperature=0.540 | | Etotal =15.651 grad(E)=0.245 E(BOND)=11.157 E(ANGL)=6.102 | | E(DIHE)=1.019 E(IMPR)=2.087 E(VDW )=18.460 E(ELEC)=28.928 | | E(HARM)=0.000 E(CDIH)=0.409 E(NCS )=0.000 E(NOE )=0.994 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-17204.887 E(kin)=388.854 temperature=26.831 | | Etotal =-17593.741 grad(E)=8.105 E(BOND)=662.760 E(ANGL)=309.948 | | E(DIHE)=2239.849 E(IMPR)=74.146 E(VDW )=1586.793 E(ELEC)=-22507.506 | | E(HARM)=0.000 E(CDIH)=3.734 E(NCS )=0.000 E(NOE )=36.535 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=119.105 E(kin)=28.426 temperature=1.961 | | Etotal =94.082 grad(E)=0.674 E(BOND)=15.864 E(ANGL)=18.929 | | E(DIHE)=1.185 E(IMPR)=4.453 E(VDW )=42.294 E(ELEC)=95.730 | | E(HARM)=0.000 E(CDIH)=0.450 E(NCS )=0.000 E(NOE )=0.991 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 649075 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 649507 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-17320.063 E(kin)=373.271 temperature=25.756 | | Etotal =-17693.334 grad(E)=7.424 E(BOND)=652.050 E(ANGL)=286.003 | | E(DIHE)=2240.833 E(IMPR)=70.601 E(VDW )=1602.791 E(ELEC)=-22589.575 | | E(HARM)=0.000 E(CDIH)=3.945 E(NCS )=0.000 E(NOE )=40.018 | | 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)=-17316.744 E(kin)=363.553 temperature=25.085 | | Etotal =-17680.296 grad(E)=7.558 E(BOND)=651.905 E(ANGL)=293.430 | | E(DIHE)=2241.000 E(IMPR)=71.875 E(VDW )=1627.554 E(ELEC)=-22607.525 | | E(HARM)=0.000 E(CDIH)=3.433 E(NCS )=0.000 E(NOE )=38.032 | | 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)=2.577 E(kin)=4.947 temperature=0.341 | | Etotal =5.488 grad(E)=0.164 E(BOND)=10.193 E(ANGL)=5.346 | | E(DIHE)=1.402 E(IMPR)=1.380 E(VDW )=16.457 E(ELEC)=18.978 | | E(HARM)=0.000 E(CDIH)=0.668 E(NCS )=0.000 E(NOE )=2.944 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-17242.173 E(kin)=380.420 temperature=26.249 | | Etotal =-17622.593 grad(E)=7.923 E(BOND)=659.141 E(ANGL)=304.442 | | E(DIHE)=2240.233 E(IMPR)=73.389 E(VDW )=1600.380 E(ELEC)=-22540.846 | | E(HARM)=0.000 E(CDIH)=3.634 E(NCS )=0.000 E(NOE )=37.034 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=110.634 E(kin)=26.251 temperature=1.811 | | Etotal =87.039 grad(E)=0.615 E(BOND)=15.119 E(ANGL)=17.579 | | E(DIHE)=1.373 E(IMPR)=3.873 E(VDW )=40.645 E(ELEC)=91.938 | | E(HARM)=0.000 E(CDIH)=0.551 E(NCS )=0.000 E(NOE )=2.011 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 650036 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 650711 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-17291.861 E(kin)=353.150 temperature=24.368 | | Etotal =-17645.011 grad(E)=7.897 E(BOND)=662.559 E(ANGL)=302.537 | | E(DIHE)=2245.945 E(IMPR)=73.189 E(VDW )=1559.059 E(ELEC)=-22526.642 | | E(HARM)=0.000 E(CDIH)=3.068 E(NCS )=0.000 E(NOE )=35.273 | | 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)=-17312.356 E(kin)=358.551 temperature=24.740 | | Etotal =-17670.907 grad(E)=7.577 E(BOND)=651.207 E(ANGL)=295.004 | | E(DIHE)=2243.510 E(IMPR)=71.007 E(VDW )=1564.864 E(ELEC)=-22536.462 | | E(HARM)=0.000 E(CDIH)=3.447 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.642 E(kin)=4.610 temperature=0.318 | | Etotal =12.350 grad(E)=0.117 E(BOND)=9.587 E(ANGL)=6.305 | | E(DIHE)=1.805 E(IMPR)=1.396 E(VDW )=13.240 E(ELEC)=20.801 | | E(HARM)=0.000 E(CDIH)=0.396 E(NCS )=0.000 E(NOE )=1.409 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-17259.719 E(kin)=374.953 temperature=25.872 | | Etotal =-17634.671 grad(E)=7.836 E(BOND)=657.158 E(ANGL)=302.083 | | E(DIHE)=2241.052 E(IMPR)=72.793 E(VDW )=1591.501 E(ELEC)=-22539.750 | | E(HARM)=0.000 E(CDIH)=3.587 E(NCS )=0.000 E(NOE )=36.904 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=100.632 E(kin)=24.735 temperature=1.707 | | Etotal =78.471 grad(E)=0.556 E(BOND)=14.360 E(ANGL)=16.075 | | E(DIHE)=2.060 E(IMPR)=3.578 E(VDW )=38.979 E(ELEC)=80.320 | | E(HARM)=0.000 E(CDIH)=0.523 E(NCS )=0.000 E(NOE )=1.892 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.04450 13.47661 16.45507 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= 14586 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-17645.011 grad(E)=7.897 E(BOND)=662.559 E(ANGL)=302.537 | | E(DIHE)=2245.945 E(IMPR)=73.189 E(VDW )=1559.059 E(ELEC)=-22526.642 | | E(HARM)=0.000 E(CDIH)=3.068 E(NCS )=0.000 E(NOE )=35.273 | | 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= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-17652.767 grad(E)=7.616 E(BOND)=658.942 E(ANGL)=299.355 | | E(DIHE)=2245.875 E(IMPR)=72.702 E(VDW )=1558.898 E(ELEC)=-22526.862 | | E(HARM)=0.000 E(CDIH)=3.052 E(NCS )=0.000 E(NOE )=35.271 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-17709.822 grad(E)=5.286 E(BOND)=631.489 E(ANGL)=277.022 | | E(DIHE)=2245.293 E(IMPR)=69.446 E(VDW )=1557.546 E(ELEC)=-22528.846 | | E(HARM)=0.000 E(CDIH)=2.964 E(NCS )=0.000 E(NOE )=35.263 | | 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= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-17755.133 grad(E)=4.218 E(BOND)=604.207 E(ANGL)=266.346 | | E(DIHE)=2244.358 E(IMPR)=69.017 E(VDW )=1555.391 E(ELEC)=-22532.784 | | E(HARM)=0.000 E(CDIH)=3.065 E(NCS )=0.000 E(NOE )=35.267 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-17772.002 grad(E)=6.769 E(BOND)=584.413 E(ANGL)=259.352 | | E(DIHE)=2244.199 E(IMPR)=80.373 E(VDW )=1553.231 E(ELEC)=-22531.930 | | E(HARM)=0.000 E(CDIH)=3.100 E(NCS )=0.000 E(NOE )=35.260 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= -0.0001 ----------------------- | Etotal =-17776.603 grad(E)=4.434 E(BOND)=588.912 E(ANGL)=261.094 | | E(DIHE)=2244.237 E(IMPR)=69.144 E(VDW )=1553.875 E(ELEC)=-22532.198 | | E(HARM)=0.000 E(CDIH)=3.074 E(NCS )=0.000 E(NOE )=35.259 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-17804.410 grad(E)=2.166 E(BOND)=576.590 E(ANGL)=253.123 | | E(DIHE)=2244.054 E(IMPR)=61.989 E(VDW )=1551.963 E(ELEC)=-22530.501 | | E(HARM)=0.000 E(CDIH)=3.139 E(NCS )=0.000 E(NOE )=35.233 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0001 ----------------------- | Etotal =-17807.053 grad(E)=2.450 E(BOND)=575.653 E(ANGL)=251.634 | | E(DIHE)=2244.005 E(IMPR)=61.768 E(VDW )=1551.255 E(ELEC)=-22529.798 | | E(HARM)=0.000 E(CDIH)=3.197 E(NCS )=0.000 E(NOE )=35.231 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0002 ----------------------- | Etotal =-17817.227 grad(E)=2.689 E(BOND)=570.597 E(ANGL)=248.505 | | E(DIHE)=2243.820 E(IMPR)=61.738 E(VDW )=1550.149 E(ELEC)=-22530.381 | | E(HARM)=0.000 E(CDIH)=3.127 E(NCS )=0.000 E(NOE )=35.219 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-17817.320 grad(E)=2.960 E(BOND)=570.239 E(ANGL)=248.286 | | E(DIHE)=2243.805 E(IMPR)=62.404 E(VDW )=1550.040 E(ELEC)=-22530.443 | | E(HARM)=0.000 E(CDIH)=3.130 E(NCS )=0.000 E(NOE )=35.219 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-17830.013 grad(E)=2.178 E(BOND)=566.075 E(ANGL)=245.610 | | E(DIHE)=2244.056 E(IMPR)=60.008 E(VDW )=1548.518 E(ELEC)=-22532.700 | | E(HARM)=0.000 E(CDIH)=3.200 E(NCS )=0.000 E(NOE )=35.220 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-17830.763 grad(E)=2.700 E(BOND)=565.684 E(ANGL)=245.285 | | E(DIHE)=2244.147 E(IMPR)=60.954 E(VDW )=1548.091 E(ELEC)=-22533.396 | | E(HARM)=0.000 E(CDIH)=3.245 E(NCS )=0.000 E(NOE )=35.227 | | 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= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-17844.628 grad(E)=1.977 E(BOND)=563.208 E(ANGL)=242.389 | | E(DIHE)=2244.572 E(IMPR)=58.734 E(VDW )=1546.314 E(ELEC)=-22538.281 | | E(HARM)=0.000 E(CDIH)=3.124 E(NCS )=0.000 E(NOE )=35.311 | | 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= 14 ------ stepsize= 0.0001 ----------------------- | Etotal =-17845.469 grad(E)=2.455 E(BOND)=563.381 E(ANGL)=242.088 | | E(DIHE)=2244.737 E(IMPR)=59.808 E(VDW )=1545.834 E(ELEC)=-22539.807 | | E(HARM)=0.000 E(CDIH)=3.142 E(NCS )=0.000 E(NOE )=35.349 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-17856.064 grad(E)=2.932 E(BOND)=563.614 E(ANGL)=239.480 | | E(DIHE)=2244.254 E(IMPR)=61.580 E(VDW )=1543.811 E(ELEC)=-22547.603 | | E(HARM)=0.000 E(CDIH)=3.294 E(NCS )=0.000 E(NOE )=35.506 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-17856.242 grad(E)=2.583 E(BOND)=563.259 E(ANGL)=239.589 | | E(DIHE)=2244.302 E(IMPR)=60.562 E(VDW )=1544.012 E(ELEC)=-22546.719 | | E(HARM)=0.000 E(CDIH)=3.269 E(NCS )=0.000 E(NOE )=35.484 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-17869.898 grad(E)=1.964 E(BOND)=564.342 E(ANGL)=236.605 | | E(DIHE)=2244.270 E(IMPR)=58.971 E(VDW )=1542.087 E(ELEC)=-22554.961 | | E(HARM)=0.000 E(CDIH)=3.175 E(NCS )=0.000 E(NOE )=35.613 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0001 ----------------------- | Etotal =-17870.953 grad(E)=2.510 E(BOND)=565.802 E(ANGL)=236.233 | | E(DIHE)=2244.291 E(IMPR)=60.308 E(VDW )=1541.517 E(ELEC)=-22557.956 | | E(HARM)=0.000 E(CDIH)=3.178 E(NCS )=0.000 E(NOE )=35.673 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0003 ----------------------- | Etotal =-17886.715 grad(E)=2.086 E(BOND)=567.166 E(ANGL)=234.103 | | E(DIHE)=2244.773 E(IMPR)=59.438 E(VDW )=1539.072 E(ELEC)=-22570.014 | | E(HARM)=0.000 E(CDIH)=2.952 E(NCS )=0.000 E(NOE )=35.795 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-17887.006 grad(E)=2.378 E(BOND)=568.091 E(ANGL)=234.266 | | E(DIHE)=2244.880 E(IMPR)=60.103 E(VDW )=1538.783 E(ELEC)=-22571.878 | | E(HARM)=0.000 E(CDIH)=2.928 E(NCS )=0.000 E(NOE )=35.820 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0003 ----------------------- | Etotal =-17895.011 grad(E)=3.753 E(BOND)=573.174 E(ANGL)=233.740 | | E(DIHE)=2244.691 E(IMPR)=63.440 E(VDW )=1536.492 E(ELEC)=-22585.260 | | E(HARM)=0.000 E(CDIH)=2.783 E(NCS )=0.000 E(NOE )=35.928 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= -0.0001 ----------------------- | Etotal =-17896.981 grad(E)=2.494 E(BOND)=570.424 E(ANGL)=233.362 | | E(DIHE)=2244.717 E(IMPR)=59.947 E(VDW )=1537.066 E(ELEC)=-22581.156 | | E(HARM)=0.000 E(CDIH)=2.771 E(NCS )=0.000 E(NOE )=35.889 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-17902.664 grad(E)=2.575 E(BOND)=575.204 E(ANGL)=233.062 | | E(DIHE)=2244.496 E(IMPR)=59.788 E(VDW )=1535.658 E(ELEC)=-22589.672 | | E(HARM)=0.000 E(CDIH)=2.872 E(NCS )=0.000 E(NOE )=35.928 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= -0.0001 ----------------------- | Etotal =-17903.954 grad(E)=1.638 E(BOND)=573.046 E(ANGL)=232.764 | | E(DIHE)=2244.544 E(IMPR)=58.055 E(VDW )=1536.013 E(ELEC)=-22587.116 | | E(HARM)=0.000 E(CDIH)=2.826 E(NCS )=0.000 E(NOE )=35.914 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0002 ----------------------- | Etotal =-17908.621 grad(E)=1.165 E(BOND)=572.336 E(ANGL)=231.840 | | E(DIHE)=2244.282 E(IMPR)=57.243 E(VDW )=1535.635 E(ELEC)=-22588.677 | | E(HARM)=0.000 E(CDIH)=2.836 E(NCS )=0.000 E(NOE )=35.884 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0002 ----------------------- | Etotal =-17910.675 grad(E)=1.640 E(BOND)=572.699 E(ANGL)=231.426 | | E(DIHE)=2244.023 E(IMPR)=57.694 E(VDW )=1535.262 E(ELEC)=-22590.598 | | E(HARM)=0.000 E(CDIH)=2.967 E(NCS )=0.000 E(NOE )=35.852 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0003 ----------------------- | Etotal =-17919.159 grad(E)=1.471 E(BOND)=569.727 E(ANGL)=229.567 | | E(DIHE)=2243.885 E(IMPR)=57.361 E(VDW )=1534.890 E(ELEC)=-22593.278 | | E(HARM)=0.000 E(CDIH)=2.999 E(NCS )=0.000 E(NOE )=35.690 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0001 ----------------------- | Etotal =-17919.787 grad(E)=1.907 E(BOND)=569.447 E(ANGL)=229.442 | | E(DIHE)=2243.881 E(IMPR)=58.147 E(VDW )=1534.851 E(ELEC)=-22594.225 | | E(HARM)=0.000 E(CDIH)=3.033 E(NCS )=0.000 E(NOE )=35.639 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0003 ----------------------- | Etotal =-17924.953 grad(E)=3.090 E(BOND)=566.517 E(ANGL)=229.742 | | E(DIHE)=2243.289 E(IMPR)=61.300 E(VDW )=1534.956 E(ELEC)=-22599.261 | | E(HARM)=0.000 E(CDIH)=3.138 E(NCS )=0.000 E(NOE )=35.365 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= -0.0001 ----------------------- | Etotal =-17926.145 grad(E)=2.078 E(BOND)=566.811 E(ANGL)=229.281 | | E(DIHE)=2243.452 E(IMPR)=58.689 E(VDW )=1534.842 E(ELEC)=-22597.746 | | E(HARM)=0.000 E(CDIH)=3.086 E(NCS )=0.000 E(NOE )=35.441 | | 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= 31 ------ stepsize= 0.0002 ----------------------- | Etotal =-17930.562 grad(E)=2.086 E(BOND)=565.768 E(ANGL)=230.131 | | E(DIHE)=2242.763 E(IMPR)=59.465 E(VDW )=1535.247 E(ELEC)=-22602.238 | | E(HARM)=0.000 E(CDIH)=3.021 E(NCS )=0.000 E(NOE )=35.280 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-17931.016 grad(E)=1.523 E(BOND)=565.682 E(ANGL)=229.724 | | E(DIHE)=2242.915 E(IMPR)=58.391 E(VDW )=1535.116 E(ELEC)=-22601.190 | | E(HARM)=0.000 E(CDIH)=3.031 E(NCS )=0.000 E(NOE )=35.315 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0002 ----------------------- | Etotal =-17934.724 grad(E)=1.077 E(BOND)=564.804 E(ANGL)=229.557 | | E(DIHE)=2242.601 E(IMPR)=57.549 E(VDW )=1535.536 E(ELEC)=-22602.962 | | E(HARM)=0.000 E(CDIH)=2.941 E(NCS )=0.000 E(NOE )=35.250 | | 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= 34 ------ stepsize= 0.0001 ----------------------- | Etotal =-17935.495 grad(E)=1.490 E(BOND)=564.695 E(ANGL)=229.728 | | E(DIHE)=2242.395 E(IMPR)=57.903 E(VDW )=1535.876 E(ELEC)=-22604.212 | | E(HARM)=0.000 E(CDIH)=2.912 E(NCS )=0.000 E(NOE )=35.208 | | 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= 35 ------ stepsize= 0.0003 ----------------------- | Etotal =-17939.403 grad(E)=1.944 E(BOND)=564.076 E(ANGL)=229.146 | | E(DIHE)=2241.991 E(IMPR)=58.556 E(VDW )=1536.880 E(ELEC)=-22607.949 | | E(HARM)=0.000 E(CDIH)=2.780 E(NCS )=0.000 E(NOE )=35.117 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-17939.434 grad(E)=1.782 E(BOND)=564.067 E(ANGL)=229.153 | | E(DIHE)=2242.022 E(IMPR)=58.267 E(VDW )=1536.791 E(ELEC)=-22607.647 | | E(HARM)=0.000 E(CDIH)=2.790 E(NCS )=0.000 E(NOE )=35.123 | | 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= 37 ------ stepsize= 0.0002 ----------------------- | Etotal =-17944.708 grad(E)=1.198 E(BOND)=564.266 E(ANGL)=228.482 | | E(DIHE)=2241.858 E(IMPR)=57.481 E(VDW )=1537.823 E(ELEC)=-22612.398 | | E(HARM)=0.000 E(CDIH)=2.751 E(NCS )=0.000 E(NOE )=35.029 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0001 ----------------------- | Etotal =-17945.391 grad(E)=1.564 E(BOND)=564.942 E(ANGL)=228.533 | | E(DIHE)=2241.792 E(IMPR)=57.989 E(VDW )=1538.423 E(ELEC)=-22614.819 | | E(HARM)=0.000 E(CDIH)=2.761 E(NCS )=0.000 E(NOE )=34.988 | | 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= 39 ------ stepsize= 0.0003 ----------------------- | Etotal =-17949.409 grad(E)=1.907 E(BOND)=566.324 E(ANGL)=228.080 | | E(DIHE)=2241.749 E(IMPR)=58.922 E(VDW )=1540.160 E(ELEC)=-22622.296 | | E(HARM)=0.000 E(CDIH)=2.802 E(NCS )=0.000 E(NOE )=34.849 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0000 ----------------------- | Etotal =-17949.473 grad(E)=1.687 E(BOND)=566.076 E(ANGL)=228.067 | | E(DIHE)=2241.752 E(IMPR)=58.490 E(VDW )=1539.954 E(ELEC)=-22621.469 | | E(HARM)=0.000 E(CDIH)=2.793 E(NCS )=0.000 E(NOE )=34.863 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 41 ------ stepsize= 0.0002 ----------------------- | Etotal =-17954.264 grad(E)=1.100 E(BOND)=567.970 E(ANGL)=228.035 | | E(DIHE)=2241.599 E(IMPR)=57.515 E(VDW )=1541.835 E(ELEC)=-22628.816 | | E(HARM)=0.000 E(CDIH)=2.882 E(NCS )=0.000 E(NOE )=34.716 | | 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= 42 ------ stepsize= 0.0000 ----------------------- | Etotal =-17954.414 grad(E)=1.283 E(BOND)=568.646 E(ANGL)=228.188 | | E(DIHE)=2241.572 E(IMPR)=57.676 E(VDW )=1542.260 E(ELEC)=-22630.359 | | E(HARM)=0.000 E(CDIH)=2.915 E(NCS )=0.000 E(NOE )=34.688 | | 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= 43 ------ stepsize= 0.0002 ----------------------- | Etotal =-17958.610 grad(E)=0.905 E(BOND)=568.672 E(ANGL)=227.625 | | E(DIHE)=2241.658 E(IMPR)=57.297 E(VDW )=1543.859 E(ELEC)=-22635.078 | | E(HARM)=0.000 E(CDIH)=2.767 E(NCS )=0.000 E(NOE )=34.589 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 44 ------ stepsize= 0.0002 ----------------------- | Etotal =-17959.782 grad(E)=1.272 E(BOND)=569.711 E(ANGL)=227.814 | | E(DIHE)=2241.759 E(IMPR)=57.510 E(VDW )=1545.362 E(ELEC)=-22639.197 | | E(HARM)=0.000 E(CDIH)=2.749 E(NCS )=0.000 E(NOE )=34.510 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 45 ------ stepsize= 0.0004 ----------------------- | Etotal =-17962.196 grad(E)=2.450 E(BOND)=571.275 E(ANGL)=226.802 | | E(DIHE)=2241.542 E(IMPR)=59.392 E(VDW )=1548.796 E(ELEC)=-22647.332 | | E(HARM)=0.000 E(CDIH)=2.880 E(NCS )=0.000 E(NOE )=34.449 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 46 ------ stepsize= -0.0002 ----------------------- | Etotal =-17963.202 grad(E)=1.524 E(BOND)=570.286 E(ANGL)=226.861 | | E(DIHE)=2241.604 E(IMPR)=57.713 E(VDW )=1547.537 E(ELEC)=-22644.480 | | E(HARM)=0.000 E(CDIH)=2.810 E(NCS )=0.000 E(NOE )=34.467 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 47 ------ stepsize= 0.0002 ----------------------- | Etotal =-17965.789 grad(E)=1.539 E(BOND)=571.400 E(ANGL)=226.719 | | E(DIHE)=2241.397 E(IMPR)=57.531 E(VDW )=1549.768 E(ELEC)=-22650.140 | | E(HARM)=0.000 E(CDIH)=3.035 E(NCS )=0.000 E(NOE )=34.501 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 48 ------ stepsize= 0.0000 ----------------------- | Etotal =-17965.952 grad(E)=1.201 E(BOND)=571.039 E(ANGL)=226.652 | | E(DIHE)=2241.435 E(IMPR)=57.169 E(VDW )=1549.315 E(ELEC)=-22649.034 | | E(HARM)=0.000 E(CDIH)=2.978 E(NCS )=0.000 E(NOE )=34.493 | | 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= 49 ------ stepsize= 0.0002 ----------------------- | Etotal =-17968.570 grad(E)=0.873 E(BOND)=570.579 E(ANGL)=226.381 | | E(DIHE)=2241.385 E(IMPR)=56.742 E(VDW )=1550.460 E(ELEC)=-22651.638 | | E(HARM)=0.000 E(CDIH)=2.979 E(NCS )=0.000 E(NOE )=34.543 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0002 ----------------------- | Etotal =-17969.593 grad(E)=1.270 E(BOND)=570.611 E(ANGL)=226.450 | | E(DIHE)=2241.355 E(IMPR)=57.139 E(VDW )=1551.814 E(ELEC)=-22654.565 | | E(HARM)=0.000 E(CDIH)=2.999 E(NCS )=0.000 E(NOE )=34.604 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 51 ------ stepsize= 0.0003 ----------------------- | Etotal =-17972.023 grad(E)=1.928 E(BOND)=569.515 E(ANGL)=225.933 | | E(DIHE)=2241.051 E(IMPR)=58.082 E(VDW )=1554.584 E(ELEC)=-22658.919 | | E(HARM)=0.000 E(CDIH)=2.994 E(NCS )=0.000 E(NOE )=34.736 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 52 ------ stepsize= -0.0001 ----------------------- | Etotal =-17972.325 grad(E)=1.412 E(BOND)=569.603 E(ANGL)=225.940 | | E(DIHE)=2241.120 E(IMPR)=57.290 E(VDW )=1553.869 E(ELEC)=-22657.835 | | E(HARM)=0.000 E(CDIH)=2.988 E(NCS )=0.000 E(NOE )=34.701 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 53 ------ stepsize= 0.0002 ----------------------- | Etotal =-17974.751 grad(E)=1.258 E(BOND)=568.471 E(ANGL)=225.123 | | E(DIHE)=2241.000 E(IMPR)=57.443 E(VDW )=1555.995 E(ELEC)=-22660.533 | | E(HARM)=0.000 E(CDIH)=2.967 E(NCS )=0.000 E(NOE )=34.784 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 54 ------ stepsize= 0.0000 ----------------------- | Etotal =-17974.782 grad(E)=1.122 E(BOND)=568.530 E(ANGL)=225.170 | | E(DIHE)=2241.010 E(IMPR)=57.253 E(VDW )=1555.774 E(ELEC)=-22660.262 | | E(HARM)=0.000 E(CDIH)=2.969 E(NCS )=0.000 E(NOE )=34.775 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 55 ------ stepsize= 0.0002 ----------------------- | Etotal =-17976.975 grad(E)=0.750 E(BOND)=567.603 E(ANGL)=224.516 | | E(DIHE)=2241.119 E(IMPR)=56.878 E(VDW )=1556.982 E(ELEC)=-22661.856 | | E(HARM)=0.000 E(CDIH)=2.960 E(NCS )=0.000 E(NOE )=34.821 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 56 ------ stepsize= 0.0001 ----------------------- | Etotal =-17977.431 grad(E)=1.004 E(BOND)=567.285 E(ANGL)=224.261 | | E(DIHE)=2241.212 E(IMPR)=57.091 E(VDW )=1557.869 E(ELEC)=-22662.982 | | E(HARM)=0.000 E(CDIH)=2.976 E(NCS )=0.000 E(NOE )=34.857 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 57 ------ stepsize= 0.0003 ----------------------- | Etotal =-17979.358 grad(E)=1.158 E(BOND)=566.810 E(ANGL)=224.176 | | E(DIHE)=2241.313 E(IMPR)=57.142 E(VDW )=1559.728 E(ELEC)=-22666.373 | | E(HARM)=0.000 E(CDIH)=2.887 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 | ------------------------------------------------------------------------------- --------------- cycle= 58 ------ stepsize= 0.0000 ----------------------- | Etotal =-17979.374 grad(E)=1.058 E(BOND)=566.808 E(ANGL)=224.156 | | E(DIHE)=2241.303 E(IMPR)=57.034 E(VDW )=1559.568 E(ELEC)=-22666.088 | | E(HARM)=0.000 E(CDIH)=2.893 E(NCS )=0.000 E(NOE )=34.950 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 59 ------ stepsize= 0.0002 ----------------------- | Etotal =-17981.383 grad(E)=0.929 E(BOND)=567.100 E(ANGL)=224.433 | | E(DIHE)=2241.115 E(IMPR)=56.988 E(VDW )=1561.499 E(ELEC)=-22670.448 | | E(HARM)=0.000 E(CDIH)=2.862 E(NCS )=0.000 E(NOE )=35.068 | | 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= 60 ------ stepsize= 0.0000 ----------------------- | Etotal =-17981.385 grad(E)=0.960 E(BOND)=567.127 E(ANGL)=224.454 | | E(DIHE)=2241.109 E(IMPR)=57.022 E(VDW )=1561.568 E(ELEC)=-22670.600 | | E(HARM)=0.000 E(CDIH)=2.862 E(NCS )=0.000 E(NOE )=35.072 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 61 ------ stepsize= 0.0002 ----------------------- | Etotal =-17983.707 grad(E)=0.737 E(BOND)=567.479 E(ANGL)=224.290 | | E(DIHE)=2241.067 E(IMPR)=56.677 E(VDW )=1563.346 E(ELEC)=-22674.656 | | E(HARM)=0.000 E(CDIH)=2.926 E(NCS )=0.000 E(NOE )=35.164 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 62 ------ stepsize= 0.0002 ----------------------- | Etotal =-17984.146 grad(E)=1.047 E(BOND)=568.089 E(ANGL)=224.412 | | E(DIHE)=2241.051 E(IMPR)=56.865 E(VDW )=1564.566 E(ELEC)=-22677.343 | | E(HARM)=0.000 E(CDIH)=2.985 E(NCS )=0.000 E(NOE )=35.230 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 63 ------ stepsize= 0.0003 ----------------------- | Etotal =-17985.072 grad(E)=1.978 E(BOND)=569.186 E(ANGL)=224.218 | | E(DIHE)=2241.073 E(IMPR)=58.086 E(VDW )=1567.681 E(ELEC)=-22683.784 | | E(HARM)=0.000 E(CDIH)=3.070 E(NCS )=0.000 E(NOE )=35.397 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 64 ------ stepsize= -0.0001 ----------------------- | Etotal =-17985.805 grad(E)=1.115 E(BOND)=568.560 E(ANGL)=224.152 | | E(DIHE)=2241.058 E(IMPR)=56.869 E(VDW )=1566.412 E(ELEC)=-22681.215 | | E(HARM)=0.000 E(CDIH)=3.032 E(NCS )=0.000 E(NOE )=35.327 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 65 ------ stepsize= 0.0002 ----------------------- | Etotal =-17987.709 grad(E)=0.776 E(BOND)=568.925 E(ANGL)=223.828 | | E(DIHE)=2241.012 E(IMPR)=56.548 E(VDW )=1568.346 E(ELEC)=-22684.797 | | E(HARM)=0.000 E(CDIH)=3.005 E(NCS )=0.000 E(NOE )=35.423 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 66 ------ stepsize= 0.0000 ----------------------- | Etotal =-17987.752 grad(E)=0.892 E(BOND)=569.071 E(ANGL)=223.822 | | E(DIHE)=2241.007 E(IMPR)=56.633 E(VDW )=1568.691 E(ELEC)=-22685.421 | | E(HARM)=0.000 E(CDIH)=3.004 E(NCS )=0.000 E(NOE )=35.441 | | 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= 67 ------ stepsize= 0.0002 ----------------------- | Etotal =-17989.470 grad(E)=0.664 E(BOND)=569.373 E(ANGL)=223.915 | | E(DIHE)=2240.834 E(IMPR)=56.391 E(VDW )=1570.189 E(ELEC)=-22688.638 | | E(HARM)=0.000 E(CDIH)=2.949 E(NCS )=0.000 E(NOE )=35.518 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 68 ------ stepsize= 0.0001 ----------------------- | Etotal =-17989.776 grad(E)=0.924 E(BOND)=569.804 E(ANGL)=224.111 | | E(DIHE)=2240.735 E(IMPR)=56.597 E(VDW )=1571.165 E(ELEC)=-22690.678 | | E(HARM)=0.000 E(CDIH)=2.921 E(NCS )=0.000 E(NOE )=35.569 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 69 ------ stepsize= 0.0003 ----------------------- | Etotal =-17991.183 grad(E)=1.486 E(BOND)=570.772 E(ANGL)=224.482 | | E(DIHE)=2240.590 E(IMPR)=56.934 E(VDW )=1573.692 E(ELEC)=-22696.237 | | E(HARM)=0.000 E(CDIH)=2.964 E(NCS )=0.000 E(NOE )=35.620 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 70 ------ stepsize= -0.0001 ----------------------- | Etotal =-17991.327 grad(E)=1.118 E(BOND)=570.450 E(ANGL)=224.331 | | E(DIHE)=2240.621 E(IMPR)=56.566 E(VDW )=1573.090 E(ELEC)=-22694.942 | | E(HARM)=0.000 E(CDIH)=2.950 E(NCS )=0.000 E(NOE )=35.607 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 71 ------ stepsize= 0.0002 ----------------------- | Etotal =-17992.830 grad(E)=0.892 E(BOND)=571.124 E(ANGL)=224.586 | | E(DIHE)=2240.619 E(IMPR)=56.242 E(VDW )=1575.067 E(ELEC)=-22699.081 | | E(HARM)=0.000 E(CDIH)=3.017 E(NCS )=0.000 E(NOE )=35.595 | | 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= 72 ------ stepsize= 0.0000 ----------------------- | Etotal =-17992.831 grad(E)=0.865 E(BOND)=571.094 E(ANGL)=224.572 | | E(DIHE)=2240.619 E(IMPR)=56.223 E(VDW )=1575.007 E(ELEC)=-22698.957 | | E(HARM)=0.000 E(CDIH)=3.014 E(NCS )=0.000 E(NOE )=35.596 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 73 ------ stepsize= 0.0002 ----------------------- | Etotal =-17994.226 grad(E)=0.609 E(BOND)=570.768 E(ANGL)=224.346 | | E(DIHE)=2240.641 E(IMPR)=56.113 E(VDW )=1576.158 E(ELEC)=-22700.797 | | E(HARM)=0.000 E(CDIH)=3.020 E(NCS )=0.000 E(NOE )=35.525 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 74 ------ stepsize= 0.0002 ----------------------- | Etotal =-17994.813 grad(E)=0.847 E(BOND)=570.727 E(ANGL)=224.313 | | E(DIHE)=2240.680 E(IMPR)=56.384 E(VDW )=1577.572 E(ELEC)=-22702.989 | | E(HARM)=0.000 E(CDIH)=3.054 E(NCS )=0.000 E(NOE )=35.444 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0004 ----------------------- | Etotal =-17995.990 grad(E)=1.336 E(BOND)=569.515 E(ANGL)=224.481 | | E(DIHE)=2240.297 E(IMPR)=57.274 E(VDW )=1580.362 E(ELEC)=-22706.189 | | E(HARM)=0.000 E(CDIH)=3.030 E(NCS )=0.000 E(NOE )=35.241 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 76 ------ stepsize= -0.0001 ----------------------- | Etotal =-17996.187 grad(E)=0.941 E(BOND)=569.734 E(ANGL)=224.367 | | E(DIHE)=2240.400 E(IMPR)=56.714 E(VDW )=1579.582 E(ELEC)=-22705.312 | | E(HARM)=0.000 E(CDIH)=3.034 E(NCS )=0.000 E(NOE )=35.295 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 77 ------ stepsize= 0.0002 ----------------------- | Etotal =-17997.562 grad(E)=0.749 E(BOND)=569.038 E(ANGL)=224.567 | | E(DIHE)=2240.307 E(IMPR)=56.386 E(VDW )=1581.699 E(ELEC)=-22707.717 | | E(HARM)=0.000 E(CDIH)=3.036 E(NCS )=0.000 E(NOE )=35.121 | | 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= 78 ------ stepsize= 0.0000 ----------------------- | Etotal =-17997.562 grad(E)=0.750 E(BOND)=569.038 E(ANGL)=224.568 | | E(DIHE)=2240.307 E(IMPR)=56.387 E(VDW )=1581.702 E(ELEC)=-22707.720 | | E(HARM)=0.000 E(CDIH)=3.036 E(NCS )=0.000 E(NOE )=35.121 | | 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= 79 ------ stepsize= 0.0002 ----------------------- | Etotal =-17998.657 grad(E)=0.678 E(BOND)=568.958 E(ANGL)=224.703 | | E(DIHE)=2240.244 E(IMPR)=56.218 E(VDW )=1583.009 E(ELEC)=-22709.822 | | E(HARM)=0.000 E(CDIH)=3.046 E(NCS )=0.000 E(NOE )=34.987 | | 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= 80 ------ stepsize= 0.0001 ----------------------- | Etotal =-17998.736 grad(E)=0.875 E(BOND)=569.007 E(ANGL)=224.804 | | E(DIHE)=2240.223 E(IMPR)=56.319 E(VDW )=1583.474 E(ELEC)=-22710.557 | | E(HARM)=0.000 E(CDIH)=3.052 E(NCS )=0.000 E(NOE )=34.941 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 81 ------ stepsize= 0.0002 ----------------------- | Etotal =-17999.731 grad(E)=0.848 E(BOND)=569.235 E(ANGL)=225.049 | | E(DIHE)=2240.110 E(IMPR)=56.219 E(VDW )=1585.284 E(ELEC)=-22713.447 | | E(HARM)=0.000 E(CDIH)=3.064 E(NCS )=0.000 E(NOE )=34.756 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 82 ------ stepsize= 0.0000 ----------------------- | Etotal =-17999.755 grad(E)=0.727 E(BOND)=569.172 E(ANGL)=224.997 | | E(DIHE)=2240.124 E(IMPR)=56.136 E(VDW )=1585.042 E(ELEC)=-22713.067 | | E(HARM)=0.000 E(CDIH)=3.061 E(NCS )=0.000 E(NOE )=34.780 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 83 ------ stepsize= 0.0002 ----------------------- | Etotal =-18000.855 grad(E)=0.520 E(BOND)=568.939 E(ANGL)=224.991 | | E(DIHE)=2240.102 E(IMPR)=55.916 E(VDW )=1586.154 E(ELEC)=-22714.659 | | E(HARM)=0.000 E(CDIH)=3.023 E(NCS )=0.000 E(NOE )=34.680 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 84 ------ stepsize= 0.0003 ----------------------- | Etotal =-18001.415 grad(E)=0.714 E(BOND)=568.972 E(ANGL)=225.233 | | E(DIHE)=2240.083 E(IMPR)=55.895 E(VDW )=1587.732 E(ELEC)=-22716.861 | | E(HARM)=0.000 E(CDIH)=2.985 E(NCS )=0.000 E(NOE )=34.546 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 85 ------ stepsize= 0.0004 ----------------------- | Etotal =-18002.985 grad(E)=0.770 E(BOND)=569.714 E(ANGL)=225.017 | | E(DIHE)=2239.944 E(IMPR)=56.034 E(VDW )=1590.279 E(ELEC)=-22721.384 | | E(HARM)=0.000 E(CDIH)=3.018 E(NCS )=0.000 E(NOE )=34.392 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 86 ------ stepsize= 0.0000 ----------------------- | Etotal =-18002.986 grad(E)=0.753 E(BOND)=569.685 E(ANGL)=225.015 | | E(DIHE)=2239.946 E(IMPR)=56.017 E(VDW )=1590.221 E(ELEC)=-22721.283 | | E(HARM)=0.000 E(CDIH)=3.018 E(NCS )=0.000 E(NOE )=34.395 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 87 ------ stepsize= 0.0004 ----------------------- | Etotal =-18003.997 grad(E)=1.170 E(BOND)=571.284 E(ANGL)=224.571 | | E(DIHE)=2239.890 E(IMPR)=56.657 E(VDW )=1592.840 E(ELEC)=-22726.646 | | E(HARM)=0.000 E(CDIH)=3.090 E(NCS )=0.000 E(NOE )=34.316 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 88 ------ stepsize= -0.0001 ----------------------- | Etotal =-18004.144 grad(E)=0.840 E(BOND)=570.769 E(ANGL)=224.625 | | E(DIHE)=2239.898 E(IMPR)=56.258 E(VDW )=1592.142 E(ELEC)=-22725.239 | | E(HARM)=0.000 E(CDIH)=3.068 E(NCS )=0.000 E(NOE )=34.335 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 89 ------ stepsize= 0.0002 ----------------------- | Etotal =-18005.000 grad(E)=1.007 E(BOND)=571.745 E(ANGL)=224.174 | | E(DIHE)=2239.863 E(IMPR)=56.748 E(VDW )=1594.194 E(ELEC)=-22729.119 | | E(HARM)=0.000 E(CDIH)=3.077 E(NCS )=0.000 E(NOE )=34.318 | | 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= 90 ------ stepsize= 0.0000 ----------------------- | Etotal =-18005.062 grad(E)=0.781 E(BOND)=571.499 E(ANGL)=224.241 | | E(DIHE)=2239.869 E(IMPR)=56.486 E(VDW )=1593.764 E(ELEC)=-22728.317 | | E(HARM)=0.000 E(CDIH)=3.074 E(NCS )=0.000 E(NOE )=34.321 | | 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= 91 ------ stepsize= 0.0002 ----------------------- | Etotal =-18006.110 grad(E)=0.536 E(BOND)=571.677 E(ANGL)=223.948 | | E(DIHE)=2239.831 E(IMPR)=56.366 E(VDW )=1595.285 E(ELEC)=-22730.589 | | E(HARM)=0.000 E(CDIH)=3.029 E(NCS )=0.000 E(NOE )=34.343 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 92 ------ stepsize= 0.0001 ----------------------- | Etotal =-18006.230 grad(E)=0.694 E(BOND)=571.874 E(ANGL)=223.877 | | E(DIHE)=2239.821 E(IMPR)=56.477 E(VDW )=1596.010 E(ELEC)=-22731.655 | | E(HARM)=0.000 E(CDIH)=3.011 E(NCS )=0.000 E(NOE )=34.354 | | 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= 93 ------ stepsize= 0.0003 ----------------------- | Etotal =-18007.171 grad(E)=0.871 E(BOND)=571.703 E(ANGL)=223.717 | | E(DIHE)=2239.774 E(IMPR)=56.419 E(VDW )=1597.880 E(ELEC)=-22734.026 | | E(HARM)=0.000 E(CDIH)=2.957 E(NCS )=0.000 E(NOE )=34.404 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 94 ------ stepsize= 0.0000 ----------------------- | Etotal =-18007.171 grad(E)=0.884 E(BOND)=571.703 E(ANGL)=223.717 | | E(DIHE)=2239.773 E(IMPR)=56.427 E(VDW )=1597.909 E(ELEC)=-22734.062 | | E(HARM)=0.000 E(CDIH)=2.956 E(NCS )=0.000 E(NOE )=34.405 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 95 ------ stepsize= 0.0002 ----------------------- | Etotal =-18008.206 grad(E)=0.648 E(BOND)=571.711 E(ANGL)=223.892 | | E(DIHE)=2239.625 E(IMPR)=56.142 E(VDW )=1599.850 E(ELEC)=-22736.825 | | E(HARM)=0.000 E(CDIH)=2.930 E(NCS )=0.000 E(NOE )=34.469 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 96 ------ stepsize= 0.0000 ----------------------- | Etotal =-18008.216 grad(E)=0.711 E(BOND)=571.736 E(ANGL)=223.928 | | E(DIHE)=2239.610 E(IMPR)=56.168 E(VDW )=1600.067 E(ELEC)=-22737.129 | | E(HARM)=0.000 E(CDIH)=2.928 E(NCS )=0.000 E(NOE )=34.477 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 97 ------ stepsize= 0.0002 ----------------------- | Etotal =-18009.161 grad(E)=0.546 E(BOND)=571.697 E(ANGL)=224.005 | | E(DIHE)=2239.499 E(IMPR)=56.112 E(VDW )=1601.437 E(ELEC)=-22739.354 | | E(HARM)=0.000 E(CDIH)=2.929 E(NCS )=0.000 E(NOE )=34.515 | | 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= 98 ------ stepsize= 0.0001 ----------------------- | Etotal =-18009.310 grad(E)=0.761 E(BOND)=571.773 E(ANGL)=224.124 | | E(DIHE)=2239.441 E(IMPR)=56.290 E(VDW )=1602.251 E(ELEC)=-22740.657 | | E(HARM)=0.000 E(CDIH)=2.932 E(NCS )=0.000 E(NOE )=34.538 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 99 ------ stepsize= 0.0003 ----------------------- | Etotal =-18010.142 grad(E)=0.846 E(BOND)=571.632 E(ANGL)=224.333 | | E(DIHE)=2239.547 E(IMPR)=56.391 E(VDW )=1604.525 E(ELEC)=-22744.093 | | E(HARM)=0.000 E(CDIH)=2.906 E(NCS )=0.000 E(NOE )=34.616 | | 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= 100 ------ stepsize= -0.0001 ----------------------- | Etotal =-18010.193 grad(E)=0.669 E(BOND)=571.616 E(ANGL)=224.262 | | E(DIHE)=2239.525 E(IMPR)=56.242 E(VDW )=1604.081 E(ELEC)=-22743.430 | | E(HARM)=0.000 E(CDIH)=2.911 E(NCS )=0.000 E(NOE )=34.601 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 101 ------ stepsize= 0.0002 ----------------------- | Etotal =-18011.108 grad(E)=0.471 E(BOND)=571.002 E(ANGL)=224.191 | | E(DIHE)=2239.619 E(IMPR)=56.095 E(VDW )=1605.541 E(ELEC)=-22745.089 | | E(HARM)=0.000 E(CDIH)=2.864 E(NCS )=0.000 E(NOE )=34.669 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 102 ------ stepsize= 0.0001 ----------------------- | Etotal =-18011.219 grad(E)=0.619 E(BOND)=570.800 E(ANGL)=224.216 | | E(DIHE)=2239.672 E(IMPR)=56.180 E(VDW )=1606.266 E(ELEC)=-22745.900 | | E(HARM)=0.000 E(CDIH)=2.844 E(NCS )=0.000 E(NOE )=34.704 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 103 ------ stepsize= 0.0003 ----------------------- | Etotal =-18012.105 grad(E)=0.683 E(BOND)=570.217 E(ANGL)=223.974 | | E(DIHE)=2239.586 E(IMPR)=56.246 E(VDW )=1608.208 E(ELEC)=-22748.004 | | E(HARM)=0.000 E(CDIH)=2.854 E(NCS )=0.000 E(NOE )=34.813 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 104 ------ stepsize= 0.0000 ----------------------- | Etotal =-18012.105 grad(E)=0.688 E(BOND)=570.214 E(ANGL)=223.973 | | E(DIHE)=2239.586 E(IMPR)=56.250 E(VDW )=1608.224 E(ELEC)=-22748.020 | | E(HARM)=0.000 E(CDIH)=2.855 E(NCS )=0.000 E(NOE )=34.814 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 105 ------ stepsize= 0.0003 ----------------------- | Etotal =-18012.728 grad(E)=0.949 E(BOND)=570.271 E(ANGL)=223.830 | | E(DIHE)=2239.454 E(IMPR)=56.427 E(VDW )=1610.308 E(ELEC)=-22750.841 | | E(HARM)=0.000 E(CDIH)=2.897 E(NCS )=0.000 E(NOE )=34.926 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 106 ------ stepsize= -0.0001 ----------------------- | Etotal =-18012.788 grad(E)=0.718 E(BOND)=570.221 E(ANGL)=223.840 | | E(DIHE)=2239.483 E(IMPR)=56.251 E(VDW )=1609.828 E(ELEC)=-22750.197 | | E(HARM)=0.000 E(CDIH)=2.886 E(NCS )=0.000 E(NOE )=34.900 | | 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= 107 ------ stepsize= 0.0002 ----------------------- | Etotal =-18013.663 grad(E)=0.482 E(BOND)=570.543 E(ANGL)=223.610 | | E(DIHE)=2239.396 E(IMPR)=56.048 E(VDW )=1611.526 E(ELEC)=-22752.660 | | E(HARM)=0.000 E(CDIH)=2.898 E(NCS )=0.000 E(NOE )=34.977 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 108 ------ stepsize= 0.0001 ----------------------- | Etotal =-18013.737 grad(E)=0.610 E(BOND)=570.741 E(ANGL)=223.568 | | E(DIHE)=2239.367 E(IMPR)=56.101 E(VDW )=1612.194 E(ELEC)=-22753.619 | | E(HARM)=0.000 E(CDIH)=2.903 E(NCS )=0.000 E(NOE )=35.008 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 109 ------ stepsize= 0.0003 ----------------------- | Etotal =-18014.646 grad(E)=0.525 E(BOND)=571.226 E(ANGL)=223.320 | | E(DIHE)=2239.356 E(IMPR)=55.998 E(VDW )=1613.971 E(ELEC)=-22756.482 | | E(HARM)=0.000 E(CDIH)=2.858 E(NCS )=0.000 E(NOE )=35.104 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= 0.0001 ----------------------- | Etotal =-18014.775 grad(E)=0.736 E(BOND)=571.605 E(ANGL)=223.255 | | E(DIHE)=2239.354 E(IMPR)=56.101 E(VDW )=1614.949 E(ELEC)=-22758.037 | | E(HARM)=0.000 E(CDIH)=2.840 E(NCS )=0.000 E(NOE )=35.158 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 111 ------ stepsize= 0.0003 ----------------------- | Etotal =-18015.086 grad(E)=1.299 E(BOND)=572.462 E(ANGL)=222.724 | | E(DIHE)=2239.466 E(IMPR)=56.572 E(VDW )=1617.595 E(ELEC)=-22762.065 | | E(HARM)=0.000 E(CDIH)=2.836 E(NCS )=0.000 E(NOE )=35.323 | | 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= 112 ------ stepsize= -0.0001 ----------------------- | Etotal =-18015.386 grad(E)=0.701 E(BOND)=572.051 E(ANGL)=222.907 | | E(DIHE)=2239.419 E(IMPR)=56.057 E(VDW )=1616.499 E(ELEC)=-22760.409 | | E(HARM)=0.000 E(CDIH)=2.836 E(NCS )=0.000 E(NOE )=35.254 | | 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= 113 ------ stepsize= 0.0002 ----------------------- | Etotal =-18016.184 grad(E)=0.441 E(BOND)=572.296 E(ANGL)=222.519 | | E(DIHE)=2239.455 E(IMPR)=55.879 E(VDW )=1617.843 E(ELEC)=-22762.383 | | E(HARM)=0.000 E(CDIH)=2.863 E(NCS )=0.000 E(NOE )=35.344 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 114 ------ stepsize= 0.0001 ----------------------- | Etotal =-18016.397 grad(E)=0.548 E(BOND)=572.661 E(ANGL)=222.299 | | E(DIHE)=2239.491 E(IMPR)=55.894 E(VDW )=1618.997 E(ELEC)=-22764.054 | | E(HARM)=0.000 E(CDIH)=2.892 E(NCS )=0.000 E(NOE )=35.423 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 115 ------ stepsize= 0.0003 ----------------------- | Etotal =-18017.166 grad(E)=0.548 E(BOND)=572.806 E(ANGL)=222.218 | | E(DIHE)=2239.399 E(IMPR)=55.896 E(VDW )=1620.507 E(ELEC)=-22766.324 | | E(HARM)=0.000 E(CDIH)=2.860 E(NCS )=0.000 E(NOE )=35.471 | | 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= 116 ------ stepsize= 0.0001 ----------------------- | Etotal =-18017.213 grad(E)=0.698 E(BOND)=572.908 E(ANGL)=222.227 | | E(DIHE)=2239.371 E(IMPR)=55.992 E(VDW )=1620.985 E(ELEC)=-22767.033 | | E(HARM)=0.000 E(CDIH)=2.851 E(NCS )=0.000 E(NOE )=35.487 | | 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= 117 ------ stepsize= 0.0002 ----------------------- | Etotal =-18017.933 grad(E)=0.661 E(BOND)=573.299 E(ANGL)=222.397 | | E(DIHE)=2239.480 E(IMPR)=55.718 E(VDW )=1622.915 E(ELEC)=-22770.067 | | E(HARM)=0.000 E(CDIH)=2.796 E(NCS )=0.000 E(NOE )=35.528 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 118 ------ stepsize= 0.0000 ----------------------- | Etotal =-18017.943 grad(E)=0.588 E(BOND)=573.241 E(ANGL)=222.368 | | E(DIHE)=2239.468 E(IMPR)=55.694 E(VDW )=1622.713 E(ELEC)=-22769.752 | | E(HARM)=0.000 E(CDIH)=2.802 E(NCS )=0.000 E(NOE )=35.523 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 119 ------ stepsize= 0.0002 ----------------------- | Etotal =-18018.723 grad(E)=0.428 E(BOND)=573.222 E(ANGL)=222.294 | | E(DIHE)=2239.532 E(IMPR)=55.692 E(VDW )=1623.824 E(ELEC)=-22771.614 | | E(HARM)=0.000 E(CDIH)=2.785 E(NCS )=0.000 E(NOE )=35.542 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= 0.0002 ----------------------- | Etotal =-18018.978 grad(E)=0.618 E(BOND)=573.398 E(ANGL)=222.344 | | E(DIHE)=2239.604 E(IMPR)=55.851 E(VDW )=1624.934 E(ELEC)=-22773.444 | | E(HARM)=0.000 E(CDIH)=2.773 E(NCS )=0.000 E(NOE )=35.563 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 121 ------ stepsize= 0.0004 ----------------------- | Etotal =-18019.468 grad(E)=1.084 E(BOND)=573.104 E(ANGL)=222.405 | | E(DIHE)=2239.487 E(IMPR)=56.489 E(VDW )=1627.052 E(ELEC)=-22776.356 | | E(HARM)=0.000 E(CDIH)=2.773 E(NCS )=0.000 E(NOE )=35.580 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 122 ------ stepsize= -0.0001 ----------------------- | Etotal =-18019.656 grad(E)=0.680 E(BOND)=573.138 E(ANGL)=222.339 | | E(DIHE)=2239.522 E(IMPR)=56.041 E(VDW )=1626.316 E(ELEC)=-22775.357 | | E(HARM)=0.000 E(CDIH)=2.772 E(NCS )=0.000 E(NOE )=35.573 | | 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= 123 ------ stepsize= 0.0002 ----------------------- | Etotal =-18020.291 grad(E)=0.646 E(BOND)=572.739 E(ANGL)=222.404 | | E(DIHE)=2239.469 E(IMPR)=56.072 E(VDW )=1627.688 E(ELEC)=-22776.992 | | E(HARM)=0.000 E(CDIH)=2.770 E(NCS )=0.000 E(NOE )=35.559 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 124 ------ stepsize= 0.0000 ----------------------- | Etotal =-18020.293 grad(E)=0.606 E(BOND)=572.753 E(ANGL)=222.394 | | E(DIHE)=2239.472 E(IMPR)=56.046 E(VDW )=1627.605 E(ELEC)=-22776.894 | | E(HARM)=0.000 E(CDIH)=2.770 E(NCS )=0.000 E(NOE )=35.559 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0002 ----------------------- | Etotal =-18020.942 grad(E)=0.432 E(BOND)=572.520 E(ANGL)=222.492 | | E(DIHE)=2239.440 E(IMPR)=55.879 E(VDW )=1628.625 E(ELEC)=-22778.178 | | E(HARM)=0.000 E(CDIH)=2.763 E(NCS )=0.000 E(NOE )=35.517 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 126 ------ stepsize= 0.0001 ----------------------- | Etotal =-18020.999 grad(E)=0.552 E(BOND)=572.481 E(ANGL)=222.561 | | E(DIHE)=2239.431 E(IMPR)=55.918 E(VDW )=1629.033 E(ELEC)=-22778.684 | | E(HARM)=0.000 E(CDIH)=2.760 E(NCS )=0.000 E(NOE )=35.501 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 127 ------ stepsize= 0.0003 ----------------------- | Etotal =-18021.591 grad(E)=0.688 E(BOND)=572.551 E(ANGL)=222.751 | | E(DIHE)=2239.345 E(IMPR)=55.929 E(VDW )=1630.156 E(ELEC)=-22780.498 | | E(HARM)=0.000 E(CDIH)=2.746 E(NCS )=0.000 E(NOE )=35.430 | | 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= 128 ------ stepsize= 0.0000 ----------------------- | Etotal =-18021.591 grad(E)=0.708 E(BOND)=572.557 E(ANGL)=222.760 | | E(DIHE)=2239.342 E(IMPR)=55.939 E(VDW )=1630.191 E(ELEC)=-22780.554 | | E(HARM)=0.000 E(CDIH)=2.745 E(NCS )=0.000 E(NOE )=35.427 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 129 ------ stepsize= 0.0002 ----------------------- | Etotal =-18022.211 grad(E)=0.513 E(BOND)=572.780 E(ANGL)=222.908 | | E(DIHE)=2239.272 E(IMPR)=55.771 E(VDW )=1631.296 E(ELEC)=-22782.300 | | E(HARM)=0.000 E(CDIH)=2.719 E(NCS )=0.000 E(NOE )=35.344 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= 0.0000 ----------------------- | Etotal =-18022.212 grad(E)=0.536 E(BOND)=572.796 E(ANGL)=222.918 | | E(DIHE)=2239.269 E(IMPR)=55.780 E(VDW )=1631.348 E(ELEC)=-22782.382 | | E(HARM)=0.000 E(CDIH)=2.718 E(NCS )=0.000 E(NOE )=35.340 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 131 ------ stepsize= 0.0002 ----------------------- | Etotal =-18022.765 grad(E)=0.386 E(BOND)=572.801 E(ANGL)=222.924 | | E(DIHE)=2239.190 E(IMPR)=55.727 E(VDW )=1631.968 E(ELEC)=-22783.358 | | E(HARM)=0.000 E(CDIH)=2.691 E(NCS )=0.000 E(NOE )=35.290 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 132 ------ stepsize= 0.0003 ----------------------- | Etotal =-18023.082 grad(E)=0.512 E(BOND)=573.015 E(ANGL)=223.077 | | E(DIHE)=2239.076 E(IMPR)=55.782 E(VDW )=1632.926 E(ELEC)=-22784.834 | | E(HARM)=0.000 E(CDIH)=2.659 E(NCS )=0.000 E(NOE )=35.217 | | 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= 133 ------ stepsize= 0.0004 ----------------------- | Etotal =-18023.811 grad(E)=0.628 E(BOND)=573.409 E(ANGL)=222.924 | | E(DIHE)=2238.918 E(IMPR)=56.082 E(VDW )=1634.327 E(ELEC)=-22787.292 | | E(HARM)=0.000 E(CDIH)=2.700 E(NCS )=0.000 E(NOE )=35.121 | | 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= 134 ------ stepsize= 0.0000 ----------------------- | Etotal =-18023.817 grad(E)=0.578 E(BOND)=573.358 E(ANGL)=222.925 | | E(DIHE)=2238.930 E(IMPR)=56.031 E(VDW )=1634.216 E(ELEC)=-22787.100 | | E(HARM)=0.000 E(CDIH)=2.696 E(NCS )=0.000 E(NOE )=35.128 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 135 ------ stepsize= 0.0003 ----------------------- | Etotal =-18024.207 grad(E)=0.906 E(BOND)=574.010 E(ANGL)=222.933 | | E(DIHE)=2238.902 E(IMPR)=56.298 E(VDW )=1635.564 E(ELEC)=-22789.730 | | E(HARM)=0.000 E(CDIH)=2.765 E(NCS )=0.000 E(NOE )=35.050 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 136 ------ stepsize= -0.0001 ----------------------- | Etotal =-18024.317 grad(E)=0.590 E(BOND)=573.759 E(ANGL)=222.900 | | E(DIHE)=2238.910 E(IMPR)=56.061 E(VDW )=1635.130 E(ELEC)=-22788.893 | | E(HARM)=0.000 E(CDIH)=2.742 E(NCS )=0.000 E(NOE )=35.074 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 137 ------ stepsize= 0.0002 ----------------------- | Etotal =-18024.864 grad(E)=0.481 E(BOND)=574.197 E(ANGL)=222.984 | | E(DIHE)=2238.965 E(IMPR)=56.046 E(VDW )=1636.076 E(ELEC)=-22790.942 | | E(HARM)=0.000 E(CDIH)=2.787 E(NCS )=0.000 E(NOE )=35.024 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 138 ------ stepsize= 0.0000 ----------------------- | Etotal =-18024.868 grad(E)=0.525 E(BOND)=574.253 E(ANGL)=223.000 | | E(DIHE)=2238.971 E(IMPR)=56.074 E(VDW )=1636.174 E(ELEC)=-22791.150 | | E(HARM)=0.000 E(CDIH)=2.792 E(NCS )=0.000 E(NOE )=35.019 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0002 ----------------------- | Etotal =-18025.432 grad(E)=0.426 E(BOND)=574.390 E(ANGL)=223.061 | | E(DIHE)=2238.938 E(IMPR)=56.034 E(VDW )=1637.019 E(ELEC)=-22792.673 | | E(HARM)=0.000 E(CDIH)=2.817 E(NCS )=0.000 E(NOE )=34.981 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= 0.0001 ----------------------- | Etotal =-18025.481 grad(E)=0.554 E(BOND)=574.495 E(ANGL)=223.117 | | E(DIHE)=2238.926 E(IMPR)=56.101 E(VDW )=1637.356 E(ELEC)=-22793.272 | | E(HARM)=0.000 E(CDIH)=2.829 E(NCS )=0.000 E(NOE )=34.967 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 141 ------ stepsize= 0.0003 ----------------------- | Etotal =-18025.907 grad(E)=0.745 E(BOND)=574.383 E(ANGL)=223.090 | | E(DIHE)=2238.892 E(IMPR)=56.212 E(VDW )=1638.475 E(ELEC)=-22794.739 | | E(HARM)=0.000 E(CDIH)=2.849 E(NCS )=0.000 E(NOE )=34.931 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 142 ------ stepsize= -0.0001 ----------------------- | Etotal =-18025.951 grad(E)=0.557 E(BOND)=574.383 E(ANGL)=223.079 | | E(DIHE)=2238.900 E(IMPR)=56.092 E(VDW )=1638.212 E(ELEC)=-22794.398 | | E(HARM)=0.000 E(CDIH)=2.843 E(NCS )=0.000 E(NOE )=34.939 | | 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= 143 ------ stepsize= 0.0002 ----------------------- | Etotal =-18026.508 grad(E)=0.470 E(BOND)=574.104 E(ANGL)=222.978 | | E(DIHE)=2238.948 E(IMPR)=55.992 E(VDW )=1639.017 E(ELEC)=-22795.334 | | E(HARM)=0.000 E(CDIH)=2.851 E(NCS )=0.000 E(NOE )=34.935 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 144 ------ stepsize= 0.0001 ----------------------- | Etotal =-18026.530 grad(E)=0.565 E(BOND)=574.070 E(ANGL)=222.975 | | E(DIHE)=2238.961 E(IMPR)=56.021 E(VDW )=1639.217 E(ELEC)=-22795.562 | | E(HARM)=0.000 E(CDIH)=2.854 E(NCS )=0.000 E(NOE )=34.935 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 145 ------ stepsize= 0.0002 ----------------------- | Etotal =-18026.863 grad(E)=0.823 E(BOND)=573.828 E(ANGL)=222.888 | | E(DIHE)=2239.057 E(IMPR)=56.156 E(VDW )=1640.182 E(ELEC)=-22796.780 | | E(HARM)=0.000 E(CDIH)=2.851 E(NCS )=0.000 E(NOE )=34.956 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 146 ------ stepsize= -0.0001 ----------------------- | Etotal =-18026.937 grad(E)=0.553 E(BOND)=573.874 E(ANGL)=222.895 | | E(DIHE)=2239.028 E(IMPR)=55.993 E(VDW )=1639.892 E(ELEC)=-22796.418 | | E(HARM)=0.000 E(CDIH)=2.851 E(NCS )=0.000 E(NOE )=34.949 | | 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= 147 ------ stepsize= 0.0002 ----------------------- | Etotal =-18027.453 grad(E)=0.356 E(BOND)=573.792 E(ANGL)=222.949 | | E(DIHE)=2239.036 E(IMPR)=55.872 E(VDW )=1640.541 E(ELEC)=-22797.477 | | E(HARM)=0.000 E(CDIH)=2.857 E(NCS )=0.000 E(NOE )=34.979 | | 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= 148 ------ stepsize= 0.0001 ----------------------- | Etotal =-18027.535 grad(E)=0.447 E(BOND)=573.821 E(ANGL)=223.030 | | E(DIHE)=2239.043 E(IMPR)=55.881 E(VDW )=1640.928 E(ELEC)=-22798.098 | | E(HARM)=0.000 E(CDIH)=2.864 E(NCS )=0.000 E(NOE )=34.997 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 149 ------ stepsize= 0.0003 ----------------------- | Etotal =-18028.095 grad(E)=0.328 E(BOND)=573.722 E(ANGL)=223.040 | | E(DIHE)=2238.970 E(IMPR)=55.764 E(VDW )=1641.625 E(ELEC)=-22799.131 | | E(HARM)=0.000 E(CDIH)=2.894 E(NCS )=0.000 E(NOE )=35.021 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0002 ----------------------- | Etotal =-18028.213 grad(E)=0.453 E(BOND)=573.775 E(ANGL)=223.113 | | E(DIHE)=2238.921 E(IMPR)=55.751 E(VDW )=1642.133 E(ELEC)=-22799.870 | | E(HARM)=0.000 E(CDIH)=2.925 E(NCS )=0.000 E(NOE )=35.040 | | 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= 151 ------ stepsize= 0.0005 ----------------------- | Etotal =-18028.746 grad(E)=0.637 E(BOND)=573.552 E(ANGL)=223.201 | | E(DIHE)=2238.930 E(IMPR)=55.664 E(VDW )=1643.256 E(ELEC)=-22801.383 | | E(HARM)=0.000 E(CDIH)=2.921 E(NCS )=0.000 E(NOE )=35.111 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 152 ------ stepsize= -0.0001 ----------------------- | Etotal =-18028.772 grad(E)=0.521 E(BOND)=573.556 E(ANGL)=223.161 | | E(DIHE)=2238.928 E(IMPR)=55.628 E(VDW )=1643.055 E(ELEC)=-22801.116 | | E(HARM)=0.000 E(CDIH)=2.919 E(NCS )=0.000 E(NOE )=35.098 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 153 ------ stepsize= 0.0003 ----------------------- | Etotal =-18029.065 grad(E)=0.800 E(BOND)=573.632 E(ANGL)=223.184 | | E(DIHE)=2238.860 E(IMPR)=55.769 E(VDW )=1643.962 E(ELEC)=-22802.563 | | E(HARM)=0.000 E(CDIH)=2.920 E(NCS )=0.000 E(NOE )=35.170 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 154 ------ stepsize= -0.0001 ----------------------- | Etotal =-18029.151 grad(E)=0.519 E(BOND)=573.576 E(ANGL)=223.156 | | E(DIHE)=2238.881 E(IMPR)=55.601 E(VDW )=1643.667 E(ELEC)=-22802.098 | | E(HARM)=0.000 E(CDIH)=2.919 E(NCS )=0.000 E(NOE )=35.146 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 155 ------ stepsize= 0.0002 ----------------------- | Etotal =-18029.578 grad(E)=0.439 E(BOND)=573.853 E(ANGL)=223.144 | | E(DIHE)=2238.855 E(IMPR)=55.544 E(VDW )=1644.276 E(ELEC)=-22803.374 | | E(HARM)=0.000 E(CDIH)=2.924 E(NCS )=0.000 E(NOE )=35.200 | | 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= 156 ------ stepsize= 0.0000 ----------------------- | Etotal =-18029.591 grad(E)=0.514 E(BOND)=573.930 E(ANGL)=223.153 | | E(DIHE)=2238.850 E(IMPR)=55.573 E(VDW )=1644.404 E(ELEC)=-22803.639 | | E(HARM)=0.000 E(CDIH)=2.926 E(NCS )=0.000 E(NOE )=35.211 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 157 ------ stepsize= 0.0002 ----------------------- | Etotal =-18029.978 grad(E)=0.569 E(BOND)=574.423 E(ANGL)=223.087 | | E(DIHE)=2238.871 E(IMPR)=55.593 E(VDW )=1645.121 E(ELEC)=-22805.259 | | E(HARM)=0.000 E(CDIH)=2.928 E(NCS )=0.000 E(NOE )=35.258 | | 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= 158 ------ stepsize= 0.0000 ----------------------- | Etotal =-18029.984 grad(E)=0.505 E(BOND)=574.359 E(ANGL)=223.088 | | E(DIHE)=2238.868 E(IMPR)=55.560 E(VDW )=1645.042 E(ELEC)=-22805.083 | | E(HARM)=0.000 E(CDIH)=2.928 E(NCS )=0.000 E(NOE )=35.253 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 159 ------ stepsize= 0.0002 ----------------------- | Etotal =-18030.422 grad(E)=0.403 E(BOND)=574.677 E(ANGL)=223.030 | | E(DIHE)=2238.809 E(IMPR)=55.616 E(VDW )=1645.655 E(ELEC)=-22806.403 | | E(HARM)=0.000 E(CDIH)=2.917 E(NCS )=0.000 E(NOE )=35.276 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= 0.0000 ----------------------- | Etotal =-18030.438 grad(E)=0.476 E(BOND)=574.772 E(ANGL)=223.031 | | E(DIHE)=2238.796 E(IMPR)=55.674 E(VDW )=1645.797 E(ELEC)=-22806.706 | | E(HARM)=0.000 E(CDIH)=2.916 E(NCS )=0.000 E(NOE )=35.282 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 161 ------ stepsize= 0.0003 ----------------------- | Etotal =-18030.888 grad(E)=0.460 E(BOND)=574.827 E(ANGL)=222.848 | | E(DIHE)=2238.800 E(IMPR)=55.675 E(VDW )=1646.451 E(ELEC)=-22807.707 | | E(HARM)=0.000 E(CDIH)=2.931 E(NCS )=0.000 E(NOE )=35.288 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 162 ------ stepsize= 0.0000 ----------------------- | Etotal =-18030.892 grad(E)=0.506 E(BOND)=574.844 E(ANGL)=222.835 | | E(DIHE)=2238.801 E(IMPR)=55.700 E(VDW )=1646.523 E(ELEC)=-22807.817 | | E(HARM)=0.000 E(CDIH)=2.933 E(NCS )=0.000 E(NOE )=35.289 | | 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= 163 ------ stepsize= 0.0003 ----------------------- | Etotal =-18031.181 grad(E)=0.678 E(BOND)=574.865 E(ANGL)=222.685 | | E(DIHE)=2238.823 E(IMPR)=55.788 E(VDW )=1647.226 E(ELEC)=-22808.828 | | E(HARM)=0.000 E(CDIH)=2.966 E(NCS )=0.000 E(NOE )=35.293 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 164 ------ stepsize= -0.0001 ----------------------- | Etotal =-18031.225 grad(E)=0.486 E(BOND)=574.836 E(ANGL)=222.710 | | E(DIHE)=2238.817 E(IMPR)=55.686 E(VDW )=1647.037 E(ELEC)=-22808.559 | | E(HARM)=0.000 E(CDIH)=2.956 E(NCS )=0.000 E(NOE )=35.292 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 165 ------ stepsize= 0.0002 ----------------------- | Etotal =-18031.638 grad(E)=0.326 E(BOND)=574.791 E(ANGL)=222.671 | | E(DIHE)=2238.811 E(IMPR)=55.634 E(VDW )=1647.463 E(ELEC)=-22809.259 | | E(HARM)=0.000 E(CDIH)=2.963 E(NCS )=0.000 E(NOE )=35.287 | | 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= 166 ------ stepsize= 0.0001 ----------------------- | Etotal =-18031.679 grad(E)=0.411 E(BOND)=574.813 E(ANGL)=222.679 | | E(DIHE)=2238.810 E(IMPR)=55.674 E(VDW )=1647.648 E(ELEC)=-22809.557 | | E(HARM)=0.000 E(CDIH)=2.967 E(NCS )=0.000 E(NOE )=35.286 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 167 ------ stepsize= 0.0003 ----------------------- | Etotal =-18032.098 grad(E)=0.310 E(BOND)=574.727 E(ANGL)=222.744 | | E(DIHE)=2238.878 E(IMPR)=55.680 E(VDW )=1648.013 E(ELEC)=-22810.333 | | E(HARM)=0.000 E(CDIH)=2.923 E(NCS )=0.000 E(NOE )=35.269 | | 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= 168 ------ stepsize= 0.0002 ----------------------- | Etotal =-18032.161 grad(E)=0.410 E(BOND)=574.747 E(ANGL)=222.820 | | E(DIHE)=2238.918 E(IMPR)=55.737 E(VDW )=1648.224 E(ELEC)=-22810.770 | | E(HARM)=0.000 E(CDIH)=2.903 E(NCS )=0.000 E(NOE )=35.260 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 169 ------ stepsize= 0.0004 ----------------------- | Etotal =-18032.537 grad(E)=0.624 E(BOND)=574.333 E(ANGL)=222.629 | | E(DIHE)=2239.093 E(IMPR)=55.733 E(VDW )=1648.846 E(ELEC)=-22811.348 | | E(HARM)=0.000 E(CDIH)=2.932 E(NCS )=0.000 E(NOE )=35.245 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 170 ------ stepsize= -0.0001 ----------------------- | Etotal =-18032.557 grad(E)=0.509 E(BOND)=574.384 E(ANGL)=222.648 | | E(DIHE)=2239.061 E(IMPR)=55.690 E(VDW )=1648.732 E(ELEC)=-22811.245 | | E(HARM)=0.000 E(CDIH)=2.926 E(NCS )=0.000 E(NOE )=35.247 | | 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= 171 ------ stepsize= 0.0002 ----------------------- | Etotal =-18032.830 grad(E)=0.590 E(BOND)=574.081 E(ANGL)=222.458 | | E(DIHE)=2239.115 E(IMPR)=55.657 E(VDW )=1649.272 E(ELEC)=-22811.613 | | E(HARM)=0.000 E(CDIH)=2.960 E(NCS )=0.000 E(NOE )=35.240 | | 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= 172 ------ stepsize= -0.0001 ----------------------- | Etotal =-18032.859 grad(E)=0.440 E(BOND)=574.135 E(ANGL)=222.491 | | E(DIHE)=2239.102 E(IMPR)=55.604 E(VDW )=1649.144 E(ELEC)=-22811.527 | | E(HARM)=0.000 E(CDIH)=2.951 E(NCS )=0.000 E(NOE )=35.242 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 173 ------ stepsize= 0.0002 ----------------------- | Etotal =-18033.176 grad(E)=0.325 E(BOND)=574.007 E(ANGL)=222.420 | | E(DIHE)=2239.085 E(IMPR)=55.553 E(VDW )=1649.429 E(ELEC)=-22811.840 | | E(HARM)=0.000 E(CDIH)=2.939 E(NCS )=0.000 E(NOE )=35.231 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 174 ------ stepsize= 0.0001 ----------------------- | Etotal =-18033.242 grad(E)=0.445 E(BOND)=573.960 E(ANGL)=222.397 | | E(DIHE)=2239.075 E(IMPR)=55.597 E(VDW )=1649.633 E(ELEC)=-22812.060 | | E(HARM)=0.000 E(CDIH)=2.932 E(NCS )=0.000 E(NOE )=35.224 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0003 ----------------------- | Etotal =-18033.513 grad(E)=0.608 E(BOND)=574.077 E(ANGL)=222.577 | | E(DIHE)=2239.127 E(IMPR)=55.571 E(VDW )=1650.048 E(ELEC)=-22813.000 | | E(HARM)=0.000 E(CDIH)=2.893 E(NCS )=0.000 E(NOE )=35.195 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 176 ------ stepsize= -0.0001 ----------------------- | Etotal =-18033.537 grad(E)=0.471 E(BOND)=574.035 E(ANGL)=222.526 | | E(DIHE)=2239.115 E(IMPR)=55.525 E(VDW )=1649.955 E(ELEC)=-22812.794 | | E(HARM)=0.000 E(CDIH)=2.901 E(NCS )=0.000 E(NOE )=35.201 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 177 ------ stepsize= 0.0002 ----------------------- | Etotal =-18033.879 grad(E)=0.379 E(BOND)=574.149 E(ANGL)=222.611 | | E(DIHE)=2239.147 E(IMPR)=55.503 E(VDW )=1650.200 E(ELEC)=-22813.542 | | E(HARM)=0.000 E(CDIH)=2.887 E(NCS )=0.000 E(NOE )=35.167 | | 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= 178 ------ stepsize= 0.0000 ----------------------- | Etotal =-18033.888 grad(E)=0.440 E(BOND)=574.182 E(ANGL)=222.635 | | E(DIHE)=2239.153 E(IMPR)=55.533 E(VDW )=1650.247 E(ELEC)=-22813.684 | | E(HARM)=0.000 E(CDIH)=2.885 E(NCS )=0.000 E(NOE )=35.161 | | 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= 179 ------ stepsize= 0.0002 ----------------------- | Etotal =-18034.212 grad(E)=0.402 E(BOND)=574.331 E(ANGL)=222.644 | | E(DIHE)=2239.141 E(IMPR)=55.586 E(VDW )=1650.405 E(ELEC)=-22814.357 | | E(HARM)=0.000 E(CDIH)=2.912 E(NCS )=0.000 E(NOE )=35.126 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 180 ------ stepsize= 0.0000 ----------------------- | Etotal =-18034.217 grad(E)=0.450 E(BOND)=574.363 E(ANGL)=222.652 | | E(DIHE)=2239.140 E(IMPR)=55.616 E(VDW )=1650.428 E(ELEC)=-22814.453 | | E(HARM)=0.000 E(CDIH)=2.917 E(NCS )=0.000 E(NOE )=35.121 | | 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= 181 ------ stepsize= 0.0002 ----------------------- | Etotal =-18034.507 grad(E)=0.446 E(BOND)=574.532 E(ANGL)=222.451 | | E(DIHE)=2239.208 E(IMPR)=55.652 E(VDW )=1650.526 E(ELEC)=-22814.900 | | E(HARM)=0.000 E(CDIH)=2.937 E(NCS )=0.000 E(NOE )=35.086 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 182 ------ stepsize= 0.0000 ----------------------- | Etotal =-18034.511 grad(E)=0.398 E(BOND)=574.508 E(ANGL)=222.468 | | E(DIHE)=2239.201 E(IMPR)=55.626 E(VDW )=1650.515 E(ELEC)=-22814.853 | | E(HARM)=0.000 E(CDIH)=2.934 E(NCS )=0.000 E(NOE )=35.090 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 183 ------ stepsize= 0.0002 ----------------------- | Etotal =-18034.831 grad(E)=0.281 E(BOND)=574.614 E(ANGL)=222.335 | | E(DIHE)=2239.196 E(IMPR)=55.669 E(VDW )=1650.522 E(ELEC)=-22815.150 | | E(HARM)=0.000 E(CDIH)=2.911 E(NCS )=0.000 E(NOE )=35.072 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 184 ------ stepsize= 0.0002 ----------------------- | Etotal =-18034.912 grad(E)=0.367 E(BOND)=574.769 E(ANGL)=222.269 | | E(DIHE)=2239.194 E(IMPR)=55.759 E(VDW )=1650.532 E(ELEC)=-22815.392 | | E(HARM)=0.000 E(CDIH)=2.897 E(NCS )=0.000 E(NOE )=35.059 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 185 ------ stepsize= 0.0004 ----------------------- | Etotal =-18035.280 grad(E)=0.396 E(BOND)=575.005 E(ANGL)=222.537 | | E(DIHE)=2239.260 E(IMPR)=55.692 E(VDW )=1650.436 E(ELEC)=-22816.141 | | E(HARM)=0.000 E(CDIH)=2.894 E(NCS )=0.000 E(NOE )=35.036 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 186 ------ stepsize= 0.0000 ----------------------- | Etotal =-18035.282 grad(E)=0.427 E(BOND)=575.036 E(ANGL)=222.568 | | E(DIHE)=2239.266 E(IMPR)=55.696 E(VDW )=1650.429 E(ELEC)=-22816.205 | | E(HARM)=0.000 E(CDIH)=2.895 E(NCS )=0.000 E(NOE )=35.034 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 187 ------ stepsize= 0.0003 ----------------------- | Etotal =-18035.365 grad(E)=0.801 E(BOND)=575.295 E(ANGL)=222.902 | | E(DIHE)=2239.292 E(IMPR)=55.724 E(VDW )=1650.310 E(ELEC)=-22816.845 | | E(HARM)=0.000 E(CDIH)=2.929 E(NCS )=0.000 E(NOE )=35.028 | | 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= 188 ------ stepsize= -0.0001 ----------------------- | Etotal =-18035.491 grad(E)=0.422 E(BOND)=575.158 E(ANGL)=222.740 | | E(DIHE)=2239.280 E(IMPR)=55.593 E(VDW )=1650.360 E(ELEC)=-22816.566 | | E(HARM)=0.000 E(CDIH)=2.913 E(NCS )=0.000 E(NOE )=35.030 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 189 ------ stepsize= 0.0002 ----------------------- | Etotal =-18035.778 grad(E)=0.290 E(BOND)=575.144 E(ANGL)=222.726 | | E(DIHE)=2239.296 E(IMPR)=55.506 E(VDW )=1650.286 E(ELEC)=-22816.700 | | E(HARM)=0.000 E(CDIH)=2.929 E(NCS )=0.000 E(NOE )=35.035 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 190 ------ stepsize= 0.0001 ----------------------- | Etotal =-18035.836 grad(E)=0.375 E(BOND)=575.183 E(ANGL)=222.745 | | E(DIHE)=2239.307 E(IMPR)=55.502 E(VDW )=1650.237 E(ELEC)=-22816.792 | | E(HARM)=0.000 E(CDIH)=2.942 E(NCS )=0.000 E(NOE )=35.038 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 191 ------ stepsize= 0.0003 ----------------------- | Etotal =-18036.085 grad(E)=0.454 E(BOND)=574.937 E(ANGL)=222.639 | | E(DIHE)=2239.330 E(IMPR)=55.513 E(VDW )=1650.163 E(ELEC)=-22816.637 | | E(HARM)=0.000 E(CDIH)=2.919 E(NCS )=0.000 E(NOE )=35.051 | | 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= 192 ------ stepsize= 0.0000 ----------------------- | Etotal =-18036.086 grad(E)=0.440 E(BOND)=574.943 E(ANGL)=222.642 | | E(DIHE)=2239.329 E(IMPR)=55.508 E(VDW )=1650.166 E(ELEC)=-22816.642 | | E(HARM)=0.000 E(CDIH)=2.920 E(NCS )=0.000 E(NOE )=35.050 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 193 ------ stepsize= 0.0002 ----------------------- | Etotal =-18036.339 grad(E)=0.394 E(BOND)=574.672 E(ANGL)=222.530 | | E(DIHE)=2239.320 E(IMPR)=55.530 E(VDW )=1650.121 E(ELEC)=-22816.469 | | E(HARM)=0.000 E(CDIH)=2.897 E(NCS )=0.000 E(NOE )=35.060 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 194 ------ stepsize= 0.0000 ----------------------- | Etotal =-18036.339 grad(E)=0.400 E(BOND)=574.669 E(ANGL)=222.529 | | E(DIHE)=2239.320 E(IMPR)=55.533 E(VDW )=1650.120 E(ELEC)=-22816.467 | | E(HARM)=0.000 E(CDIH)=2.897 E(NCS )=0.000 E(NOE )=35.060 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 195 ------ stepsize= 0.0002 ----------------------- | Etotal =-18036.601 grad(E)=0.288 E(BOND)=574.591 E(ANGL)=222.494 | | E(DIHE)=2239.312 E(IMPR)=55.522 E(VDW )=1650.086 E(ELEC)=-22816.584 | | E(HARM)=0.000 E(CDIH)=2.908 E(NCS )=0.000 E(NOE )=35.072 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 196 ------ stepsize= 0.0001 ----------------------- | Etotal =-18036.641 grad(E)=0.366 E(BOND)=574.578 E(ANGL)=222.494 | | E(DIHE)=2239.308 E(IMPR)=55.567 E(VDW )=1650.068 E(ELEC)=-22816.651 | | E(HARM)=0.000 E(CDIH)=2.915 E(NCS )=0.000 E(NOE )=35.079 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 197 ------ stepsize= 0.0003 ----------------------- | Etotal =-18036.918 grad(E)=0.372 E(BOND)=574.729 E(ANGL)=222.424 | | E(DIHE)=2239.350 E(IMPR)=55.489 E(VDW )=1650.039 E(ELEC)=-22817.000 | | E(HARM)=0.000 E(CDIH)=2.955 E(NCS )=0.000 E(NOE )=35.097 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 198 ------ stepsize= 0.0000 ----------------------- | Etotal =-18036.919 grad(E)=0.396 E(BOND)=574.746 E(ANGL)=222.422 | | E(DIHE)=2239.353 E(IMPR)=55.493 E(VDW )=1650.037 E(ELEC)=-22817.026 | | E(HARM)=0.000 E(CDIH)=2.958 E(NCS )=0.000 E(NOE )=35.098 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 199 ------ stepsize= 0.0003 ----------------------- | Etotal =-18037.144 grad(E)=0.437 E(BOND)=574.949 E(ANGL)=222.388 | | E(DIHE)=2239.306 E(IMPR)=55.502 E(VDW )=1650.002 E(ELEC)=-22817.379 | | E(HARM)=0.000 E(CDIH)=2.965 E(NCS )=0.000 E(NOE )=35.123 | | 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= 200 ------ stepsize= 0.0000 ----------------------- | Etotal =-18037.152 grad(E)=0.368 E(BOND)=574.906 E(ANGL)=222.388 | | E(DIHE)=2239.313 E(IMPR)=55.474 E(VDW )=1650.007 E(ELEC)=-22817.323 | | E(HARM)=0.000 E(CDIH)=2.964 E(NCS )=0.000 E(NOE )=35.119 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> {*==========================================================================*} X-PLOR> {*======================= CHECK RESTRAINT VIOLATIONS =======================*} X-PLOR> {*==========================================================================*} X-PLOR> X-PLOR> print threshold=$accept.noe noe NOEPRI: RMS diff. = 0.025, #(violat.> 0.5)= 0 of 1137 NOEs NOEPRI: RMS diff. class NIL = 0.025, #(viol.> 0.5)= 0 of 1137 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 0.000000E+00 (real) X-PLOR> print threshold=0.5 noe NOEPRI: RMS diff. = 0.025, #(violat.> 0.5)= 0 of 1137 NOEs NOEPRI: RMS diff. class NIL = 0.025, #(viol.> 0.5)= 0 of 1137 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 0.000000E+00 (real) X-PLOR> print threshold=0.4 noe NOEPRI: RMS diff. = 0.025, #(violat.> 0.4)= 0 of 1137 NOEs NOEPRI: RMS diff. class NIL = 0.025, #(viol.> 0.4)= 0 of 1137 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 0.000000E+00 (real) X-PLOR> print threshold=0.3 noe NOEPRI: RMS diff. = 0.025, #(violat.> 0.3)= 0 of 1137 NOEs NOEPRI: RMS diff. class NIL = 0.025, #(viol.> 0.3)= 0 of 1137 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 0.000000E+00 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 4 ========== set-i-atoms 4 VAL HA set-j-atoms 5 HIS HN R= 3.163 NOE= 0.00 (- 0.00/+ 2.96) Delta= -0.203 E(NOE)= 2.057 ========== spectrum 1 restraint 117 ========== set-i-atoms 34 LEU HN set-j-atoms 34 LEU HG R= 4.103 NOE= 0.00 (- 0.00/+ 3.89) Delta= -0.213 E(NOE)= 2.274 ========== spectrum 1 restraint 571 ========== set-i-atoms 53 VAL HN set-j-atoms 55 GLU HN R= 4.424 NOE= 0.00 (- 0.00/+ 4.20) Delta= -0.224 E(NOE)= 2.505 ========== spectrum 1 restraint 587 ========== set-i-atoms 81 LEU HN set-j-atoms 81 LEU HB1 R= 3.302 NOE= 0.00 (- 0.00/+ 3.02) Delta= -0.282 E(NOE)= 3.964 ========== spectrum 1 restraint 931 ========== set-i-atoms 35 LYS HG1 35 LYS HG2 set-j-atoms 53 VAL HB R= 5.484 NOE= 0.00 (- 0.00/+ 5.23) Delta= -0.254 E(NOE)= 3.232 NOEPRI: RMS diff. = 0.025, #(violat.> 0.2)= 5 of 1137 NOEs NOEPRI: RMS diff. class NIL = 0.025, #(viol.> 0.2)= 5 of 1137 NOEs X-PLOR> evaluate ($v_noe_0.2 = $violations) EVALUATE: symbol $V_NOE_0.2 set to 5.00000 (real) X-PLOR> print threshold=0.1 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 4 ========== set-i-atoms 4 VAL HA set-j-atoms 5 HIS HN R= 3.163 NOE= 0.00 (- 0.00/+ 2.96) Delta= -0.203 E(NOE)= 2.057 ========== spectrum 1 restraint 22 ========== set-i-atoms 63 LYS HN set-j-atoms 63 LYS HB1 R= 3.471 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.171 E(NOE)= 1.465 ========== spectrum 1 restraint 29 ========== set-i-atoms 97 THR HN set-j-atoms 97 THR HB R= 3.440 NOE= 0.00 (- 0.00/+ 3.33) Delta= -0.110 E(NOE)= 0.609 ========== spectrum 1 restraint 72 ========== set-i-atoms 65 LEU HN set-j-atoms 65 LEU HB1 R= 3.584 NOE= 0.00 (- 0.00/+ 3.48) Delta= -0.104 E(NOE)= 0.536 ========== spectrum 1 restraint 77 ========== set-i-atoms 47 GLU HN set-j-atoms 47 GLU HA R= 2.836 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.126 E(NOE)= 0.793 ========== spectrum 1 restraint 84 ========== set-i-atoms 90 VAL HA set-j-atoms 91 ILE HB R= 4.089 NOE= 0.00 (- 0.00/+ 3.95) Delta= -0.139 E(NOE)= 0.964 ========== spectrum 1 restraint 101 ========== set-i-atoms 55 GLU HA set-j-atoms 55 GLU HG1 R= 4.187 NOE= 0.00 (- 0.00/+ 4.07) Delta= -0.117 E(NOE)= 0.688 ========== spectrum 1 restraint 117 ========== set-i-atoms 34 LEU HN set-j-atoms 34 LEU HG R= 4.103 NOE= 0.00 (- 0.00/+ 3.89) Delta= -0.213 E(NOE)= 2.274 ========== spectrum 1 restraint 482 ========== set-i-atoms 3 GLU HN set-j-atoms 3 GLU HA R= 2.794 NOE= 0.00 (- 0.00/+ 2.68) Delta= -0.114 E(NOE)= 0.651 ========== spectrum 1 restraint 521 ========== set-i-atoms 19 ASP HN set-j-atoms 19 ASP HB2 R= 3.687 NOE= 0.00 (- 0.00/+ 3.58) Delta= -0.107 E(NOE)= 0.577 ========== spectrum 1 restraint 571 ========== set-i-atoms 53 VAL HN set-j-atoms 55 GLU HN R= 4.424 NOE= 0.00 (- 0.00/+ 4.20) Delta= -0.224 E(NOE)= 2.505 ========== spectrum 1 restraint 585 ========== set-i-atoms 70 THR HN set-j-atoms 70 THR HB R= 3.485 NOE= 0.00 (- 0.00/+ 3.36) Delta= -0.125 E(NOE)= 0.777 ========== spectrum 1 restraint 586 ========== set-i-atoms 8 LEU HN set-j-atoms 8 LEU HB2 R= 3.716 NOE= 0.00 (- 0.00/+ 3.58) Delta= -0.136 E(NOE)= 0.920 ========== spectrum 1 restraint 587 ========== set-i-atoms 81 LEU HN set-j-atoms 81 LEU HB1 R= 3.302 NOE= 0.00 (- 0.00/+ 3.02) Delta= -0.282 E(NOE)= 3.964 ========== spectrum 1 restraint 589 ========== set-i-atoms 82 ALA HN set-j-atoms 82 ALA HA R= 2.818 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.108 E(NOE)= 0.582 ========== spectrum 1 restraint 605 ========== set-i-atoms 26 PRO HB1 set-j-atoms 29 THR HN R= 4.334 NOE= 0.00 (- 0.00/+ 4.23) Delta= -0.104 E(NOE)= 0.536 ========== spectrum 1 restraint 616 ========== set-i-atoms 8 LEU HN set-j-atoms 26 PRO HA R= 3.307 NOE= 0.00 (- 0.00/+ 3.17) Delta= -0.137 E(NOE)= 0.932 ========== spectrum 1 restraint 619 ========== set-i-atoms 41 GLU HN set-j-atoms 41 GLU HB1 R= 3.443 NOE= 0.00 (- 0.00/+ 3.33) Delta= -0.113 E(NOE)= 0.642 ========== spectrum 1 restraint 649 ========== set-i-atoms 42 TRP HE1 set-j-atoms 49 GLY HN R= 5.135 NOE= 0.00 (- 0.00/+ 5.00) Delta= -0.135 E(NOE)= 0.907 ========== spectrum 1 restraint 714 ========== set-i-atoms 10 ILE HB set-j-atoms 25 PHE HZ R= 3.600 NOE= 0.00 (- 0.00/+ 3.44) Delta= -0.160 E(NOE)= 1.277 ========== spectrum 1 restraint 722 ========== set-i-atoms 14 LEU HG set-j-atoms 42 TRP HH2 R= 4.152 NOE= 0.00 (- 0.00/+ 4.02) Delta= -0.132 E(NOE)= 0.868 ========== spectrum 1 restraint 931 ========== set-i-atoms 35 LYS HG1 35 LYS HG2 set-j-atoms 53 VAL HB R= 5.484 NOE= 0.00 (- 0.00/+ 5.23) Delta= -0.254 E(NOE)= 3.232 NOEPRI: RMS diff. = 0.025, #(violat.> 0.1)= 22 of 1137 NOEs NOEPRI: RMS diff. class NIL = 0.025, #(viol.> 0.1)= 22 of 1137 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 22.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.248544E-01 (real) X-PLOR> X-PLOR> print threshold=$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= 0.631 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.631486 (real) X-PLOR> evaluate ($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 $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 4 C | 5 N ) 1.273 1.329 -0.056 0.770 250.000 ( 81 N | 81 CA ) 1.402 1.458 -0.056 0.773 250.000 ( 82 N | 82 CA ) 1.407 1.458 -0.051 0.639 250.000 ( 91 N | 91 CA ) 1.408 1.458 -0.050 0.632 250.000 ( 90 C | 91 N ) 1.275 1.329 -0.054 0.735 250.000 ( 93 N | 93 CA ) 1.406 1.458 -0.052 0.676 250.000 ( 97 N | 97 CA ) 1.394 1.458 -0.064 1.017 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 7 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.189453E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 7.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 4 C | 5 N | 5 HN ) 113.321 119.249 -5.928 0.535 50.000 ( 14 HG | 14 CG | 14 CD1 ) 102.080 108.128 -6.048 0.557 50.000 ( 23 CE | 23 NZ | 23 HZ2 ) 116.267 109.469 6.798 0.704 50.000 ( 34 HN | 34 N | 34 CA ) 113.827 119.237 -5.410 0.446 50.000 ( 34 CB | 34 CG | 34 HG ) 100.675 109.249 -8.574 1.120 50.000 ( 34 HG | 34 CG | 34 CD1 ) 113.330 108.128 5.202 0.412 50.000 ( 52 C | 53 N | 53 CA ) 126.859 121.654 5.204 2.063 250.000 ( 55 N | 55 CA | 55 HA ) 101.786 108.051 -6.264 0.598 50.000 ( 55 HA | 55 CA | 55 C ) 102.870 108.991 -6.121 0.571 50.000 ( 63 HN | 63 N | 63 CA ) 112.954 119.237 -6.282 0.601 50.000 ( 62 C | 63 N | 63 HN ) 124.300 119.249 5.052 0.389 50.000 ( 70 HN | 70 N | 70 CA ) 112.709 119.237 -6.527 0.649 50.000 ( 78 N | 78 CA | 78 HA ) 101.293 108.051 -6.758 0.696 50.000 ( 78 N | 78 CA | 78 CB ) 117.168 111.488 5.680 2.457 250.000 ( 78 HA | 78 CA | 78 C ) 102.682 108.991 -6.309 0.606 50.000 ( 81 HN | 81 N | 81 CA ) 110.344 119.237 -8.892 1.204 50.000 ( 80 C | 81 N | 81 HN ) 126.320 119.249 7.071 0.762 50.000 ( 91 CA | 91 CB | 91 HB ) 102.662 108.278 -5.616 0.480 50.000 ( 101 N | 101 CA | 101 HA ) 102.860 108.051 -5.190 0.410 50.000 ( 101 HA | 101 CA | 101 C ) 103.907 108.991 -5.084 0.394 50.000 ( 101 CB | 101 CA | 101 C ) 115.273 110.109 5.163 2.030 250.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 21 RMS deviation= 1.133 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.13273 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 21.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 10 CA | 10 C | 11 N | 11 CA ) 173.290 180.000 6.710 1.372 100.000 0 ( 25 CA | 25 C | 26 N | 26 CA ) 171.646 180.000 8.354 2.126 100.000 0 ( 34 CA | 34 C | 35 N | 35 CA ) 174.888 180.000 5.112 0.796 100.000 0 ( 35 CA | 35 C | 36 N | 36 CA ) 174.930 180.000 5.070 0.783 100.000 0 ( 46 CA | 46 C | 47 N | 47 CA ) 172.676 180.000 7.324 1.634 100.000 0 ( 55 CA | 55 C | 56 N | 56 CA ) 174.653 180.000 5.347 0.871 100.000 0 ( 82 CA | 82 C | 83 N | 83 CA ) 172.817 180.000 7.183 1.572 100.000 0 ( 83 CA | 83 C | 84 N | 84 CA ) 173.783 180.000 6.217 1.177 100.000 0 ( 85 CA | 85 C | 86 N | 86 CA ) -174.671 180.000 -5.329 0.865 100.000 0 ( 92 CA | 92 C | 93 N | 93 CA ) 173.760 180.000 6.240 1.186 100.000 0 ( 94 CA | 94 C | 95 N | 95 CA ) 172.899 180.000 7.101 1.536 100.000 0 ( 95 CA | 95 C | 96 N | 96 CA ) -174.578 180.000 -5.422 0.896 100.000 0 ( 96 CA | 96 C | 97 N | 97 CA ) 173.906 180.000 6.094 1.131 100.000 0 ( 97 CA | 97 C | 98 N | 98 CA ) -174.579 180.000 -5.421 0.895 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 14 RMS deviation= 1.346 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.34639 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 14.0000 (real) X-PLOR> X-PLOR> if ($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 4862 SELRPN> (not resname TIP* and not resname ANI) SELRPN: 1586 atoms have been selected out of 4862 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 157980 intra-atom interactions --------------- cycle= 1 -------------------------------------------------- | Etotal =-3429.332 grad(E)=2.781 E(BOND)=52.176 E(ANGL)=180.546 | | E(DIHE)=447.863 E(IMPR)=55.474 E(VDW )=-387.556 E(ELEC)=-3815.916 | | E(HARM)=0.000 E(CDIH)=2.964 E(NCS )=0.000 E(NOE )=35.119 | | 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 | ------------------------------------------------------------------------------- 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 4862 ASSFIL: file /u/volkman/at3g01050/valid/168e/refined_input/refined_8.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= 4862 current= 0 HEAP: maximum use= 2331725 current use= 822672 X-PLOR: total CPU time= 895.8100 s X-PLOR: entry time at 22:40:10 3-Feb-04 X-PLOR: exit time at 22:55:06 3-Feb-04