XPLOR-NIH version 2.0.6 C.D. Schwieters, J.J. Kuszewski, based on X-PLOR 3.851 by A.T. Brunger N. Tjandra, and G.M. Clore J. Magn. Res., 160, 66-74 (2003). http://nmr.cit.nih.gov/xplor-nih User: on: linux/intel at: 3-Feb-04 22:43:08 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_3.pdb" ) EVALUATE: symbol $PDB.IN.FILE.1 set to "INPUTCOORDINATES:analyzed_3.pdb" (string) X-PLOR> X-PLOR>{* output coordinate file(s) *} X-PLOR>evaluate ( $pdb.out.file.1 = "OUTPUTCOORDINATES:refined_3.pdb" ) EVALUATE: symbol $PDB.OUT.FILE.1 set to "OUTPUTCOORDINATES:refined_3.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_3.pd" COOR>REMARK Structure ACCEPTED COOR>REMARK E-overall: 3581.26 COOR>REMARK E-NOE_restraints: 25.3246 COOR>REMARK E-CDIH_restraints: 0.916084 COOR>REMARK E-COUP_restraints: 0 COOR>REMARK E-SANI_restraints: 0 COOR>REMARK E-VEAN_restraints: 0 COOR>REMARK RMS-NOE_restraints: 2.110601E-02 COOR>REMARK RMS-CDIH_restraints: 0.351071 COOR>REMARK RMS-COUP_restraints: 0 COOR>REMARK RMS-SANI_restraints: 0 COOR>REMARK RMS-VEAN_restraints: 0 COOR>REMARK NOE Acceptance criterium: 0.5 COOR>REMARK NOE violations > 0.5: 0 COOR>REMARK All NOE viol. (>0.5,0.4,0.3,0.2,0.1A): 0 0 0 3 17 COOR>REMARK CDIH Acceptance criterium: 5 COOR>REMARK CDIH violations > 5: 0 COOR>REMARK COUP Acceptance criterium: 1 COOR>REMARK COUP violations > 1: 0 COOR>REMARK SANI Acceptance criterium: 0 COOR>REMARK SANI violations > 0: 0 COOR>REMARK VEAN Acceptance criterium: 5 COOR>REMARK VEAN violations > 5: 0 COOR>REMARK DATE: 3-Feb-04 22:53:38 created by user: COOR>ATOM 1 HA GLU 1 1.411 0.354 -2.024 1.00 0.00 COOR>ATOM 2 CB GLU 1 3.280 0.937 -1.160 1.00 0.00 X-PLOR> X-PLOR>vector do (refx = x) (all) X-PLOR>vector do (refy = y) (all) X-PLOR>vector do (refz = z) (all) X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*========================= GENERATE THE WATER LAYER =======================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>vector do (segid = "PROT") (segid " ") X-PLOR>@SOLVENT:generate_water.inp X-PLOR>!$Revision: 2.2 $ X-PLOR>!$Date: 2002/07/23 16:19:27 $ X-PLOR>!$RCSfile: generate_water.cns,v $ X-PLOR> X-PLOR>! generate_water.inp X-PLOR>! soaks a protein structure in a layer of water X-PLOR>! can be applied iteratively (using dyncount > 1) X-PLOR>! X-PLOR>! ************************************ X-PLOR>! * Authors and copyright: * X-PLOR>! * Michael Nilges, Jens Linge, EMBL * X-PLOR>! * No warranty implied or expressed * X-PLOR>! * All rights reserved * X-PLOR>! ************************************ X-PLOR>! MODIFIED FOR USE WITH XPLOR-NIH, CHRIS SPRONK X-PLOR> X-PLOR>eval ($boxlength = 18.856) ! length of Brooks' water box X-PLOR>eval ($thickness = 8) ! maxi. initial water-protein distance (heavy atoms) X-PLOR>eval ($pw_dist = 4.0) ! mini. initial water-protein distance (heavy atoms) X-PLOR>eval ($water_diam = 2.4) ! diameter of water molecule X-PLOR>eval ($dyncount = 1) ! iteration number (usually 1) X-PLOR> X-PLOR>eval ($water = "WAT" + encode($dyncount)) X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR>vector show max (x) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 9.969000 X-PLOR>evaluate ($xmax = $result) X-PLOR>vector show min (x) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -42.716000 X-PLOR>evaluate ($xmin = $result) X-PLOR> X-PLOR>vector show max (y) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 22.960000 X-PLOR>evaluate ($ymax = $result) X-PLOR>vector show min (y) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -16.024000 X-PLOR>evaluate ($ymin = $result) X-PLOR> X-PLOR>vector show max (z) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 0.771000 X-PLOR>evaluate ($zmax = $result) X-PLOR>vector show min (z) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -43.517000 X-PLOR>evaluate ($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= 1691(MAXA= 36000) NBOND= 1668(MAXB= 36000) NTHETA= 2960(MAXT= 36000) NGRP= 138(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= 2339(MAXA= 36000) NBOND= 2100(MAXB= 36000) NTHETA= 3176(MAXT= 36000) NGRP= 354(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= 1787(MAXA= 36000) NBOND= 1732(MAXB= 36000) NTHETA= 2992(MAXT= 36000) NGRP= 170(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= 2435(MAXA= 36000) NBOND= 2164(MAXB= 36000) NTHETA= 3208(MAXT= 36000) NGRP= 386(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1787(MAXA= 36000) NBOND= 1732(MAXB= 36000) NTHETA= 2992(MAXT= 36000) NGRP= 170(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= 2435(MAXA= 36000) NBOND= 2164(MAXB= 36000) NTHETA= 3208(MAXT= 36000) NGRP= 386(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1787(MAXA= 36000) NBOND= 1732(MAXB= 36000) NTHETA= 2992(MAXT= 36000) NGRP= 170(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= 2435(MAXA= 36000) NBOND= 2164(MAXB= 36000) NTHETA= 3208(MAXT= 36000) NGRP= 386(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1919(MAXA= 36000) NBOND= 1820(MAXB= 36000) NTHETA= 3036(MAXT= 36000) NGRP= 214(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= 2567(MAXA= 36000) NBOND= 2252(MAXB= 36000) NTHETA= 3252(MAXT= 36000) NGRP= 430(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= 2048(MAXA= 36000) NBOND= 1906(MAXB= 36000) NTHETA= 3079(MAXT= 36000) NGRP= 257(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= 2696(MAXA= 36000) NBOND= 2338(MAXB= 36000) NTHETA= 3295(MAXT= 36000) NGRP= 473(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= 2048(MAXA= 36000) NBOND= 1906(MAXB= 36000) NTHETA= 3079(MAXT= 36000) NGRP= 257(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= 2696(MAXA= 36000) NBOND= 2338(MAXB= 36000) NTHETA= 3295(MAXT= 36000) NGRP= 473(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= 2048(MAXA= 36000) NBOND= 1906(MAXB= 36000) NTHETA= 3079(MAXT= 36000) NGRP= 257(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= 2696(MAXA= 36000) NBOND= 2338(MAXB= 36000) NTHETA= 3295(MAXT= 36000) NGRP= 473(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= 2048(MAXA= 36000) NBOND= 1906(MAXB= 36000) NTHETA= 3079(MAXT= 36000) NGRP= 257(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= 2696(MAXA= 36000) NBOND= 2338(MAXB= 36000) NTHETA= 3295(MAXT= 36000) NGRP= 473(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= 2054(MAXA= 36000) NBOND= 1910(MAXB= 36000) NTHETA= 3081(MAXT= 36000) NGRP= 259(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= 2702(MAXA= 36000) NBOND= 2342(MAXB= 36000) NTHETA= 3297(MAXT= 36000) NGRP= 475(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= 2054(MAXA= 36000) NBOND= 1910(MAXB= 36000) NTHETA= 3081(MAXT= 36000) NGRP= 259(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= 2702(MAXA= 36000) NBOND= 2342(MAXB= 36000) NTHETA= 3297(MAXT= 36000) NGRP= 475(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= 2054(MAXA= 36000) NBOND= 1910(MAXB= 36000) NTHETA= 3081(MAXT= 36000) NGRP= 259(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= 2702(MAXA= 36000) NBOND= 2342(MAXB= 36000) NTHETA= 3297(MAXT= 36000) NGRP= 475(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= 2054(MAXA= 36000) NBOND= 1910(MAXB= 36000) NTHETA= 3081(MAXT= 36000) NGRP= 259(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= 2702(MAXA= 36000) NBOND= 2342(MAXB= 36000) NTHETA= 3297(MAXT= 36000) NGRP= 475(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= 2054(MAXA= 36000) NBOND= 1910(MAXB= 36000) NTHETA= 3081(MAXT= 36000) NGRP= 259(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= 2702(MAXA= 36000) NBOND= 2342(MAXB= 36000) NTHETA= 3297(MAXT= 36000) NGRP= 475(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= 2054(MAXA= 36000) NBOND= 1910(MAXB= 36000) NTHETA= 3081(MAXT= 36000) NGRP= 259(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= 2702(MAXA= 36000) NBOND= 2342(MAXB= 36000) NTHETA= 3297(MAXT= 36000) NGRP= 475(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= 2054(MAXA= 36000) NBOND= 1910(MAXB= 36000) NTHETA= 3081(MAXT= 36000) NGRP= 259(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= 2702(MAXA= 36000) NBOND= 2342(MAXB= 36000) NTHETA= 3297(MAXT= 36000) NGRP= 475(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= 2132(MAXA= 36000) NBOND= 1962(MAXB= 36000) NTHETA= 3107(MAXT= 36000) NGRP= 285(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= 2780(MAXA= 36000) NBOND= 2394(MAXB= 36000) NTHETA= 3323(MAXT= 36000) NGRP= 501(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= 2327(MAXA= 36000) NBOND= 2092(MAXB= 36000) NTHETA= 3172(MAXT= 36000) NGRP= 350(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= 2975(MAXA= 36000) NBOND= 2524(MAXB= 36000) NTHETA= 3388(MAXT= 36000) NGRP= 566(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2327(MAXA= 36000) NBOND= 2092(MAXB= 36000) NTHETA= 3172(MAXT= 36000) NGRP= 350(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= 2975(MAXA= 36000) NBOND= 2524(MAXB= 36000) NTHETA= 3388(MAXT= 36000) NGRP= 566(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2528(MAXA= 36000) NBOND= 2226(MAXB= 36000) NTHETA= 3239(MAXT= 36000) NGRP= 417(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= 3176(MAXA= 36000) NBOND= 2658(MAXB= 36000) NTHETA= 3455(MAXT= 36000) NGRP= 633(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= 2684(MAXA= 36000) NBOND= 2330(MAXB= 36000) NTHETA= 3291(MAXT= 36000) NGRP= 469(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= 3332(MAXA= 36000) NBOND= 2762(MAXB= 36000) NTHETA= 3507(MAXT= 36000) NGRP= 685(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= 2786(MAXA= 36000) NBOND= 2398(MAXB= 36000) NTHETA= 3325(MAXT= 36000) NGRP= 503(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= 3434(MAXA= 36000) NBOND= 2830(MAXB= 36000) NTHETA= 3541(MAXT= 36000) NGRP= 719(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= 2786(MAXA= 36000) NBOND= 2398(MAXB= 36000) NTHETA= 3325(MAXT= 36000) NGRP= 503(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= 3434(MAXA= 36000) NBOND= 2830(MAXB= 36000) NTHETA= 3541(MAXT= 36000) NGRP= 719(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= 2840(MAXA= 36000) NBOND= 2434(MAXB= 36000) NTHETA= 3343(MAXT= 36000) NGRP= 521(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= 3488(MAXA= 36000) NBOND= 2866(MAXB= 36000) NTHETA= 3559(MAXT= 36000) NGRP= 737(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= 3026(MAXA= 36000) NBOND= 2558(MAXB= 36000) NTHETA= 3405(MAXT= 36000) NGRP= 583(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= 3674(MAXA= 36000) NBOND= 2990(MAXB= 36000) NTHETA= 3621(MAXT= 36000) NGRP= 799(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= 3089(MAXA= 36000) NBOND= 2600(MAXB= 36000) NTHETA= 3426(MAXT= 36000) NGRP= 604(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= 3737(MAXA= 36000) NBOND= 3032(MAXB= 36000) NTHETA= 3642(MAXT= 36000) NGRP= 820(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= 3089(MAXA= 36000) NBOND= 2600(MAXB= 36000) NTHETA= 3426(MAXT= 36000) NGRP= 604(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= 3737(MAXA= 36000) NBOND= 3032(MAXB= 36000) NTHETA= 3642(MAXT= 36000) NGRP= 820(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= 3089(MAXA= 36000) NBOND= 2600(MAXB= 36000) NTHETA= 3426(MAXT= 36000) NGRP= 604(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= 3737(MAXA= 36000) NBOND= 3032(MAXB= 36000) NTHETA= 3642(MAXT= 36000) NGRP= 820(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= 3089(MAXA= 36000) NBOND= 2600(MAXB= 36000) NTHETA= 3426(MAXT= 36000) NGRP= 604(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= 3737(MAXA= 36000) NBOND= 3032(MAXB= 36000) NTHETA= 3642(MAXT= 36000) NGRP= 820(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= 3089(MAXA= 36000) NBOND= 2600(MAXB= 36000) NTHETA= 3426(MAXT= 36000) NGRP= 604(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= 3737(MAXA= 36000) NBOND= 3032(MAXB= 36000) NTHETA= 3642(MAXT= 36000) NGRP= 820(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= 3089(MAXA= 36000) NBOND= 2600(MAXB= 36000) NTHETA= 3426(MAXT= 36000) NGRP= 604(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= 3737(MAXA= 36000) NBOND= 3032(MAXB= 36000) NTHETA= 3642(MAXT= 36000) NGRP= 820(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= 3104(MAXA= 36000) NBOND= 2610(MAXB= 36000) NTHETA= 3431(MAXT= 36000) NGRP= 609(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= 3752(MAXA= 36000) NBOND= 3042(MAXB= 36000) NTHETA= 3647(MAXT= 36000) NGRP= 825(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= 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) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3851(MAXA= 36000) NBOND= 3108(MAXB= 36000) NTHETA= 3680(MAXT= 36000) NGRP= 858(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= 3272(MAXA= 36000) NBOND= 2722(MAXB= 36000) NTHETA= 3487(MAXT= 36000) NGRP= 665(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= 3920(MAXA= 36000) NBOND= 3154(MAXB= 36000) NTHETA= 3703(MAXT= 36000) NGRP= 881(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= 3272(MAXA= 36000) NBOND= 2722(MAXB= 36000) NTHETA= 3487(MAXT= 36000) NGRP= 665(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= 3920(MAXA= 36000) NBOND= 3154(MAXB= 36000) NTHETA= 3703(MAXT= 36000) NGRP= 881(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= 3485(MAXA= 36000) NBOND= 2864(MAXB= 36000) NTHETA= 3558(MAXT= 36000) NGRP= 736(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= 4133(MAXA= 36000) NBOND= 3296(MAXB= 36000) NTHETA= 3774(MAXT= 36000) NGRP= 952(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3590(MAXA= 36000) NBOND= 2934(MAXB= 36000) NTHETA= 3593(MAXT= 36000) NGRP= 771(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4238(MAXA= 36000) NBOND= 3366(MAXB= 36000) NTHETA= 3809(MAXT= 36000) NGRP= 987(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3797(MAXA= 36000) NBOND= 3072(MAXB= 36000) NTHETA= 3662(MAXT= 36000) NGRP= 840(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= 4445(MAXA= 36000) NBOND= 3504(MAXB= 36000) NTHETA= 3878(MAXT= 36000) NGRP= 1056(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= 3848(MAXA= 36000) NBOND= 3106(MAXB= 36000) NTHETA= 3679(MAXT= 36000) NGRP= 857(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= 4496(MAXA= 36000) NBOND= 3538(MAXB= 36000) NTHETA= 3895(MAXT= 36000) NGRP= 1073(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4007(MAXA= 36000) NBOND= 3212(MAXB= 36000) NTHETA= 3732(MAXT= 36000) NGRP= 910(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= 4655(MAXA= 36000) NBOND= 3644(MAXB= 36000) NTHETA= 3948(MAXT= 36000) NGRP= 1126(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= 4229(MAXA= 36000) NBOND= 3360(MAXB= 36000) NTHETA= 3806(MAXT= 36000) NGRP= 984(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= 4877(MAXA= 36000) NBOND= 3792(MAXB= 36000) NTHETA= 4022(MAXT= 36000) NGRP= 1200(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4355(MAXA= 36000) NBOND= 3444(MAXB= 36000) NTHETA= 3848(MAXT= 36000) NGRP= 1026(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= 5003(MAXA= 36000) NBOND= 3876(MAXB= 36000) NTHETA= 4064(MAXT= 36000) NGRP= 1242(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= 4355(MAXA= 36000) NBOND= 3444(MAXB= 36000) NTHETA= 3848(MAXT= 36000) NGRP= 1026(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= 5003(MAXA= 36000) NBOND= 3876(MAXB= 36000) NTHETA= 4064(MAXT= 36000) NGRP= 1242(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= 4355(MAXA= 36000) NBOND= 3444(MAXB= 36000) NTHETA= 3848(MAXT= 36000) NGRP= 1026(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= 5003(MAXA= 36000) NBOND= 3876(MAXB= 36000) NTHETA= 4064(MAXT= 36000) NGRP= 1242(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= 4355(MAXA= 36000) NBOND= 3444(MAXB= 36000) NTHETA= 3848(MAXT= 36000) NGRP= 1026(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= 5003(MAXA= 36000) NBOND= 3876(MAXB= 36000) NTHETA= 4064(MAXT= 36000) NGRP= 1242(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= 4355(MAXA= 36000) NBOND= 3444(MAXB= 36000) NTHETA= 3848(MAXT= 36000) NGRP= 1026(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= 5003(MAXA= 36000) NBOND= 3876(MAXB= 36000) NTHETA= 4064(MAXT= 36000) NGRP= 1242(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= 4355(MAXA= 36000) NBOND= 3444(MAXB= 36000) NTHETA= 3848(MAXT= 36000) NGRP= 1026(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= 5003(MAXA= 36000) NBOND= 3876(MAXB= 36000) NTHETA= 4064(MAXT= 36000) NGRP= 1242(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= 4355(MAXA= 36000) NBOND= 3444(MAXB= 36000) NTHETA= 3848(MAXT= 36000) NGRP= 1026(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= 5003(MAXA= 36000) NBOND= 3876(MAXB= 36000) NTHETA= 4064(MAXT= 36000) NGRP= 1242(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= 4355(MAXA= 36000) NBOND= 3444(MAXB= 36000) NTHETA= 3848(MAXT= 36000) NGRP= 1026(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= 5003(MAXA= 36000) NBOND= 3876(MAXB= 36000) NTHETA= 4064(MAXT= 36000) NGRP= 1242(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= 4385(MAXA= 36000) NBOND= 3464(MAXB= 36000) NTHETA= 3858(MAXT= 36000) NGRP= 1036(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= 5033(MAXA= 36000) NBOND= 3896(MAXB= 36000) NTHETA= 4074(MAXT= 36000) NGRP= 1252(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= 4385(MAXA= 36000) NBOND= 3464(MAXB= 36000) NTHETA= 3858(MAXT= 36000) NGRP= 1036(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= 5033(MAXA= 36000) NBOND= 3896(MAXB= 36000) NTHETA= 4074(MAXT= 36000) NGRP= 1252(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= 4421(MAXA= 36000) NBOND= 3488(MAXB= 36000) NTHETA= 3870(MAXT= 36000) NGRP= 1048(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5069(MAXA= 36000) NBOND= 3920(MAXB= 36000) NTHETA= 4086(MAXT= 36000) NGRP= 1264(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= 4577(MAXA= 36000) NBOND= 3592(MAXB= 36000) NTHETA= 3922(MAXT= 36000) NGRP= 1100(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5225(MAXA= 36000) NBOND= 4024(MAXB= 36000) NTHETA= 4138(MAXT= 36000) NGRP= 1316(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= 4760(MAXA= 36000) NBOND= 3714(MAXB= 36000) NTHETA= 3983(MAXT= 36000) NGRP= 1161(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= 5408(MAXA= 36000) NBOND= 4146(MAXB= 36000) NTHETA= 4199(MAXT= 36000) NGRP= 1377(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= 4790(MAXA= 36000) NBOND= 3734(MAXB= 36000) NTHETA= 3993(MAXT= 36000) NGRP= 1171(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= 5438(MAXA= 36000) NBOND= 4166(MAXB= 36000) NTHETA= 4209(MAXT= 36000) NGRP= 1387(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= 4952(MAXA= 36000) NBOND= 3842(MAXB= 36000) NTHETA= 4047(MAXT= 36000) NGRP= 1225(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= 5600(MAXA= 36000) NBOND= 4274(MAXB= 36000) NTHETA= 4263(MAXT= 36000) NGRP= 1441(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= 5051(MAXA= 36000) NBOND= 3908(MAXB= 36000) NTHETA= 4080(MAXT= 36000) NGRP= 1258(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= 5699(MAXA= 36000) NBOND= 4340(MAXB= 36000) NTHETA= 4296(MAXT= 36000) NGRP= 1474(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= 5051(MAXA= 36000) NBOND= 3908(MAXB= 36000) NTHETA= 4080(MAXT= 36000) NGRP= 1258(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= 5699(MAXA= 36000) NBOND= 4340(MAXB= 36000) NTHETA= 4296(MAXT= 36000) NGRP= 1474(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= 5051(MAXA= 36000) NBOND= 3908(MAXB= 36000) NTHETA= 4080(MAXT= 36000) NGRP= 1258(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= 5699(MAXA= 36000) NBOND= 4340(MAXB= 36000) NTHETA= 4296(MAXT= 36000) NGRP= 1474(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= 5051(MAXA= 36000) NBOND= 3908(MAXB= 36000) NTHETA= 4080(MAXT= 36000) NGRP= 1258(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= 5699(MAXA= 36000) NBOND= 4340(MAXB= 36000) NTHETA= 4296(MAXT= 36000) NGRP= 1474(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= 5051(MAXA= 36000) NBOND= 3908(MAXB= 36000) NTHETA= 4080(MAXT= 36000) NGRP= 1258(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= 5699(MAXA= 36000) NBOND= 4340(MAXB= 36000) NTHETA= 4296(MAXT= 36000) NGRP= 1474(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= 5051(MAXA= 36000) NBOND= 3908(MAXB= 36000) NTHETA= 4080(MAXT= 36000) NGRP= 1258(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= 5051(MAXA= 36000) NBOND= 3908(MAXB= 36000) NTHETA= 4080(MAXT= 36000) NGRP= 1258(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 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 2 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 2 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 2 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 3 atoms have been selected out of 5051 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 5051 SELRPN: 3 atoms have been selected out of 5051 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 5051 SELRPN: 3 atoms have been selected out of 5051 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 5051 SELRPN: 3 atoms have been selected out of 5051 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 5051 SELRPN: 3 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 3 atoms have been selected out of 5051 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 5051 SELRPN: 3 atoms have been selected out of 5051 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 5051 SELRPN: 3 atoms have been selected out of 5051 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 5051 SELRPN: 3 atoms have been selected out of 5051 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 5051 SELRPN: 3 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 3 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 3 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 3 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 3 atoms have been selected out of 5051 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 5051 SELRPN: 3 atoms have been selected out of 5051 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 5051 SELRPN: 3 atoms have been selected out of 5051 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 5051 SELRPN: 3 atoms have been selected out of 5051 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 5051 SELRPN: 3 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 3 atoms have been selected out of 5051 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 5051 SELRPN: 3 atoms have been selected out of 5051 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 5051 SELRPN: 3 atoms have been selected out of 5051 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 5051 SELRPN: 3 atoms have been selected out of 5051 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 5051 SELRPN: 3 atoms have been selected out of 5051 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 5051 SELRPN: 3 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 3 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 3 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 3 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 3 atoms have been selected out of 5051 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 5051 SELRPN: 2 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 3 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 3 atoms have been selected out of 5051 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 5051 SELRPN: 2 atoms have been selected out of 5051 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 5051 SELRPN: 3 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 3 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 3 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 3 atoms have been selected out of 5051 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 5051 SELRPN: 3 atoms have been selected out of 5051 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 5051 SELRPN: 3 atoms have been selected out of 5051 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 5051 SELRPN: 3 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 3 atoms have been selected out of 5051 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 5051 SELRPN: 3 atoms have been selected out of 5051 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 5051 SELRPN: 3 atoms have been selected out of 5051 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 5051 SELRPN: 3 atoms have been selected out of 5051 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 5051 SELRPN: 3 atoms have been selected out of 5051 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 5051 SELRPN: 3 atoms have been selected out of 5051 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 5051 SELRPN: 3 atoms have been selected out of 5051 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 5051 SELRPN: 3 atoms have been selected out of 5051 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 5051 SELRPN: 3 atoms have been selected out of 5051 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 5051 SELRPN: 3 atoms have been selected out of 5051 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 5051 SELRPN: 3 atoms have been selected out of 5051 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 5051 SELRPN: 3 atoms have been selected out of 5051 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 5051 SELRPN: 3 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 3 atoms have been selected out of 5051 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 5051 SELRPN: 2 atoms have been selected out of 5051 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 5051 SELRPN: 3 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 3 atoms have been selected out of 5051 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 5051 SELRPN: 3 atoms have been selected out of 5051 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 5051 SELRPN: 3 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 3 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 3 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 3 atoms have been selected out of 5051 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 5051 SELRPN: 3 atoms have been selected out of 5051 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 5051 SELRPN: 3 atoms have been selected out of 5051 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 5051 SELRPN: 3 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 3 atoms have been selected out of 5051 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 5051 SELRPN: 3 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 3 atoms have been selected out of 5051 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 5051 SELRPN: 3 atoms have been selected out of 5051 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 5051 SELRPN: 3 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 3 atoms have been selected out of 5051 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 5051 SELRPN: 3 atoms have been selected out of 5051 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 5051 SELRPN: 3 atoms have been selected out of 5051 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 5051 SELRPN: 3 atoms have been selected out of 5051 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 5051 SELRPN: 3 atoms have been selected out of 5051 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 5051 SELRPN: 3 atoms have been selected out of 5051 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 5051 SELRPN: 3 atoms have been selected out of 5051 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 5051 SELRPN: 3 atoms have been selected out of 5051 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 5051 SELRPN: 3 atoms have been selected out of 5051 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 5051 SELRPN: 3 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 3 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 3 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 3 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 3 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 3 atoms have been selected out of 5051 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 5051 SELRPN: 3 atoms have been selected out of 5051 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 5051 SELRPN: 3 atoms have been selected out of 5051 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 5051 SELRPN: 3 atoms have been selected out of 5051 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 5051 SELRPN: 3 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 3 atoms have been selected out of 5051 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 5051 SELRPN: 3 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 3 atoms have been selected out of 5051 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 5051 SELRPN: 3 atoms have been selected out of 5051 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 5051 SELRPN: 3 atoms have been selected out of 5051 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 5051 SELRPN: 3 atoms have been selected out of 5051 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 5051 SELRPN: 3 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 3 atoms have been selected out of 5051 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 5051 SELRPN: 3 atoms have been selected out of 5051 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 5051 SELRPN: 3 atoms have been selected out of 5051 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 5051 SELRPN: 3 atoms have been selected out of 5051 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 5051 SELRPN: 3 atoms have been selected out of 5051 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 5051 SELRPN: 3 atoms have been selected out of 5051 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 5051 SELRPN: 3 atoms have been selected out of 5051 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 5051 SELRPN: 3 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 3 atoms have been selected out of 5051 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 5051 SELRPN: 3 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 3 atoms have been selected out of 5051 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 5051 SELRPN: 3 atoms have been selected out of 5051 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 5051 SELRPN: 3 atoms have been selected out of 5051 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 5051 SELRPN: 3 atoms have been selected out of 5051 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 5051 SELRPN: 3 atoms have been selected out of 5051 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 5051 SELRPN: 3 atoms have been selected out of 5051 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 5051 SELRPN: 3 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 3 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 2 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 3 atoms have been selected out of 5051 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 5051 SELRPN: 3 atoms have been selected out of 5051 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 5051 SELRPN: 3 atoms have been selected out of 5051 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 5051 SELRPN: 3 atoms have been selected out of 5051 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 5051 SELRPN: 3 atoms have been selected out of 5051 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 5051 SELRPN: 3 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 3 atoms have been selected out of 5051 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 5051 SELRPN: 3 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 3 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 2 atoms have been selected out of 5051 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 5051 SELRPN: 3 atoms have been selected out of 5051 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 5051 SELRPN: 3 atoms have been selected out of 5051 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 5051 SELRPN: 3 atoms have been selected out of 5051 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 5051 SELRPN: 3 atoms have been selected out of 5051 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 5051 SELRPN: 3 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 3 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 3 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 2 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 2 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 2 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 2 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 3 atoms have been selected out of 5051 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 5051 SELRPN: 3 atoms have been selected out of 5051 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 5051 SELRPN: 3 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 3 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 3 atoms have been selected out of 5051 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 5051 SELRPN: 3 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 3 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 3 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 3 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 3 atoms have been selected out of 5051 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 5051 SELRPN: 3 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 3 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 3 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 3 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 3 atoms have been selected out of 5051 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 5051 SELRPN: 3 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 3 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 3 atoms have been selected out of 5051 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 5051 SELRPN: 3 atoms have been selected out of 5051 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 5051 SELRPN: 3 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 2 atoms have been selected out of 5051 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 5051 SELRPN: 2 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 2 atoms have been selected out of 5051 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 5051 SELRPN: 2 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 2 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 2 atoms have been selected out of 5051 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 5051 SELRPN: 3 atoms have been selected out of 5051 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 5051 SELRPN: 3 atoms have been selected out of 5051 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 5051 SELRPN: 2 atoms have been selected out of 5051 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 5051 SELRPN: 2 atoms have been selected out of 5051 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 5051 SELRPN: 2 atoms have been selected out of 5051 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 5051 SELRPN: 2 atoms have been selected out of 5051 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 5051 SELRPN: 3 atoms have been selected out of 5051 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 5051 SELRPN: 2 atoms have been selected out of 5051 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 5051 SELRPN: 2 atoms have been selected out of 5051 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 5051 SELRPN: 2 atoms have been selected out of 5051 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 5051 SELRPN: 3 atoms have been selected out of 5051 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 5051 SELRPN: 3 atoms have been selected out of 5051 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 5051 SELRPN: 3 atoms have been selected out of 5051 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 5051 SELRPN: 2 atoms have been selected out of 5051 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 5051 SELRPN: 2 atoms have been selected out of 5051 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 5051 SELRPN: 6 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 2 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 2 atoms have been selected out of 5051 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 5051 SELRPN: 2 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 3 atoms have been selected out of 5051 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 5051 SELRPN: 2 atoms have been selected out of 5051 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 5051 SELRPN: 6 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 3 atoms have been selected out of 5051 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 5051 SELRPN: 2 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 2 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 2 atoms have been selected out of 5051 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 5051 SELRPN: 2 atoms have been selected out of 5051 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 5051 SELRPN: 2 atoms have been selected out of 5051 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 5051 SELRPN: 6 atoms have been selected out of 5051 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 5051 SELRPN: 2 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 6 atoms have been selected out of 5051 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 5051 SELRPN: 3 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 2 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 3 atoms have been selected out of 5051 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 5051 SELRPN: 6 atoms have been selected out of 5051 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 5051 SELRPN: 3 atoms have been selected out of 5051 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 5051 SELRPN: 3 atoms have been selected out of 5051 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 5051 SELRPN: 2 atoms have been selected out of 5051 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 5051 SELRPN: 2 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 2 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 3 atoms have been selected out of 5051 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 5051 SELRPN: 6 atoms have been selected out of 5051 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 5051 SELRPN: 2 atoms have been selected out of 5051 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 5051 SELRPN: 2 atoms have been selected out of 5051 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 5051 SELRPN: 6 atoms have been selected out of 5051 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 5051 SELRPN: 2 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 2 atoms have been selected out of 5051 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 5051 SELRPN: 2 atoms have been selected out of 5051 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 5051 SELRPN: 2 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 3 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 2 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 2 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 3 atoms have been selected out of 5051 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 5051 SELRPN: 6 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 6 atoms have been selected out of 5051 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 5051 SELRPN: 3 atoms have been selected out of 5051 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 5051 SELRPN: 3 atoms have been selected out of 5051 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 5051 SELRPN: 6 atoms have been selected out of 5051 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 5051 SELRPN: 2 atoms have been selected out of 5051 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 5051 SELRPN: 6 atoms have been selected out of 5051 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 5051 SELRPN: 2 atoms have been selected out of 5051 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 5051 SELRPN: 6 atoms have been selected out of 5051 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 5051 SELRPN: 6 atoms have been selected out of 5051 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 5051 SELRPN: 6 atoms have been selected out of 5051 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 5051 SELRPN: 2 atoms have been selected out of 5051 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 5051 SELRPN: 2 atoms have been selected out of 5051 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 5051 SELRPN: 6 atoms have been selected out of 5051 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 5051 SELRPN: 6 atoms have been selected out of 5051 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 5051 SELRPN: 2 atoms have been selected out of 5051 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 5051 SELRPN: 2 atoms have been selected out of 5051 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 5051 SELRPN: 6 atoms have been selected out of 5051 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 5051 SELRPN: 2 atoms have been selected out of 5051 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 5051 SELRPN: 3 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 2 atoms have been selected out of 5051 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 5051 SELRPN: 6 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 3 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 2 atoms have been selected out of 5051 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 5051 SELRPN: 2 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 6 atoms have been selected out of 5051 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 5051 SELRPN: 3 atoms have been selected out of 5051 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 5051 SELRPN: 3 atoms have been selected out of 5051 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 5051 SELRPN: 2 atoms have been selected out of 5051 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 5051 SELRPN: 2 atoms have been selected out of 5051 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 5051 SELRPN: 2 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 2 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 2 atoms have been selected out of 5051 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 5051 SELRPN: 2 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 2 atoms have been selected out of 5051 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 5051 SELRPN: 2 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 6 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 6 atoms have been selected out of 5051 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 5051 SELRPN: 6 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 2 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 2 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 2 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 2 atoms have been selected out of 5051 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 5051 SELRPN: 3 atoms have been selected out of 5051 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 5051 SELRPN: 6 atoms have been selected out of 5051 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 5051 SELRPN: 3 atoms have been selected out of 5051 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 5051 SELRPN: 3 atoms have been selected out of 5051 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 5051 SELRPN: 2 atoms have been selected out of 5051 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 5051 SELRPN: 6 atoms have been selected out of 5051 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 5051 SELRPN: 6 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 2 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 6 atoms have been selected out of 5051 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 5051 SELRPN: 6 atoms have been selected out of 5051 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 5051 SELRPN: 6 atoms have been selected out of 5051 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 5051 SELRPN: 6 atoms have been selected out of 5051 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 5051 SELRPN: 6 atoms have been selected out of 5051 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 5051 SELRPN: 6 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 2 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 2 atoms have been selected out of 5051 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 5051 SELRPN: 6 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 2 atoms have been selected out of 5051 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 5051 SELRPN: 2 atoms have been selected out of 5051 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 5051 SELRPN: 2 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 3 atoms have been selected out of 5051 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 5051 SELRPN: 2 atoms have been selected out of 5051 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 5051 SELRPN: 6 atoms have been selected out of 5051 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 5051 SELRPN: 6 atoms have been selected out of 5051 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 5051 SELRPN: 6 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 6 atoms have been selected out of 5051 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 5051 SELRPN: 2 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 6 atoms have been selected out of 5051 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 5051 SELRPN: 3 atoms have been selected out of 5051 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 5051 SELRPN: 3 atoms have been selected out of 5051 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 5051 SELRPN: 2 atoms have been selected out of 5051 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 5051 SELRPN: 2 atoms have been selected out of 5051 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 5051 SELRPN: 2 atoms have been selected out of 5051 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 5051 SELRPN: 2 atoms have been selected out of 5051 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 5051 SELRPN: 2 atoms have been selected out of 5051 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 5051 SELRPN: 6 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 6 atoms have been selected out of 5051 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 5051 SELRPN: 3 atoms have been selected out of 5051 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 5051 SELRPN: 3 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 2 atoms have been selected out of 5051 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 5051 SELRPN: 2 atoms have been selected out of 5051 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 5051 SELRPN: 6 atoms have been selected out of 5051 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 5051 SELRPN: 2 atoms have been selected out of 5051 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 5051 SELRPN: 2 atoms have been selected out of 5051 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 5051 SELRPN: 6 atoms have been selected out of 5051 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 5051 SELRPN: 2 atoms have been selected out of 5051 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 5051 SELRPN: 6 atoms have been selected out of 5051 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 5051 SELRPN: 3 atoms have been selected out of 5051 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 5051 SELRPN: 3 atoms have been selected out of 5051 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 5051 SELRPN: 2 atoms have been selected out of 5051 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 5051 SELRPN: 6 atoms have been selected out of 5051 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 5051 SELRPN: 6 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 6 atoms have been selected out of 5051 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 5051 SELRPN: 2 atoms have been selected out of 5051 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 5051 SELRPN: 2 atoms have been selected out of 5051 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 5051 SELRPN: 6 atoms have been selected out of 5051 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 5051 SELRPN: 2 atoms have been selected out of 5051 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 5051 SELRPN: 2 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 2 atoms have been selected out of 5051 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 5051 SELRPN: 2 atoms have been selected out of 5051 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 5051 SELRPN: 2 atoms have been selected out of 5051 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 5051 SELRPN: 2 atoms have been selected out of 5051 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 5051 SELRPN: 2 atoms have been selected out of 5051 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 5051 SELRPN: 2 atoms have been selected out of 5051 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 5051 SELRPN: 2 atoms have been selected out of 5051 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 5051 SELRPN: 2 atoms have been selected out of 5051 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 5051 SELRPN: 6 atoms have been selected out of 5051 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 5051 SELRPN: 6 atoms have been selected out of 5051 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 5051 SELRPN: 2 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 2 atoms have been selected out of 5051 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 5051 SELRPN: 2 atoms have been selected out of 5051 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 5051 SELRPN: 2 atoms have been selected out of 5051 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 5051 SELRPN: 2 atoms have been selected out of 5051 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 5051 SELRPN: 2 atoms have been selected out of 5051 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 5051 SELRPN: 2 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 2 atoms have been selected out of 5051 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 5051 SELRPN: 2 atoms have been selected out of 5051 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 5051 SELRPN: 2 atoms have been selected out of 5051 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 5051 SELRPN: 2 atoms have been selected out of 5051 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 5051 SELRPN: 2 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 2 atoms have been selected out of 5051 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 5051 SELRPN: 2 atoms have been selected out of 5051 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 5051 SELRPN: 2 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 2 atoms have been selected out of 5051 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 5051 SELRPN: 3 atoms have been selected out of 5051 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 5051 SELRPN: 3 atoms have been selected out of 5051 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 5051 SELRPN: 3 atoms have been selected out of 5051 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 5051 SELRPN: 2 atoms have been selected out of 5051 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 5051 SELRPN: 2 atoms have been selected out of 5051 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 5051 SELRPN: 2 atoms have been selected out of 5051 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 5051 SELRPN: 6 atoms have been selected out of 5051 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 5051 SELRPN: 2 atoms have been selected out of 5051 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 5051 SELRPN: 2 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 3 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 2 atoms have been selected out of 5051 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 5051 SELRPN: 6 atoms have been selected out of 5051 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 5051 SELRPN: 6 atoms have been selected out of 5051 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 5051 SELRPN: 6 atoms have been selected out of 5051 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 5051 SELRPN: 6 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 2 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 2 atoms have been selected out of 5051 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 5051 SELRPN: 2 atoms have been selected out of 5051 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 5051 SELRPN: 2 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 2 atoms have been selected out of 5051 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 5051 SELRPN: 2 atoms have been selected out of 5051 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 5051 SELRPN: 6 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 6 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 2 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 2 atoms have been selected out of 5051 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 5051 SELRPN: 6 atoms have been selected out of 5051 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 5051 SELRPN: 6 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 6 atoms have been selected out of 5051 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 5051 SELRPN: 3 atoms have been selected out of 5051 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 5051 SELRPN: 3 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 2 atoms have been selected out of 5051 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 5051 SELRPN: 6 atoms have been selected out of 5051 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 5051 SELRPN: 2 atoms have been selected out of 5051 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 5051 SELRPN: 2 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 2 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 2 atoms have been selected out of 5051 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 5051 SELRPN: 6 atoms have been selected out of 5051 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 5051 SELRPN: 2 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 2 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 2 atoms have been selected out of 5051 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 5051 SELRPN: 2 atoms have been selected out of 5051 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 5051 SELRPN: 2 atoms have been selected out of 5051 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 5051 SELRPN: 6 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 6 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 6 atoms have been selected out of 5051 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 5051 SELRPN: 6 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 6 atoms have been selected out of 5051 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 5051 SELRPN: 6 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 2 atoms have been selected out of 5051 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 5051 SELRPN: 2 atoms have been selected out of 5051 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 5051 SELRPN: 2 atoms have been selected out of 5051 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 5051 SELRPN: 2 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 2 atoms have been selected out of 5051 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 5051 SELRPN: 2 atoms have been selected out of 5051 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 5051 SELRPN: 2 atoms have been selected out of 5051 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 5051 SELRPN: 2 atoms have been selected out of 5051 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 5051 SELRPN: 2 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 2 atoms have been selected out of 5051 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 5051 SELRPN: 2 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 2 atoms have been selected out of 5051 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 5051 SELRPN: 6 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 2 atoms have been selected out of 5051 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 5051 SELRPN: 2 atoms have been selected out of 5051 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 5051 SELRPN: 2 atoms have been selected out of 5051 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 5051 SELRPN: 2 atoms have been selected out of 5051 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 5051 SELRPN: 2 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 2 atoms have been selected out of 5051 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 5051 SELRPN: 2 atoms have been selected out of 5051 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 5051 SELRPN: 2 atoms have been selected out of 5051 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 5051 SELRPN: 2 atoms have been selected out of 5051 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 5051 SELRPN: 2 atoms have been selected out of 5051 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 5051 SELRPN: 2 atoms have been selected out of 5051 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 5051 SELRPN: 2 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 6 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 6 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 2 atoms have been selected out of 5051 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 5051 SELRPN: 2 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 2 atoms have been selected out of 5051 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 5051 SELRPN: 6 atoms have been selected out of 5051 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 5051 SELRPN: 3 atoms have been selected out of 5051 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 5051 SELRPN: 3 atoms have been selected out of 5051 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 5051 SELRPN: 6 atoms have been selected out of 5051 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 5051 SELRPN: 2 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 6 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 2 atoms have been selected out of 5051 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 5051 SELRPN: 2 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 2 atoms have been selected out of 5051 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 5051 SELRPN: 2 atoms have been selected out of 5051 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 5051 SELRPN: 2 atoms have been selected out of 5051 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 5051 SELRPN: 2 atoms have been selected out of 5051 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 5051 SELRPN: 2 atoms have been selected out of 5051 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 5051 SELRPN: 2 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 2 atoms have been selected out of 5051 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 5051 SELRPN: 2 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 2 atoms have been selected out of 5051 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 5051 SELRPN: 2 atoms have been selected out of 5051 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 5051 SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN: 2 atoms have been selected out of 5051 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 5051 SELRPN: 2 atoms have been selected out of 5051 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 5051 SELRPN: 2 atoms have been selected out of 5051 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 5051 SELRPN: 2 atoms have been selected out of 5051 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 5051 SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 5051 force-constant= 1 -112 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 5051 force-constant= 1 127 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 5051 force-constant= 1 -102 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 5051 force-constant= 1 131 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 10 and name ca ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 5051 force-constant= 1 -118 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 10 and name ca ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 5051 force-constant= 1 134 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 5051 force-constant= 1 -137 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 5051 force-constant= 1 144 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 12 and name ca ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 5051 force-constant= 1 -113 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 12 and name ca ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 5051 force-constant= 1 129 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 13 and name ca ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 5051 force-constant= 1 -107 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 13 and name ca ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 5051 force-constant= 1 120 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 15 and name ca ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 5051 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 15 and name ca ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 5051 force-constant= 1 -25 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 5051 force-constant= 1 -90 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 5051 force-constant= 1 2 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 5051 force-constant= 1 84 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 5051 force-constant= 1 14 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 5051 force-constant= 1 -102 34 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 5051 force-constant= 1 146 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 5051 force-constant= 1 -139 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 5051 force-constant= 1 155 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 5051 force-constant= 1 -124 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 5051 force-constant= 1 128 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 22 and name ca ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 5051 force-constant= 1 139 6 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 5051 force-constant= 1 -134 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 5051 force-constant= 1 147 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 5051 force-constant= 1 -105 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 5051 force-constant= 1 137 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 5051 force-constant= 1 -124 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 5051 force-constant= 1 145 27 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 5051 force-constant= 1 135 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 5051 force-constant= 1 -60 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 5051 force-constant= 1 -28 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 5051 force-constant= 1 -91 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 5051 force-constant= 1 4 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 5051 force-constant= 1 -74 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 5051 force-constant= 1 134 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 5051 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 5051 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 5051 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 5051 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 5051 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 5051 force-constant= 1 -37 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 5051 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 5051 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 5051 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 5051 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 5051 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 5051 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 5051 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 5051 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 38 and name ca ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 5051 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 38 and name ca ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 5051 force-constant= 1 -46 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 5051 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 5051 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 5051 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 5051 force-constant= 1 -29 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 5051 force-constant= 1 -84 30 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 5051 force-constant= 1 134 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 5051 force-constant= 1 -59 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 5051 force-constant= 1 -40 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 5051 force-constant= 1 -75 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 5051 force-constant= 1 -12 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 5051 force-constant= 1 -105 26 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 5051 force-constant= 1 161 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 5051 force-constant= 1 -58 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 5051 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 5051 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 5051 force-constant= 1 -28 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 5051 force-constant= 1 -117 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 5051 force-constant= 1 127 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 5051 force-constant= 1 -105 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 5051 force-constant= 1 125 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 58 and name ca ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 5051 force-constant= 1 -110 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 58 and name ca ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 5051 force-constant= 1 136 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 5051 force-constant= 1 -122 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 5051 force-constant= 1 131 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 5051 force-constant= 1 -128 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 5051 force-constant= 1 120 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 5051 force-constant= 1 -118 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 5051 force-constant= 1 140 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 64 and name ca ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 5051 force-constant= 1 -93 27 2 DIHEDRAL>assign SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 64 and name ca ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 5051 force-constant= 1 126 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 5051 force-constant= 1 -57 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 5051 force-constant= 1 -32 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 5051 force-constant= 1 -95 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 5051 force-constant= 1 154 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 5051 force-constant= 1 -103 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 5051 force-constant= 1 162 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 5051 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 5051 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 5051 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 5051 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 5051 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 5051 force-constant= 1 -31 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 5051 force-constant= 1 -92 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 5051 force-constant= 1 -18 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 5051 force-constant= 1 -91 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 5051 force-constant= 1 149 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 5051 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 5051 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 5051 force-constant= 1 -106 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 5051 force-constant= 1 134 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 5051 force-constant= 1 -104 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 5051 force-constant= 1 127 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 87 and name ca ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 5051 force-constant= 1 -110 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 87 and name ca ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 5051 force-constant= 1 129 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 88 and name ca ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 88 and name c ) SELRPN: 1 atoms have been selected out of 5051 force-constant= 1 -109 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 88 and name ca ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 88 and name c ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 89 and name n ) SELRPN: 1 atoms have been selected out of 5051 force-constant= 1 131 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 88 and name c ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 89 and name n ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 89 and name ca ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 89 and name c ) SELRPN: 1 atoms have been selected out of 5051 force-constant= 1 -103 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 89 and name n ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 89 and name ca ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 89 and name c ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 90 and name n ) SELRPN: 1 atoms have been selected out of 5051 force-constant= 1 137 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 89 and name c ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 90 and name n ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 90 and name ca ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 5051 force-constant= 1 -122 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 90 and name n ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 90 and name ca ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 5051 force-constant= 1 135 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 5051 force-constant= 1 -117 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 5051 force-constant= 1 126 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 5051 force-constant= 1 -104 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 5051 force-constant= 1 116 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 5051 force-constant= 1 -114 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 5051 force-constant= 1 125 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 5051 force-constant= 1 -82 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 5051 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 5051 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 $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 3465 atoms have been selected out of 5051 SELRPN: 3465 atoms have been selected out of 5051 SELRPN: 3465 atoms have been selected out of 5051 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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 5051 SELRPN: 1586 atoms have been selected out of 5051 SELRPN: 1586 atoms have been selected out of 5051 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5051 atoms have been selected out of 5051 SELRPN: 5051 atoms have been selected out of 5051 SELRPN: 5051 atoms have been selected out of 5051 SELRPN: 5051 atoms have been selected out of 5051 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 5051 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 10395 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 12460 exclusions, 4145 interactions(1-4) and 8315 GB exclusions NBONDS: found 482700 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-9598.803 grad(E)=13.044 E(BOND)=83.026 E(ANGL)=157.795 | | E(DIHE)=739.112 E(IMPR)=42.378 E(VDW )=1004.800 E(ELEC)=-11652.155 | | E(HARM)=0.000 E(CDIH)=0.916 E(NCS )=0.000 E(NOE )=25.325 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-9687.353 grad(E)=11.686 E(BOND)=87.689 E(ANGL)=164.499 | | E(DIHE)=739.112 E(IMPR)=42.378 E(VDW )=996.088 E(ELEC)=-11743.360 | | E(HARM)=0.000 E(CDIH)=0.916 E(NCS )=0.000 E(NOE )=25.325 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0003 ----------------------- | Etotal =-9818.045 grad(E)=11.175 E(BOND)=173.628 E(ANGL)=285.865 | | E(DIHE)=739.112 E(IMPR)=42.378 E(VDW )=968.005 E(ELEC)=-12053.275 | | E(HARM)=0.000 E(CDIH)=0.916 E(NCS )=0.000 E(NOE )=25.325 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-9983.941 grad(E)=10.008 E(BOND)=296.904 E(ANGL)=210.610 | | E(DIHE)=739.112 E(IMPR)=42.378 E(VDW )=947.127 E(ELEC)=-12246.313 | | E(HARM)=0.000 E(CDIH)=0.916 E(NCS )=0.000 E(NOE )=25.325 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-10054.496 grad(E)=10.399 E(BOND)=524.328 E(ANGL)=166.045 | | E(DIHE)=739.112 E(IMPR)=42.378 E(VDW )=924.756 E(ELEC)=-12477.357 | | E(HARM)=0.000 E(CDIH)=0.916 E(NCS )=0.000 E(NOE )=25.325 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-10294.149 grad(E)=9.969 E(BOND)=565.056 E(ANGL)=169.137 | | E(DIHE)=739.112 E(IMPR)=42.378 E(VDW )=928.473 E(ELEC)=-12764.546 | | E(HARM)=0.000 E(CDIH)=0.916 E(NCS )=0.000 E(NOE )=25.325 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0013 ----------------------- | Etotal =-10449.031 grad(E)=11.912 E(BOND)=881.543 E(ANGL)=192.696 | | E(DIHE)=739.112 E(IMPR)=42.378 E(VDW )=951.074 E(ELEC)=-13282.076 | | E(HARM)=0.000 E(CDIH)=0.916 E(NCS )=0.000 E(NOE )=25.325 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0010 ----------------------- | Etotal =-10817.654 grad(E)=14.672 E(BOND)=728.986 E(ANGL)=260.083 | | E(DIHE)=739.112 E(IMPR)=42.378 E(VDW )=1009.727 E(ELEC)=-13624.182 | | E(HARM)=0.000 E(CDIH)=0.916 E(NCS )=0.000 E(NOE )=25.325 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= -0.0001 ----------------------- | Etotal =-10819.625 grad(E)=14.062 E(BOND)=729.433 E(ANGL)=241.084 | | E(DIHE)=739.112 E(IMPR)=42.378 E(VDW )=1003.695 E(ELEC)=-13601.569 | | E(HARM)=0.000 E(CDIH)=0.916 E(NCS )=0.000 E(NOE )=25.325 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0004 ----------------------- | Etotal =-11207.872 grad(E)=12.320 E(BOND)=693.828 E(ANGL)=236.057 | | E(DIHE)=739.112 E(IMPR)=42.378 E(VDW )=1054.691 E(ELEC)=-14000.180 | | E(HARM)=0.000 E(CDIH)=0.916 E(NCS )=0.000 E(NOE )=25.325 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-11209.554 grad(E)=11.973 E(BOND)=687.911 E(ANGL)=221.758 | | E(DIHE)=739.112 E(IMPR)=42.378 E(VDW )=1049.897 E(ELEC)=-13976.851 | | E(HARM)=0.000 E(CDIH)=0.916 E(NCS )=0.000 E(NOE )=25.325 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0004 ----------------------- | Etotal =-11366.824 grad(E)=10.623 E(BOND)=440.913 E(ANGL)=202.523 | | E(DIHE)=739.112 E(IMPR)=42.378 E(VDW )=1038.522 E(ELEC)=-13856.514 | | E(HARM)=0.000 E(CDIH)=0.916 E(NCS )=0.000 E(NOE )=25.325 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-11371.906 grad(E)=10.033 E(BOND)=467.250 E(ANGL)=187.924 | | E(DIHE)=739.112 E(IMPR)=42.378 E(VDW )=1039.914 E(ELEC)=-13874.725 | | E(HARM)=0.000 E(CDIH)=0.916 E(NCS )=0.000 E(NOE )=25.325 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0003 ----------------------- | Etotal =-11445.077 grad(E)=9.456 E(BOND)=378.191 E(ANGL)=169.843 | | E(DIHE)=739.112 E(IMPR)=42.378 E(VDW )=1036.208 E(ELEC)=-13837.049 | | E(HARM)=0.000 E(CDIH)=0.916 E(NCS )=0.000 E(NOE )=25.325 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-11460.302 grad(E)=9.838 E(BOND)=333.363 E(ANGL)=174.976 | | E(DIHE)=739.112 E(IMPR)=42.378 E(VDW )=1033.964 E(ELEC)=-13810.336 | | E(HARM)=0.000 E(CDIH)=0.916 E(NCS )=0.000 E(NOE )=25.325 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-11519.848 grad(E)=10.157 E(BOND)=269.654 E(ANGL)=249.103 | | E(DIHE)=739.112 E(IMPR)=42.378 E(VDW )=1018.351 E(ELEC)=-13864.689 | | E(HARM)=0.000 E(CDIH)=0.916 E(NCS )=0.000 E(NOE )=25.325 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-11521.599 grad(E)=9.841 E(BOND)=276.971 E(ANGL)=230.128 | | E(DIHE)=739.112 E(IMPR)=42.378 E(VDW )=1020.406 E(ELEC)=-13856.836 | | E(HARM)=0.000 E(CDIH)=0.916 E(NCS )=0.000 E(NOE )=25.325 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-11619.378 grad(E)=9.656 E(BOND)=234.214 E(ANGL)=223.720 | | E(DIHE)=739.112 E(IMPR)=42.378 E(VDW )=1009.695 E(ELEC)=-13894.739 | | E(HARM)=0.000 E(CDIH)=0.916 E(NCS )=0.000 E(NOE )=25.325 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0011 ----------------------- | Etotal =-11705.634 grad(E)=10.733 E(BOND)=243.957 E(ANGL)=220.824 | | E(DIHE)=739.112 E(IMPR)=42.378 E(VDW )=996.747 E(ELEC)=-13974.894 | | E(HARM)=0.000 E(CDIH)=0.916 E(NCS )=0.000 E(NOE )=25.325 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0008 ----------------------- | Etotal =-11922.967 grad(E)=10.930 E(BOND)=361.689 E(ANGL)=196.373 | | E(DIHE)=739.112 E(IMPR)=42.378 E(VDW )=956.632 E(ELEC)=-14245.393 | | E(HARM)=0.000 E(CDIH)=0.916 E(NCS )=0.000 E(NOE )=25.325 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0002 ----------------------- | Etotal =-11930.615 grad(E)=11.547 E(BOND)=407.437 E(ANGL)=210.008 | | E(DIHE)=739.112 E(IMPR)=42.378 E(VDW )=950.965 E(ELEC)=-14306.756 | | E(HARM)=0.000 E(CDIH)=0.916 E(NCS )=0.000 E(NOE )=25.325 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 482955 intra-atom interactions --------------- cycle= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-11980.143 grad(E)=11.924 E(BOND)=790.139 E(ANGL)=233.463 | | E(DIHE)=739.112 E(IMPR)=42.378 E(VDW )=907.466 E(ELEC)=-14718.941 | | E(HARM)=0.000 E(CDIH)=0.916 E(NCS )=0.000 E(NOE )=25.325 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= -0.0002 ----------------------- | Etotal =-12059.001 grad(E)=9.555 E(BOND)=577.145 E(ANGL)=173.054 | | E(DIHE)=739.112 E(IMPR)=42.378 E(VDW )=922.806 E(ELEC)=-14539.738 | | E(HARM)=0.000 E(CDIH)=0.916 E(NCS )=0.000 E(NOE )=25.325 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0003 ----------------------- | Etotal =-12101.656 grad(E)=9.330 E(BOND)=515.369 E(ANGL)=170.887 | | E(DIHE)=739.112 E(IMPR)=42.378 E(VDW )=919.090 E(ELEC)=-14514.733 | | E(HARM)=0.000 E(CDIH)=0.916 E(NCS )=0.000 E(NOE )=25.325 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0007 ----------------------- | Etotal =-12138.240 grad(E)=9.777 E(BOND)=428.867 E(ANGL)=175.928 | | E(DIHE)=739.112 E(IMPR)=42.378 E(VDW )=912.166 E(ELEC)=-14462.932 | | E(HARM)=0.000 E(CDIH)=0.916 E(NCS )=0.000 E(NOE )=25.325 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-12182.544 grad(E)=10.760 E(BOND)=373.631 E(ANGL)=236.834 | | E(DIHE)=739.112 E(IMPR)=42.378 E(VDW )=917.951 E(ELEC)=-14518.691 | | E(HARM)=0.000 E(CDIH)=0.916 E(NCS )=0.000 E(NOE )=25.325 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= -0.0002 ----------------------- | Etotal =-12194.078 grad(E)=9.782 E(BOND)=385.417 E(ANGL)=198.815 | | E(DIHE)=739.112 E(IMPR)=42.378 E(VDW )=915.476 E(ELEC)=-14501.517 | | E(HARM)=0.000 E(CDIH)=0.916 E(NCS )=0.000 E(NOE )=25.325 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0005 ----------------------- | Etotal =-12262.510 grad(E)=9.742 E(BOND)=359.391 E(ANGL)=210.088 | | E(DIHE)=739.112 E(IMPR)=42.378 E(VDW )=929.554 E(ELEC)=-14569.275 | | E(HARM)=0.000 E(CDIH)=0.916 E(NCS )=0.000 E(NOE )=25.325 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0003 ----------------------- | Etotal =-12275.932 grad(E)=10.211 E(BOND)=363.913 E(ANGL)=227.357 | | E(DIHE)=739.112 E(IMPR)=42.378 E(VDW )=943.454 E(ELEC)=-14618.388 | | E(HARM)=0.000 E(CDIH)=0.916 E(NCS )=0.000 E(NOE )=25.325 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0005 ----------------------- | Etotal =-12321.496 grad(E)=10.333 E(BOND)=327.701 E(ANGL)=188.461 | | E(DIHE)=739.112 E(IMPR)=42.378 E(VDW )=957.802 E(ELEC)=-14603.191 | | E(HARM)=0.000 E(CDIH)=0.916 E(NCS )=0.000 E(NOE )=25.325 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= -0.0001 ----------------------- | Etotal =-12331.809 grad(E)=9.521 E(BOND)=334.922 E(ANGL)=180.330 | | E(DIHE)=739.112 E(IMPR)=42.378 E(VDW )=952.980 E(ELEC)=-14607.773 | | E(HARM)=0.000 E(CDIH)=0.916 E(NCS )=0.000 E(NOE )=25.325 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0003 ----------------------- | Etotal =-12376.835 grad(E)=9.307 E(BOND)=346.368 E(ANGL)=176.565 | | E(DIHE)=739.112 E(IMPR)=42.378 E(VDW )=958.158 E(ELEC)=-14665.658 | | E(HARM)=0.000 E(CDIH)=0.916 E(NCS )=0.000 E(NOE )=25.325 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0012 ----------------------- | Etotal =-12441.286 grad(E)=9.968 E(BOND)=448.705 E(ANGL)=196.158 | | E(DIHE)=739.112 E(IMPR)=42.378 E(VDW )=984.826 E(ELEC)=-14878.707 | | E(HARM)=0.000 E(CDIH)=0.916 E(NCS )=0.000 E(NOE )=25.325 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0010 ----------------------- | Etotal =-12456.385 grad(E)=11.530 E(BOND)=616.798 E(ANGL)=230.830 | | E(DIHE)=739.112 E(IMPR)=42.378 E(VDW )=1046.693 E(ELEC)=-15158.436 | | E(HARM)=0.000 E(CDIH)=0.916 E(NCS )=0.000 E(NOE )=25.325 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= -0.0005 ----------------------- | Etotal =-12501.606 grad(E)=9.723 E(BOND)=514.927 E(ANGL)=187.853 | | E(DIHE)=739.112 E(IMPR)=42.378 E(VDW )=1012.604 E(ELEC)=-15024.721 | | E(HARM)=0.000 E(CDIH)=0.916 E(NCS )=0.000 E(NOE )=25.325 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0005 ----------------------- | Etotal =-12578.671 grad(E)=9.379 E(BOND)=436.256 E(ANGL)=173.942 | | E(DIHE)=739.112 E(IMPR)=42.378 E(VDW )=1035.757 E(ELEC)=-15032.357 | | E(HARM)=0.000 E(CDIH)=0.916 E(NCS )=0.000 E(NOE )=25.325 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0004 ----------------------- | Etotal =-12598.508 grad(E)=9.870 E(BOND)=398.398 E(ANGL)=176.335 | | E(DIHE)=739.112 E(IMPR)=42.378 E(VDW )=1057.546 E(ELEC)=-15038.518 | | E(HARM)=0.000 E(CDIH)=0.916 E(NCS )=0.000 E(NOE )=25.325 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 483529 intra-atom interactions --------------- cycle= 38 ------ stepsize= 0.0008 ----------------------- | Etotal =-12628.275 grad(E)=11.030 E(BOND)=362.781 E(ANGL)=263.971 | | E(DIHE)=739.112 E(IMPR)=42.378 E(VDW )=1091.245 E(ELEC)=-15154.004 | | E(HARM)=0.000 E(CDIH)=0.916 E(NCS )=0.000 E(NOE )=25.325 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= -0.0003 ----------------------- | Etotal =-12656.975 grad(E)=9.655 E(BOND)=364.490 E(ANGL)=201.456 | | E(DIHE)=739.112 E(IMPR)=42.378 E(VDW )=1076.413 E(ELEC)=-15107.065 | | E(HARM)=0.000 E(CDIH)=0.916 E(NCS )=0.000 E(NOE )=25.325 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0005 ----------------------- | Etotal =-12708.634 grad(E)=9.379 E(BOND)=291.600 E(ANGL)=194.289 | | E(DIHE)=739.112 E(IMPR)=42.378 E(VDW )=1055.377 E(ELEC)=-15057.632 | | E(HARM)=0.000 E(CDIH)=0.916 E(NCS )=0.000 E(NOE )=25.325 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- 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 5051 X-PLOR> vector do (refx=x) (all) SELRPN: 5051 atoms have been selected out of 5051 X-PLOR> vector do (refy=y) (all) SELRPN: 5051 atoms have been selected out of 5051 X-PLOR> vector do (refz=z) (all) SELRPN: 5051 atoms have been selected out of 5051 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 5051 atoms have been selected out of 5051 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 1934 atoms have been selected out of 5051 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 5051 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 5051 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 5051 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 5051 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 5051 atoms have been selected out of 5051 SELRPN: 5051 atoms have been selected out of 5051 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 5051 SELRPN: 0 atoms have been selected out of 5051 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 15153 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 12460 exclusions, 4145 interactions(1-4) and 8315 GB exclusions NBONDS: found 483438 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 =-12708.634 grad(E)=9.379 E(BOND)=291.600 E(ANGL)=194.289 | | E(DIHE)=739.112 E(IMPR)=42.378 E(VDW )=1055.377 E(ELEC)=-15057.632 | | E(HARM)=0.000 E(CDIH)=0.916 E(NCS )=0.000 E(NOE )=25.325 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-12718.481 grad(E)=9.092 E(BOND)=286.614 E(ANGL)=193.186 | | E(DIHE)=739.053 E(IMPR)=42.122 E(VDW )=1053.615 E(ELEC)=-15059.206 | | E(HARM)=0.001 E(CDIH)=0.892 E(NCS )=0.000 E(NOE )=25.242 | | 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= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-12793.285 grad(E)=6.708 E(BOND)=253.546 E(ANGL)=184.651 | | E(DIHE)=738.517 E(IMPR)=40.047 E(VDW )=1038.051 E(ELEC)=-15073.373 | | E(HARM)=0.066 E(CDIH)=0.707 E(NCS )=0.000 E(NOE )=24.504 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-12871.751 grad(E)=5.439 E(BOND)=264.299 E(ANGL)=174.212 | | E(DIHE)=737.179 E(IMPR)=36.422 E(VDW )=1001.212 E(ELEC)=-15108.944 | | E(HARM)=0.703 E(CDIH)=0.460 E(NCS )=0.000 E(NOE )=22.708 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-12964.954 grad(E)=4.151 E(BOND)=275.749 E(ANGL)=160.396 | | E(DIHE)=735.983 E(IMPR)=33.171 E(VDW )=962.083 E(ELEC)=-15154.258 | | E(HARM)=1.284 E(CDIH)=0.585 E(NCS )=0.000 E(NOE )=20.055 | | E(COUP)=0.000 E(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 =-13057.807 grad(E)=5.966 E(BOND)=383.939 E(ANGL)=149.242 | | E(DIHE)=733.163 E(IMPR)=31.763 E(VDW )=884.069 E(ELEC)=-15261.048 | | E(HARM)=4.425 E(CDIH)=1.987 E(NCS )=0.000 E(NOE )=14.653 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0007 ----------------------- | Etotal =-13162.344 grad(E)=7.894 E(BOND)=492.135 E(ANGL)=148.079 | | E(DIHE)=729.389 E(IMPR)=41.011 E(VDW )=802.844 E(ELEC)=-15404.489 | | E(HARM)=14.018 E(CDIH)=6.435 E(NCS )=0.000 E(NOE )=8.235 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= -0.0002 ----------------------- | Etotal =-13185.741 grad(E)=5.136 E(BOND)=419.639 E(ANGL)=139.288 | | E(DIHE)=730.523 E(IMPR)=37.668 E(VDW )=823.852 E(ELEC)=-15361.301 | | E(HARM)=10.325 E(CDIH)=4.420 E(NCS )=0.000 E(NOE )=9.846 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0005 ----------------------- | Etotal =-13292.847 grad(E)=4.295 E(BOND)=396.801 E(ANGL)=152.105 | | E(DIHE)=727.076 E(IMPR)=40.469 E(VDW )=779.952 E(ELEC)=-15418.942 | | E(HARM)=17.772 E(CDIH)=4.130 E(NCS )=0.000 E(NOE )=7.790 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0001 ----------------------- | Etotal =-13296.738 grad(E)=5.095 E(BOND)=407.091 E(ANGL)=158.038 | | E(DIHE)=726.280 E(IMPR)=41.320 E(VDW )=771.198 E(ELEC)=-15432.160 | | E(HARM)=19.908 E(CDIH)=4.181 E(NCS )=0.000 E(NOE )=7.407 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0006 ----------------------- | Etotal =-13402.583 grad(E)=4.672 E(BOND)=336.381 E(ANGL)=183.058 | | E(DIHE)=722.171 E(IMPR)=49.524 E(VDW )=729.846 E(ELEC)=-15465.935 | | E(HARM)=33.055 E(CDIH)=2.828 E(NCS )=0.000 E(NOE )=6.490 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 483507 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-13402.591 grad(E)=4.706 E(BOND)=336.415 E(ANGL)=183.422 | | E(DIHE)=722.136 E(IMPR)=49.603 E(VDW )=729.538 E(ELEC)=-15466.223 | | E(HARM)=33.190 E(CDIH)=2.843 E(NCS )=0.000 E(NOE )=6.486 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0006 ----------------------- | Etotal =-13473.209 grad(E)=5.021 E(BOND)=287.296 E(ANGL)=185.691 | | E(DIHE)=719.401 E(IMPR)=54.518 E(VDW )=707.221 E(ELEC)=-15480.422 | | E(HARM)=45.199 E(CDIH)=1.625 E(NCS )=0.000 E(NOE )=6.262 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= -0.0001 ----------------------- | Etotal =-13475.353 grad(E)=4.331 E(BOND)=284.520 E(ANGL)=183.699 | | E(DIHE)=719.797 E(IMPR)=53.672 E(VDW )=710.199 E(ELEC)=-15478.389 | | E(HARM)=43.222 E(CDIH)=1.654 E(NCS )=0.000 E(NOE )=6.273 | | 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= 15 ------ stepsize= 0.0005 ----------------------- | Etotal =-13546.138 grad(E)=3.563 E(BOND)=263.785 E(ANGL)=175.665 | | E(DIHE)=717.699 E(IMPR)=58.810 E(VDW )=693.200 E(ELEC)=-15514.539 | | E(HARM)=52.189 E(CDIH)=0.708 E(NCS )=0.000 E(NOE )=6.346 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0001 ----------------------- | Etotal =-13547.397 grad(E)=3.985 E(BOND)=267.705 E(ANGL)=176.137 | | E(DIHE)=717.392 E(IMPR)=59.740 E(VDW )=690.849 E(ELEC)=-15519.998 | | E(HARM)=53.746 E(CDIH)=0.663 E(NCS )=0.000 E(NOE )=6.371 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0006 ----------------------- | Etotal =-13611.600 grad(E)=3.792 E(BOND)=274.745 E(ANGL)=165.509 | | E(DIHE)=716.034 E(IMPR)=63.862 E(VDW )=681.667 E(ELEC)=-15584.635 | | E(HARM)=63.467 E(CDIH)=0.997 E(NCS )=0.000 E(NOE )=6.754 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-13611.751 grad(E)=3.965 E(BOND)=277.363 E(ANGL)=165.566 | | E(DIHE)=715.972 E(IMPR)=64.123 E(VDW )=681.275 E(ELEC)=-15587.916 | | E(HARM)=64.030 E(CDIH)=1.057 E(NCS )=0.000 E(NOE )=6.780 | | 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= 19 ------ stepsize= 0.0006 ----------------------- | Etotal =-13672.961 grad(E)=3.587 E(BOND)=302.633 E(ANGL)=153.851 | | E(DIHE)=715.502 E(IMPR)=67.799 E(VDW )=681.518 E(ELEC)=-15679.428 | | E(HARM)=75.553 E(CDIH)=2.007 E(NCS )=0.000 E(NOE )=7.603 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-13673.121 grad(E)=3.411 E(BOND)=299.179 E(ANGL)=153.749 | | E(DIHE)=715.518 E(IMPR)=67.581 E(VDW )=681.429 E(ELEC)=-15674.986 | | E(HARM)=74.926 E(CDIH)=1.928 E(NCS )=0.000 E(NOE )=7.555 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0005 ----------------------- | Etotal =-13716.622 grad(E)=3.164 E(BOND)=327.861 E(ANGL)=148.360 | | E(DIHE)=715.093 E(IMPR)=69.410 E(VDW )=683.363 E(ELEC)=-15755.891 | | E(HARM)=84.728 E(CDIH)=2.149 E(NCS )=0.000 E(NOE )=8.305 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-13716.779 grad(E)=2.982 E(BOND)=324.128 E(ANGL)=148.293 | | E(DIHE)=715.112 E(IMPR)=69.292 E(VDW )=683.200 E(ELEC)=-15751.303 | | E(HARM)=84.124 E(CDIH)=2.119 E(NCS )=0.000 E(NOE )=8.255 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0005 ----------------------- | Etotal =-13756.803 grad(E)=2.753 E(BOND)=346.973 E(ANGL)=140.882 | | E(DIHE)=714.507 E(IMPR)=67.319 E(VDW )=683.581 E(ELEC)=-15812.758 | | E(HARM)=92.187 E(CDIH)=2.092 E(NCS )=0.000 E(NOE )=8.413 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0001 ----------------------- | Etotal =-13758.347 grad(E)=3.322 E(BOND)=358.639 E(ANGL)=140.318 | | E(DIHE)=714.374 E(IMPR)=66.912 E(VDW )=683.836 E(ELEC)=-15827.432 | | E(HARM)=94.278 E(CDIH)=2.257 E(NCS )=0.000 E(NOE )=8.469 | | 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= 25 ------ stepsize= 0.0005 ----------------------- | Etotal =-13810.704 grad(E)=2.906 E(BOND)=363.600 E(ANGL)=135.090 | | E(DIHE)=713.930 E(IMPR)=64.822 E(VDW )=685.875 E(ELEC)=-15890.494 | | E(HARM)=105.824 E(CDIH)=2.129 E(NCS )=0.000 E(NOE )=8.521 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0002 ----------------------- | Etotal =-13814.415 grad(E)=3.727 E(BOND)=375.507 E(ANGL)=136.185 | | E(DIHE)=713.796 E(IMPR)=64.360 E(VDW )=686.941 E(ELEC)=-15912.390 | | E(HARM)=110.271 E(CDIH)=2.334 E(NCS )=0.000 E(NOE )=8.582 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0005 ----------------------- | Etotal =-13873.709 grad(E)=3.293 E(BOND)=352.862 E(ANGL)=147.797 | | E(DIHE)=712.637 E(IMPR)=61.129 E(VDW )=688.216 E(ELEC)=-15976.516 | | E(HARM)=129.470 E(CDIH)=2.177 E(NCS )=0.000 E(NOE )=8.518 | | 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= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-13873.892 grad(E)=3.467 E(BOND)=353.738 E(ANGL)=149.243 | | E(DIHE)=712.572 E(IMPR)=61.009 E(VDW )=688.380 E(ELEC)=-15980.278 | | E(HARM)=130.713 E(CDIH)=2.206 E(NCS )=0.000 E(NOE )=8.525 | | 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= 29 ------ stepsize= 0.0006 ----------------------- | Etotal =-13913.994 grad(E)=3.601 E(BOND)=316.869 E(ANGL)=165.596 | | E(DIHE)=710.908 E(IMPR)=60.538 E(VDW )=691.359 E(ELEC)=-16019.494 | | E(HARM)=150.147 E(CDIH)=1.702 E(NCS )=0.000 E(NOE )=8.380 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= -0.0001 ----------------------- | Etotal =-13915.573 grad(E)=3.007 E(BOND)=316.514 E(ANGL)=161.757 | | E(DIHE)=711.173 E(IMPR)=60.527 E(VDW )=690.707 E(ELEC)=-16013.111 | | E(HARM)=146.771 E(CDIH)=1.704 E(NCS )=0.000 E(NOE )=8.385 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0005 ----------------------- | Etotal =-13949.501 grad(E)=2.590 E(BOND)=287.799 E(ANGL)=163.746 | | E(DIHE)=710.511 E(IMPR)=60.094 E(VDW )=696.030 E(ELEC)=-16035.431 | | E(HARM)=158.318 E(CDIH)=1.060 E(NCS )=0.000 E(NOE )=8.373 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0001 ----------------------- | Etotal =-13950.093 grad(E)=2.894 E(BOND)=287.111 E(ANGL)=164.622 | | E(DIHE)=710.413 E(IMPR)=60.053 E(VDW )=696.908 E(ELEC)=-16038.786 | | E(HARM)=160.157 E(CDIH)=1.047 E(NCS )=0.000 E(NOE )=8.382 | | 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= 33 ------ stepsize= 0.0006 ----------------------- | Etotal =-13986.770 grad(E)=2.883 E(BOND)=283.922 E(ANGL)=161.763 | | E(DIHE)=709.526 E(IMPR)=59.440 E(VDW )=700.969 E(ELEC)=-16083.486 | | E(HARM)=172.216 E(CDIH)=0.647 E(NCS )=0.000 E(NOE )=8.232 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0001 ----------------------- | Etotal =-13987.744 grad(E)=3.338 E(BOND)=287.774 E(ANGL)=162.427 | | E(DIHE)=709.359 E(IMPR)=59.349 E(VDW )=701.866 E(ELEC)=-16092.060 | | E(HARM)=174.687 E(CDIH)=0.628 E(NCS )=0.000 E(NOE )=8.225 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 483900 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 35 ------ stepsize= 0.0005 ----------------------- | Etotal =-14032.896 grad(E)=2.609 E(BOND)=298.294 E(ANGL)=161.436 | | E(DIHE)=707.560 E(IMPR)=59.728 E(VDW )=704.925 E(ELEC)=-16164.011 | | E(HARM)=190.345 E(CDIH)=0.603 E(NCS )=0.000 E(NOE )=8.224 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0001 ----------------------- | Etotal =-14034.727 grad(E)=3.086 E(BOND)=307.041 E(ANGL)=163.638 | | E(DIHE)=707.121 E(IMPR)=59.874 E(VDW )=705.915 E(ELEC)=-16181.779 | | E(HARM)=194.538 E(CDIH)=0.659 E(NCS )=0.000 E(NOE )=8.267 | | 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= 37 ------ stepsize= 0.0006 ----------------------- | Etotal =-14067.497 grad(E)=3.190 E(BOND)=336.160 E(ANGL)=173.380 | | E(DIHE)=704.958 E(IMPR)=58.970 E(VDW )=711.110 E(ELEC)=-16274.113 | | E(HARM)=212.569 E(CDIH)=0.785 E(NCS )=0.000 E(NOE )=8.685 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= -0.0001 ----------------------- | Etotal =-14068.772 grad(E)=2.657 E(BOND)=326.334 E(ANGL)=170.664 | | E(DIHE)=705.305 E(IMPR)=59.080 E(VDW )=710.150 E(ELEC)=-16259.102 | | E(HARM)=209.466 E(CDIH)=0.734 E(NCS )=0.000 E(NOE )=8.597 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0005 ----------------------- | Etotal =-14096.947 grad(E)=2.485 E(BOND)=343.101 E(ANGL)=171.091 | | E(DIHE)=703.999 E(IMPR)=60.067 E(VDW )=714.327 E(ELEC)=-16319.563 | | E(HARM)=220.553 E(CDIH)=0.792 E(NCS )=0.000 E(NOE )=8.686 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0001 ----------------------- | Etotal =-14097.262 grad(E)=2.747 E(BOND)=347.514 E(ANGL)=171.565 | | E(DIHE)=703.846 E(IMPR)=60.200 E(VDW )=714.870 E(ELEC)=-16326.703 | | E(HARM)=221.931 E(CDIH)=0.811 E(NCS )=0.000 E(NOE )=8.704 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 5051 atoms have been selected out of 5051 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5051 atoms have been selected out of 5051 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5051 atoms have been selected out of 5051 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 15153 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-14319.193 grad(E)=2.850 E(BOND)=347.514 E(ANGL)=171.565 | | E(DIHE)=703.846 E(IMPR)=60.200 E(VDW )=714.870 E(ELEC)=-16326.703 | | E(HARM)=0.000 E(CDIH)=0.811 E(NCS )=0.000 E(NOE )=8.704 | | 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= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-14327.832 grad(E)=2.147 E(BOND)=340.530 E(ANGL)=170.516 | | E(DIHE)=703.734 E(IMPR)=60.231 E(VDW )=714.227 E(ELEC)=-16326.505 | | E(HARM)=0.006 E(CDIH)=0.793 E(NCS )=0.000 E(NOE )=8.636 | | 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 =-14337.547 grad(E)=2.037 E(BOND)=333.824 E(ANGL)=168.942 | | E(DIHE)=703.435 E(IMPR)=60.322 E(VDW )=712.561 E(ELEC)=-16325.977 | | E(HARM)=0.082 E(CDIH)=0.801 E(NCS )=0.000 E(NOE )=8.462 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-14352.507 grad(E)=1.545 E(BOND)=324.452 E(ANGL)=165.277 | | E(DIHE)=703.189 E(IMPR)=61.176 E(VDW )=711.528 E(ELEC)=-16327.382 | | E(HARM)=0.189 E(CDIH)=0.834 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 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-14360.791 grad(E)=2.353 E(BOND)=320.628 E(ANGL)=162.964 | | E(DIHE)=702.835 E(IMPR)=62.481 E(VDW )=710.200 E(ELEC)=-16329.469 | | E(HARM)=0.524 E(CDIH)=1.102 E(NCS )=0.000 E(NOE )=7.943 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-14387.429 grad(E)=2.042 E(BOND)=309.475 E(ANGL)=165.809 | | E(DIHE)=702.026 E(IMPR)=64.140 E(VDW )=707.871 E(ELEC)=-16347.491 | | E(HARM)=1.638 E(CDIH)=1.493 E(NCS )=0.000 E(NOE )=7.611 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-14387.989 grad(E)=2.351 E(BOND)=309.940 E(ANGL)=167.545 | | E(DIHE)=701.894 E(IMPR)=64.444 E(VDW )=707.576 E(ELEC)=-16350.513 | | E(HARM)=1.906 E(CDIH)=1.648 E(NCS )=0.000 E(NOE )=7.571 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0006 ----------------------- | Etotal =-14408.528 grad(E)=2.692 E(BOND)=316.943 E(ANGL)=180.727 | | E(DIHE)=700.140 E(IMPR)=67.359 E(VDW )=703.136 E(ELEC)=-16390.547 | | E(HARM)=4.524 E(CDIH)=1.810 E(NCS )=0.000 E(NOE )=7.381 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= -0.0001 ----------------------- | Etotal =-14409.814 grad(E)=2.120 E(BOND)=311.897 E(ANGL)=176.877 | | E(DIHE)=700.474 E(IMPR)=66.757 E(VDW )=703.874 E(ELEC)=-16382.734 | | E(HARM)=3.897 E(CDIH)=1.738 E(NCS )=0.000 E(NOE )=7.405 | | 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= 10 ------ stepsize= 0.0005 ----------------------- | Etotal =-14431.180 grad(E)=1.897 E(BOND)=323.678 E(ANGL)=183.283 | | E(DIHE)=699.482 E(IMPR)=68.225 E(VDW )=702.475 E(ELEC)=-16422.956 | | E(HARM)=6.159 E(CDIH)=1.221 E(NCS )=0.000 E(NOE )=7.253 | | 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= 11 ------ stepsize= 0.0001 ----------------------- | Etotal =-14432.130 grad(E)=2.324 E(BOND)=330.282 E(ANGL)=185.660 | | E(DIHE)=699.232 E(IMPR)=68.642 E(VDW )=702.226 E(ELEC)=-16433.444 | | E(HARM)=6.873 E(CDIH)=1.178 E(NCS )=0.000 E(NOE )=7.223 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0005 ----------------------- | Etotal =-14459.384 grad(E)=2.121 E(BOND)=345.059 E(ANGL)=189.104 | | E(DIHE)=698.268 E(IMPR)=70.985 E(VDW )=705.756 E(ELEC)=-16487.774 | | E(HARM)=10.958 E(CDIH)=0.899 E(NCS )=0.000 E(NOE )=7.360 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-14460.793 grad(E)=2.643 E(BOND)=353.875 E(ANGL)=191.273 | | E(DIHE)=698.001 E(IMPR)=71.714 E(VDW )=706.944 E(ELEC)=-16503.329 | | E(HARM)=12.373 E(CDIH)=0.939 E(NCS )=0.000 E(NOE )=7.418 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0005 ----------------------- | Etotal =-14492.193 grad(E)=2.366 E(BOND)=358.844 E(ANGL)=199.402 | | E(DIHE)=696.256 E(IMPR)=74.923 E(VDW )=713.251 E(ELEC)=-16563.941 | | E(HARM)=20.249 E(CDIH)=1.237 E(NCS )=0.000 E(NOE )=7.586 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0001 ----------------------- | Etotal =-14492.487 grad(E)=2.604 E(BOND)=361.466 E(ANGL)=200.955 | | E(DIHE)=696.073 E(IMPR)=75.293 E(VDW )=714.021 E(ELEC)=-16570.458 | | E(HARM)=21.242 E(CDIH)=1.307 E(NCS )=0.000 E(NOE )=7.612 | | 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= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-14522.273 grad(E)=2.654 E(BOND)=355.820 E(ANGL)=212.880 | | E(DIHE)=694.200 E(IMPR)=78.058 E(VDW )=722.442 E(ELEC)=-16627.412 | | E(HARM)=32.561 E(CDIH)=1.524 E(NCS )=0.000 E(NOE )=7.654 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0000 ----------------------- | Etotal =-14522.306 grad(E)=2.566 E(BOND)=355.278 E(ANGL)=212.292 | | E(DIHE)=694.260 E(IMPR)=77.961 E(VDW )=722.143 E(ELEC)=-16625.542 | | E(HARM)=32.143 E(CDIH)=1.508 E(NCS )=0.000 E(NOE )=7.651 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0006 ----------------------- | Etotal =-14549.237 grad(E)=2.720 E(BOND)=345.323 E(ANGL)=224.148 | | E(DIHE)=693.060 E(IMPR)=80.174 E(VDW )=728.998 E(ELEC)=-16675.155 | | E(HARM)=44.964 E(CDIH)=1.586 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 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0000 ----------------------- | Etotal =-14549.373 grad(E)=2.535 E(BOND)=344.488 E(ANGL)=223.068 | | E(DIHE)=693.136 E(IMPR)=80.019 E(VDW )=728.511 E(ELEC)=-16671.844 | | E(HARM)=44.029 E(CDIH)=1.561 E(NCS )=0.000 E(NOE )=7.660 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0005 ----------------------- | Etotal =-14583.728 grad(E)=2.315 E(BOND)=331.853 E(ANGL)=227.605 | | E(DIHE)=691.821 E(IMPR)=80.333 E(VDW )=733.054 E(ELEC)=-16714.965 | | E(HARM)=57.497 E(CDIH)=1.421 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 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0002 ----------------------- | Etotal =-14587.226 grad(E)=3.133 E(BOND)=334.935 E(ANGL)=231.425 | | E(DIHE)=691.272 E(IMPR)=80.537 E(VDW )=735.339 E(ELEC)=-16734.089 | | E(HARM)=64.145 E(CDIH)=1.534 E(NCS )=0.000 E(NOE )=7.676 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0005 ----------------------- | Etotal =-14633.540 grad(E)=2.713 E(BOND)=324.215 E(ANGL)=235.465 | | E(DIHE)=689.339 E(IMPR)=80.730 E(VDW )=746.315 E(ELEC)=-16807.436 | | E(HARM)=88.119 E(CDIH)=1.970 E(NCS )=0.000 E(NOE )=7.743 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0001 ----------------------- | Etotal =-14635.881 grad(E)=3.358 E(BOND)=328.793 E(ANGL)=238.513 | | E(DIHE)=688.826 E(IMPR)=80.865 E(VDW )=749.763 E(ELEC)=-16828.440 | | E(HARM)=95.755 E(CDIH)=2.237 E(NCS )=0.000 E(NOE )=7.809 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 484591 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 24 ------ stepsize= 0.0006 ----------------------- | Etotal =-14683.336 grad(E)=3.199 E(BOND)=333.531 E(ANGL)=237.680 | | E(DIHE)=687.197 E(IMPR)=80.058 E(VDW )=770.348 E(ELEC)=-16936.253 | | E(HARM)=133.650 E(CDIH)=2.137 E(NCS )=0.000 E(NOE )=8.315 | | 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= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-14683.376 grad(E)=3.112 E(BOND)=332.411 E(ANGL)=237.496 | | E(DIHE)=687.239 E(IMPR)=80.070 E(VDW )=769.725 E(ELEC)=-16933.200 | | E(HARM)=132.484 E(CDIH)=2.103 E(NCS )=0.000 E(NOE )=8.295 | | 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= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-14726.936 grad(E)=2.649 E(BOND)=345.006 E(ANGL)=232.956 | | E(DIHE)=685.657 E(IMPR)=78.500 E(VDW )=786.745 E(ELEC)=-17032.872 | | E(HARM)=166.630 E(CDIH)=1.788 E(NCS )=0.000 E(NOE )=8.654 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-14727.147 grad(E)=2.834 E(BOND)=348.151 E(ANGL)=233.136 | | E(DIHE)=685.544 E(IMPR)=78.407 E(VDW )=788.120 E(ELEC)=-17040.399 | | E(HARM)=169.386 E(CDIH)=1.818 E(NCS )=0.000 E(NOE )=8.690 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0006 ----------------------- | Etotal =-14757.910 grad(E)=2.945 E(BOND)=376.240 E(ANGL)=231.661 | | E(DIHE)=683.708 E(IMPR)=77.147 E(VDW )=800.198 E(ELEC)=-17138.484 | | E(HARM)=200.961 E(CDIH)=1.800 E(NCS )=0.000 E(NOE )=8.857 | | 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= 29 ------ stepsize= -0.0001 ----------------------- | Etotal =-14758.606 grad(E)=2.540 E(BOND)=369.022 E(ANGL)=231.098 | | E(DIHE)=683.943 E(IMPR)=77.275 E(VDW )=798.519 E(ELEC)=-17125.687 | | E(HARM)=196.652 E(CDIH)=1.750 E(NCS )=0.000 E(NOE )=8.822 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0005 ----------------------- | Etotal =-14783.609 grad(E)=2.186 E(BOND)=380.752 E(ANGL)=227.786 | | E(DIHE)=682.635 E(IMPR)=76.091 E(VDW )=804.568 E(ELEC)=-17183.951 | | E(HARM)=218.078 E(CDIH)=1.557 E(NCS )=0.000 E(NOE )=8.876 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-14783.611 grad(E)=2.169 E(BOND)=380.509 E(ANGL)=227.778 | | E(DIHE)=682.645 E(IMPR)=76.098 E(VDW )=804.515 E(ELEC)=-17183.484 | | E(HARM)=217.899 E(CDIH)=1.553 E(NCS )=0.000 E(NOE )=8.875 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0005 ----------------------- | Etotal =-14804.440 grad(E)=1.901 E(BOND)=371.554 E(ANGL)=226.165 | | E(DIHE)=681.647 E(IMPR)=75.557 E(VDW )=808.410 E(ELEC)=-17210.967 | | E(HARM)=232.604 E(CDIH)=1.408 E(NCS )=0.000 E(NOE )=9.183 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0001 ----------------------- | Etotal =-14804.873 grad(E)=2.187 E(BOND)=372.374 E(ANGL)=226.392 | | E(DIHE)=681.487 E(IMPR)=75.497 E(VDW )=809.116 E(ELEC)=-17215.556 | | E(HARM)=235.145 E(CDIH)=1.429 E(NCS )=0.000 E(NOE )=9.243 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0006 ----------------------- | Etotal =-14826.892 grad(E)=2.127 E(BOND)=349.735 E(ANGL)=228.373 | | E(DIHE)=679.936 E(IMPR)=74.989 E(VDW )=815.356 E(ELEC)=-17238.204 | | E(HARM)=251.942 E(CDIH)=1.306 E(NCS )=0.000 E(NOE )=9.677 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0000 ----------------------- | Etotal =-14826.915 grad(E)=2.196 E(BOND)=349.472 E(ANGL)=228.588 | | E(DIHE)=679.887 E(IMPR)=74.981 E(VDW )=815.581 E(ELEC)=-17238.961 | | E(HARM)=252.524 E(CDIH)=1.319 E(NCS )=0.000 E(NOE )=9.694 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-14847.527 grad(E)=2.061 E(BOND)=324.878 E(ANGL)=227.286 | | E(DIHE)=678.835 E(IMPR)=75.391 E(VDW )=824.552 E(ELEC)=-17259.441 | | E(HARM)=269.469 E(CDIH)=1.408 E(NCS )=0.000 E(NOE )=10.095 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0000 ----------------------- | Etotal =-14847.605 grad(E)=1.941 E(BOND)=325.382 E(ANGL)=227.128 | | E(DIHE)=678.890 E(IMPR)=75.352 E(VDW )=824.000 E(ELEC)=-17258.257 | | E(HARM)=268.449 E(CDIH)=1.384 E(NCS )=0.000 E(NOE )=10.067 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0006 ----------------------- | Etotal =-14865.637 grad(E)=1.933 E(BOND)=326.492 E(ANGL)=226.740 | | E(DIHE)=677.932 E(IMPR)=75.994 E(VDW )=827.247 E(ELEC)=-17291.080 | | E(HARM)=279.723 E(CDIH)=1.075 E(NCS )=0.000 E(NOE )=10.239 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0001 ----------------------- | Etotal =-14865.917 grad(E)=2.184 E(BOND)=328.361 E(ANGL)=227.065 | | E(DIHE)=677.803 E(IMPR)=76.108 E(VDW )=827.765 E(ELEC)=-17295.748 | | E(HARM)=281.392 E(CDIH)=1.064 E(NCS )=0.000 E(NOE )=10.273 | | 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= 40 ------ stepsize= 0.0005 ----------------------- | Etotal =-14884.416 grad(E)=1.897 E(BOND)=348.918 E(ANGL)=228.408 | | E(DIHE)=676.442 E(IMPR)=77.252 E(VDW )=828.760 E(ELEC)=-17349.395 | | E(HARM)=293.729 E(CDIH)=1.179 E(NCS )=0.000 E(NOE )=10.293 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 5051 atoms have been selected out of 5051 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5051 atoms have been selected out of 5051 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5051 atoms have been selected out of 5051 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 5051 atoms have been selected out of 5051 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 5051 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 5051 atoms have been selected out of 5051 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 5051 atoms have been selected out of 5051 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1934 atoms have been selected out of 5051 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5051 atoms have been selected out of 5051 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5051 atoms have been selected out of 5051 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5051 atoms have been selected out of 5051 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= 15153 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -12.72353 4.45652 -25.25572 velocity [A/ps] : 0.01010 -0.02007 0.00165 ang. mom. [amu A/ps] : -7426.71615 -73014.26141-163961.04702 kin. ener. [Kcal/mol] : 0.15322 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -12.72353 4.45652 -25.25572 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)=-13685.314 E(kin)=1492.831 temperature=99.152 | | Etotal =-15178.144 grad(E)=1.971 E(BOND)=348.918 E(ANGL)=228.408 | | E(DIHE)=676.442 E(IMPR)=77.252 E(VDW )=828.760 E(ELEC)=-17349.395 | | E(HARM)=0.000 E(CDIH)=1.179 E(NCS )=0.000 E(NOE )=10.293 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 485411 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485808 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485925 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-12313.044 E(kin)=1331.668 temperature=88.448 | | Etotal =-13644.712 grad(E)=16.140 E(BOND)=846.903 E(ANGL)=552.894 | | E(DIHE)=672.044 E(IMPR)=87.928 E(VDW )=776.135 E(ELEC)=-17083.290 | | E(HARM)=486.404 E(CDIH)=1.937 E(NCS )=0.000 E(NOE )=14.334 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-12826.574 E(kin)=1284.510 temperature=85.316 | | Etotal =-14111.083 grad(E)=13.360 E(BOND)=645.843 E(ANGL)=455.346 | | E(DIHE)=676.404 E(IMPR)=85.370 E(VDW )=846.271 E(ELEC)=-17204.081 | | E(HARM)=370.315 E(CDIH)=2.649 E(NCS )=0.000 E(NOE )=10.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=434.758 E(kin)=155.125 temperature=10.303 | | Etotal =355.196 grad(E)=2.355 E(BOND)=86.225 E(ANGL)=75.120 | | E(DIHE)=1.885 E(IMPR)=3.295 E(VDW )=37.485 E(ELEC)=117.914 | | E(HARM)=165.535 E(CDIH)=0.934 E(NCS )=0.000 E(NOE )=1.660 | | 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 486267 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486280 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486058 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-12513.446 E(kin)=1515.825 temperature=100.679 | | Etotal =-14029.271 grad(E)=15.370 E(BOND)=648.860 E(ANGL)=552.812 | | E(DIHE)=677.979 E(IMPR)=93.987 E(VDW )=891.848 E(ELEC)=-17359.342 | | E(HARM)=452.136 E(CDIH)=2.896 E(NCS )=0.000 E(NOE )=9.554 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12386.118 E(kin)=1545.564 temperature=102.655 | | Etotal =-13931.681 grad(E)=14.553 E(BOND)=684.969 E(ANGL)=517.448 | | E(DIHE)=672.865 E(IMPR)=93.561 E(VDW )=846.093 E(ELEC)=-17258.566 | | E(HARM)=495.323 E(CDIH)=2.782 E(NCS )=0.000 E(NOE )=13.843 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=69.855 E(kin)=109.962 temperature=7.304 | | Etotal =129.809 grad(E)=1.585 E(BOND)=80.832 E(ANGL)=56.353 | | E(DIHE)=2.064 E(IMPR)=2.203 E(VDW )=31.621 E(ELEC)=98.262 | | E(HARM)=27.922 E(CDIH)=0.705 E(NCS )=0.000 E(NOE )=2.869 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12606.346 E(kin)=1415.037 temperature=93.985 | | Etotal =-14021.382 grad(E)=13.957 E(BOND)=665.406 E(ANGL)=486.397 | | E(DIHE)=674.635 E(IMPR)=89.466 E(VDW )=846.182 E(ELEC)=-17231.324 | | E(HARM)=432.819 E(CDIH)=2.715 E(NCS )=0.000 E(NOE )=12.322 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=381.376 E(kin)=187.390 temperature=12.446 | | Etotal =282.053 grad(E)=2.094 E(BOND)=85.831 E(ANGL)=73.304 | | E(DIHE)=2.653 E(IMPR)=4.963 E(VDW )=34.677 E(ELEC)=111.900 | | E(HARM)=134.155 E(CDIH)=0.830 E(NCS )=0.000 E(NOE )=2.794 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 485949 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485718 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485599 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-12490.550 E(kin)=1590.582 temperature=105.645 | | Etotal =-14081.132 grad(E)=13.129 E(BOND)=608.786 E(ANGL)=455.485 | | E(DIHE)=678.153 E(IMPR)=92.735 E(VDW )=814.496 E(ELEC)=-17204.633 | | E(HARM)=456.606 E(CDIH)=1.918 E(NCS )=0.000 E(NOE )=15.323 | | 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)=-12493.894 E(kin)=1504.179 temperature=99.906 | | Etotal =-13998.073 grad(E)=14.208 E(BOND)=667.625 E(ANGL)=503.328 | | E(DIHE)=677.786 E(IMPR)=91.919 E(VDW )=866.559 E(ELEC)=-17276.357 | | E(HARM)=454.938 E(CDIH)=3.530 E(NCS )=0.000 E(NOE )=12.598 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.780 E(kin)=92.436 temperature=6.139 | | Etotal =88.652 grad(E)=1.366 E(BOND)=69.514 E(ANGL)=40.345 | | E(DIHE)=1.281 E(IMPR)=2.343 E(VDW )=30.911 E(ELEC)=39.525 | | E(HARM)=3.235 E(CDIH)=1.066 E(NCS )=0.000 E(NOE )=2.356 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12568.862 E(kin)=1444.751 temperature=95.959 | | Etotal =-14013.613 grad(E)=14.040 E(BOND)=666.145 E(ANGL)=492.041 | | E(DIHE)=675.685 E(IMPR)=90.283 E(VDW )=852.974 E(ELEC)=-17246.335 | | E(HARM)=440.192 E(CDIH)=2.987 E(NCS )=0.000 E(NOE )=12.414 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=316.020 E(kin)=167.403 temperature=11.119 | | Etotal =236.170 grad(E)=1.887 E(BOND)=80.766 E(ANGL)=64.719 | | E(DIHE)=2.729 E(IMPR)=4.426 E(VDW )=34.820 E(ELEC)=96.536 | | E(HARM)=110.048 E(CDIH)=0.993 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 | ------------------------------------------------------------------------------- NBONDS: found 485834 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485835 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12550.023 E(kin)=1449.116 temperature=96.249 | | Etotal =-13999.139 grad(E)=14.643 E(BOND)=692.625 E(ANGL)=484.800 | | E(DIHE)=684.225 E(IMPR)=88.923 E(VDW )=846.220 E(ELEC)=-17262.480 | | E(HARM)=447.669 E(CDIH)=4.227 E(NCS )=0.000 E(NOE )=14.653 | | 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)=-12523.752 E(kin)=1514.076 temperature=100.563 | | Etotal =-14037.827 grad(E)=14.178 E(BOND)=655.277 E(ANGL)=483.156 | | E(DIHE)=683.477 E(IMPR)=91.191 E(VDW )=834.827 E(ELEC)=-17259.261 | | E(HARM)=456.530 E(CDIH)=2.850 E(NCS )=0.000 E(NOE )=14.126 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.868 E(kin)=65.272 temperature=4.335 | | Etotal =62.215 grad(E)=0.817 E(BOND)=60.430 E(ANGL)=26.770 | | E(DIHE)=2.137 E(IMPR)=2.207 E(VDW )=11.042 E(ELEC)=30.631 | | E(HARM)=4.580 E(CDIH)=0.962 E(NCS )=0.000 E(NOE )=0.507 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12557.584 E(kin)=1462.082 temperature=97.110 | | Etotal =-14019.666 grad(E)=14.075 E(BOND)=663.428 E(ANGL)=489.819 | | E(DIHE)=677.633 E(IMPR)=90.510 E(VDW )=848.438 E(ELEC)=-17249.566 | | E(HARM)=444.277 E(CDIH)=2.953 E(NCS )=0.000 E(NOE )=12.842 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=274.478 E(kin)=151.605 temperature=10.069 | | Etotal =207.147 grad(E)=1.685 E(BOND)=76.338 E(ANGL)=57.753 | | E(DIHE)=4.255 E(IMPR)=4.008 E(VDW )=31.647 E(ELEC)=85.178 | | E(HARM)=95.594 E(CDIH)=0.987 E(NCS )=0.000 E(NOE )=2.433 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -12.72490 4.46057 -25.25961 velocity [A/ps] : -0.01286 0.02134 -0.00814 ang. mom. [amu A/ps] : -4106.61068 -39449.34738 80497.48510 kin. ener. [Kcal/mol] : 0.20730 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: 5051 atoms have been selected out of 5051 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5051 atoms have been selected out of 5051 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5051 atoms have been selected out of 5051 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1934 atoms have been selected out of 5051 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5051 atoms have been selected out of 5051 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5051 atoms have been selected out of 5051 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5051 atoms have been selected out of 5051 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= 15153 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -12.72490 4.46057 -25.25961 velocity [A/ps] : 0.03037 0.00568 0.01342 ang. mom. [amu A/ps] : 30140.55181 -63299.89183 304338.45360 kin. ener. [Kcal/mol] : 0.34244 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -12.72490 4.46057 -25.25961 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)=-11434.417 E(kin)=3012.392 temperature=200.080 | | Etotal =-14446.809 grad(E)=14.381 E(BOND)=692.625 E(ANGL)=484.800 | | E(DIHE)=684.225 E(IMPR)=88.923 E(VDW )=846.220 E(ELEC)=-17262.480 | | E(HARM)=0.000 E(CDIH)=4.227 E(NCS )=0.000 E(NOE )=14.653 | | 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 485969 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486370 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-9456.053 E(kin)=2834.029 temperature=188.233 | | Etotal =-12290.082 grad(E)=23.498 E(BOND)=1331.950 E(ANGL)=904.549 | | E(DIHE)=675.561 E(IMPR)=96.748 E(VDW )=789.120 E(ELEC)=-17025.146 | | E(HARM)=911.399 E(CDIH)=4.598 E(NCS )=0.000 E(NOE )=21.139 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10224.955 E(kin)=2688.380 temperature=178.559 | | Etotal =-12913.334 grad(E)=21.201 E(BOND)=1094.077 E(ANGL)=774.028 | | E(DIHE)=679.871 E(IMPR)=91.907 E(VDW )=877.024 E(ELEC)=-17172.676 | | E(HARM)=721.366 E(CDIH)=4.808 E(NCS )=0.000 E(NOE )=16.261 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=642.280 E(kin)=193.457 temperature=12.849 | | Etotal =534.483 grad(E)=1.897 E(BOND)=106.541 E(ANGL)=94.994 | | E(DIHE)=3.783 E(IMPR)=2.734 E(VDW )=56.264 E(ELEC)=125.184 | | E(HARM)=315.693 E(CDIH)=1.235 E(NCS )=0.000 E(NOE )=2.422 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 486752 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486907 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-9603.353 E(kin)=3019.138 temperature=200.528 | | Etotal =-12622.491 grad(E)=23.402 E(BOND)=1152.643 E(ANGL)=919.557 | | E(DIHE)=679.381 E(IMPR)=98.789 E(VDW )=908.823 E(ELEC)=-17220.003 | | E(HARM)=820.659 E(CDIH)=5.702 E(NCS )=0.000 E(NOE )=11.960 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9507.345 E(kin)=3041.802 temperature=202.033 | | Etotal =-12549.147 grad(E)=22.625 E(BOND)=1186.883 E(ANGL)=855.713 | | E(DIHE)=677.162 E(IMPR)=96.439 E(VDW )=846.667 E(ELEC)=-17102.310 | | E(HARM)=868.057 E(CDIH)=4.681 E(NCS )=0.000 E(NOE )=17.561 | | 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)=48.903 E(kin)=105.678 temperature=7.019 | | Etotal =115.629 grad(E)=1.088 E(BOND)=76.590 E(ANGL)=61.309 | | E(DIHE)=2.540 E(IMPR)=1.813 E(VDW )=33.241 E(ELEC)=72.086 | | E(HARM)=22.218 E(CDIH)=1.044 E(NCS )=0.000 E(NOE )=2.819 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9866.150 E(kin)=2865.091 temperature=190.296 | | Etotal =-12731.241 grad(E)=21.913 E(BOND)=1140.480 E(ANGL)=814.870 | | E(DIHE)=678.516 E(IMPR)=94.173 E(VDW )=861.846 E(ELEC)=-17137.493 | | E(HARM)=794.712 E(CDIH)=4.744 E(NCS )=0.000 E(NOE )=16.911 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=579.826 E(kin)=235.634 temperature=15.651 | | Etotal =427.410 grad(E)=1.702 E(BOND)=103.739 E(ANGL)=89.774 | | E(DIHE)=3.495 E(IMPR)=3.243 E(VDW )=48.638 E(ELEC)=108.035 | | E(HARM)=235.494 E(CDIH)=1.145 E(NCS )=0.000 E(NOE )=2.707 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 486633 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486480 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-9473.932 E(kin)=3005.858 temperature=199.646 | | Etotal =-12479.790 grad(E)=22.725 E(BOND)=1194.859 E(ANGL)=843.826 | | E(DIHE)=681.211 E(IMPR)=92.490 E(VDW )=855.135 E(ELEC)=-17037.920 | | E(HARM)=862.787 E(CDIH)=8.359 E(NCS )=0.000 E(NOE )=19.464 | | 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)=-9563.581 E(kin)=2988.819 temperature=198.514 | | Etotal =-12552.400 grad(E)=22.457 E(BOND)=1172.286 E(ANGL)=861.635 | | E(DIHE)=682.308 E(IMPR)=95.976 E(VDW )=892.660 E(ELEC)=-17098.709 | | E(HARM)=819.468 E(CDIH)=4.821 E(NCS )=0.000 E(NOE )=17.156 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.266 E(kin)=92.878 temperature=6.169 | | Etotal =104.395 grad(E)=0.994 E(BOND)=66.700 E(ANGL)=45.326 | | E(DIHE)=3.932 E(IMPR)=2.309 E(VDW )=15.256 E(ELEC)=44.278 | | E(HARM)=23.756 E(CDIH)=2.459 E(NCS )=0.000 E(NOE )=2.217 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9765.293 E(kin)=2906.334 temperature=193.036 | | Etotal =-12671.627 grad(E)=22.094 E(BOND)=1151.082 E(ANGL)=830.459 | | E(DIHE)=679.780 E(IMPR)=94.774 E(VDW )=872.117 E(ELEC)=-17124.565 | | E(HARM)=802.964 E(CDIH)=4.770 E(NCS )=0.000 E(NOE )=16.993 | | 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 150 steps ----------------------- | E(kin)+E(total)=495.105 E(kin)=208.070 temperature=13.820 | | Etotal =364.042 grad(E)=1.525 E(BOND)=94.246 E(ANGL)=80.893 | | E(DIHE)=4.061 E(IMPR)=3.084 E(VDW )=43.194 E(ELEC)=93.642 | | E(HARM)=193.121 E(CDIH)=1.700 E(NCS )=0.000 E(NOE )=2.557 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 486426 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486285 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485976 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9672.502 E(kin)=3087.666 temperature=205.079 | | Etotal =-12760.169 grad(E)=21.451 E(BOND)=1137.305 E(ANGL)=762.355 | | E(DIHE)=688.615 E(IMPR)=92.231 E(VDW )=894.438 E(ELEC)=-17135.283 | | E(HARM)=777.043 E(CDIH)=4.877 E(NCS )=0.000 E(NOE )=18.251 | | 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)=-9585.750 E(kin)=3046.424 temperature=202.340 | | Etotal =-12632.174 grad(E)=22.376 E(BOND)=1163.036 E(ANGL)=835.953 | | E(DIHE)=687.034 E(IMPR)=91.393 E(VDW )=852.346 E(ELEC)=-17096.292 | | E(HARM)=813.528 E(CDIH)=4.881 E(NCS )=0.000 E(NOE )=15.947 | | 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)=59.448 E(kin)=66.332 temperature=4.406 | | Etotal =80.638 grad(E)=0.695 E(BOND)=59.998 E(ANGL)=36.545 | | E(DIHE)=3.673 E(IMPR)=2.007 E(VDW )=23.629 E(ELEC)=48.223 | | E(HARM)=21.543 E(CDIH)=1.580 E(NCS )=0.000 E(NOE )=1.455 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-9720.408 E(kin)=2941.356 temperature=195.362 | | Etotal =-12661.764 grad(E)=22.165 E(BOND)=1154.070 E(ANGL)=831.832 | | E(DIHE)=681.594 E(IMPR)=93.929 E(VDW )=867.174 E(ELEC)=-17117.497 | | E(HARM)=805.605 E(CDIH)=4.798 E(NCS )=0.000 E(NOE )=16.731 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=436.778 E(kin)=193.001 temperature=12.819 | | Etotal =318.296 grad(E)=1.371 E(BOND)=87.112 E(ANGL)=72.439 | | E(DIHE)=5.060 E(IMPR)=3.207 E(VDW )=40.152 E(ELEC)=85.486 | | E(HARM)=167.657 E(CDIH)=1.672 E(NCS )=0.000 E(NOE )=2.374 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -12.72226 4.46138 -25.26262 velocity [A/ps] : -0.01192 -0.02461 -0.03838 ang. mom. [amu A/ps] :-100451.83112 33421.16474 43910.63233 kin. ener. [Kcal/mol] : 0.67017 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: 5051 atoms have been selected out of 5051 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5051 atoms have been selected out of 5051 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5051 atoms have been selected out of 5051 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1934 atoms have been selected out of 5051 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5051 atoms have been selected out of 5051 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5051 atoms have been selected out of 5051 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5051 atoms have been selected out of 5051 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= 15153 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -12.72226 4.46138 -25.26262 velocity [A/ps] : -0.02835 0.00663 0.00422 ang. mom. [amu A/ps] : 176435.63101 24269.53884-132078.02123 kin. ener. [Kcal/mol] : 0.26124 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -12.72226 4.46138 -25.26262 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)=-8942.725 E(kin)=4594.487 temperature=305.161 | | Etotal =-13537.212 grad(E)=21.021 E(BOND)=1137.305 E(ANGL)=762.355 | | E(DIHE)=688.615 E(IMPR)=92.231 E(VDW )=894.438 E(ELEC)=-17135.283 | | E(HARM)=0.000 E(CDIH)=4.877 E(NCS )=0.000 E(NOE )=18.251 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 486013 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486502 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-6445.396 E(kin)=4306.004 temperature=286.000 | | Etotal =-10751.400 grad(E)=29.344 E(BOND)=1803.488 E(ANGL)=1245.339 | | E(DIHE)=682.512 E(IMPR)=99.876 E(VDW )=777.814 E(ELEC)=-16662.006 | | E(HARM)=1270.293 E(CDIH)=8.727 E(NCS )=0.000 E(NOE )=22.555 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7477.649 E(kin)=4105.881 temperature=272.708 | | Etotal =-11583.530 grad(E)=26.967 E(BOND)=1560.391 E(ANGL)=1093.497 | | E(DIHE)=684.919 E(IMPR)=94.434 E(VDW )=859.834 E(ELEC)=-16895.258 | | E(HARM)=993.382 E(CDIH)=5.967 E(NCS )=0.000 E(NOE )=19.305 | | 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)=834.751 E(kin)=224.104 temperature=14.885 | | Etotal =728.313 grad(E)=1.755 E(BOND)=136.615 E(ANGL)=108.170 | | E(DIHE)=2.360 E(IMPR)=2.880 E(VDW )=53.739 E(ELEC)=164.273 | | E(HARM)=430.871 E(CDIH)=2.086 E(NCS )=0.000 E(NOE )=1.311 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 486763 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486773 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486772 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-6503.478 E(kin)=4484.469 temperature=297.854 | | Etotal =-10987.947 grad(E)=29.498 E(BOND)=1707.435 E(ANGL)=1293.046 | | E(DIHE)=694.990 E(IMPR)=97.520 E(VDW )=991.059 E(ELEC)=-16963.581 | | E(HARM)=1165.339 E(CDIH)=4.777 E(NCS )=0.000 E(NOE )=21.468 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6459.708 E(kin)=4532.486 temperature=301.043 | | Etotal =-10992.195 grad(E)=28.659 E(BOND)=1705.996 E(ANGL)=1218.459 | | E(DIHE)=689.559 E(IMPR)=99.440 E(VDW )=891.852 E(ELEC)=-16795.624 | | E(HARM)=1170.214 E(CDIH)=5.374 E(NCS )=0.000 E(NOE )=22.537 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.808 E(kin)=109.109 temperature=7.247 | | Etotal =110.814 grad(E)=0.984 E(BOND)=75.229 E(ANGL)=67.075 | | E(DIHE)=3.327 E(IMPR)=2.429 E(VDW )=81.335 E(ELEC)=100.369 | | E(HARM)=23.307 E(CDIH)=1.947 E(NCS )=0.000 E(NOE )=2.055 | | E(COUP)=0.000 E(CARB)=0.000 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)=-6968.679 E(kin)=4319.184 temperature=286.875 | | Etotal =-11287.862 grad(E)=27.813 E(BOND)=1633.194 E(ANGL)=1155.978 | | E(DIHE)=687.239 E(IMPR)=96.937 E(VDW )=875.843 E(ELEC)=-16845.441 | | E(HARM)=1081.798 E(CDIH)=5.670 E(NCS )=0.000 E(NOE )=20.921 | | E(COUP)=0.000 E(CARB)=0.000 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)=779.719 E(kin)=276.698 temperature=18.378 | | Etotal =598.982 grad(E)=1.655 E(BOND)=132.143 E(ANGL)=109.562 | | E(DIHE)=3.702 E(IMPR)=3.655 E(VDW )=70.767 E(ELEC)=144.954 | | E(HARM)=317.669 E(CDIH)=2.040 E(NCS )=0.000 E(NOE )=2.362 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 486853 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486861 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486861 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-6483.110 E(kin)=4480.017 temperature=297.558 | | Etotal =-10963.127 grad(E)=28.576 E(BOND)=1721.247 E(ANGL)=1211.752 | | E(DIHE)=691.246 E(IMPR)=109.224 E(VDW )=882.327 E(ELEC)=-16796.922 | | E(HARM)=1194.468 E(CDIH)=5.438 E(NCS )=0.000 E(NOE )=18.093 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6520.595 E(kin)=4511.730 temperature=299.664 | | Etotal =-11032.325 grad(E)=28.496 E(BOND)=1695.288 E(ANGL)=1219.225 | | E(DIHE)=697.650 E(IMPR)=104.887 E(VDW )=899.699 E(ELEC)=-16842.456 | | E(HARM)=1165.793 E(CDIH)=6.168 E(NCS )=0.000 E(NOE )=21.422 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.781 E(kin)=87.020 temperature=5.780 | | Etotal =89.154 grad(E)=0.803 E(BOND)=58.518 E(ANGL)=50.956 | | E(DIHE)=4.781 E(IMPR)=3.758 E(VDW )=33.830 E(ELEC)=41.532 | | E(HARM)=16.696 E(CDIH)=2.137 E(NCS )=0.000 E(NOE )=5.364 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6819.318 E(kin)=4383.366 temperature=291.138 | | Etotal =-11202.683 grad(E)=28.041 E(BOND)=1653.892 E(ANGL)=1177.060 | | E(DIHE)=690.709 E(IMPR)=99.587 E(VDW )=883.795 E(ELEC)=-16844.446 | | E(HARM)=1109.796 E(CDIH)=5.836 E(NCS )=0.000 E(NOE )=21.088 | | 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 150 steps ----------------------- | E(kin)+E(total)=670.882 E(kin)=248.604 temperature=16.512 | | Etotal =506.307 grad(E)=1.465 E(BOND)=116.788 E(ANGL)=98.777 | | E(DIHE)=6.391 E(IMPR)=5.259 E(VDW )=62.021 E(ELEC)=120.767 | | E(HARM)=262.558 E(CDIH)=2.086 E(NCS )=0.000 E(NOE )=3.656 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 486651 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486468 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6618.617 E(kin)=4707.691 temperature=312.680 | | Etotal =-11326.308 grad(E)=27.260 E(BOND)=1606.929 E(ANGL)=1105.783 | | E(DIHE)=696.788 E(IMPR)=110.320 E(VDW )=878.813 E(ELEC)=-16839.377 | | E(HARM)=1078.058 E(CDIH)=5.775 E(NCS )=0.000 E(NOE )=30.602 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6516.938 E(kin)=4544.706 temperature=301.854 | | Etotal =-11061.644 grad(E)=28.461 E(BOND)=1686.688 E(ANGL)=1213.274 | | E(DIHE)=694.782 E(IMPR)=106.478 E(VDW )=869.348 E(ELEC)=-16803.401 | | E(HARM)=1139.578 E(CDIH)=5.915 E(NCS )=0.000 E(NOE )=25.695 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.476 E(kin)=66.081 temperature=4.389 | | Etotal =90.533 grad(E)=0.493 E(BOND)=64.712 E(ANGL)=41.245 | | E(DIHE)=3.035 E(IMPR)=5.268 E(VDW )=22.165 E(ELEC)=56.842 | | E(HARM)=33.267 E(CDIH)=1.923 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 200 steps ----------------------------- | E(kin)+E(total)=-6743.723 E(kin)=4423.701 temperature=293.817 | | Etotal =-11167.423 grad(E)=28.146 E(BOND)=1662.091 E(ANGL)=1186.113 | | E(DIHE)=691.727 E(IMPR)=101.310 E(VDW )=880.183 E(ELEC)=-16834.185 | | E(HARM)=1117.241 E(CDIH)=5.856 E(NCS )=0.000 E(NOE )=22.240 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=596.045 E(kin)=228.747 temperature=15.193 | | Etotal =445.015 grad(E)=1.305 E(BOND)=107.136 E(ANGL)=89.380 | | E(DIHE)=6.004 E(IMPR)=6.049 E(VDW )=55.199 E(ELEC)=109.828 | | E(HARM)=228.354 E(CDIH)=2.047 E(NCS )=0.000 E(NOE )=4.042 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -12.72438 4.46126 -25.26104 velocity [A/ps] : 0.00203 -0.02437 0.00313 ang. mom. [amu A/ps] : 19314.00652 28016.23193 -13579.22977 kin. ener. [Kcal/mol] : 0.18342 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: 5051 atoms have been selected out of 5051 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5051 atoms have been selected out of 5051 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5051 atoms have been selected out of 5051 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1934 atoms have been selected out of 5051 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5051 atoms have been selected out of 5051 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5051 atoms have been selected out of 5051 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5051 atoms have been selected out of 5051 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= 15153 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -12.72438 4.46126 -25.26104 velocity [A/ps] : 0.02878 -0.00312 0.03258 ang. mom. [amu A/ps] :-172727.72164 122747.46543-149981.81094 kin. ener. [Kcal/mol] : 0.57323 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -12.72438 4.46126 -25.26104 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)=-6474.466 E(kin)=5929.901 temperature=393.858 | | Etotal =-12404.367 grad(E)=26.832 E(BOND)=1606.929 E(ANGL)=1105.783 | | E(DIHE)=696.788 E(IMPR)=110.320 E(VDW )=878.813 E(ELEC)=-16839.377 | | E(HARM)=0.000 E(CDIH)=5.775 E(NCS )=0.000 E(NOE )=30.602 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 486533 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486991 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487506 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-3314.246 E(kin)=5823.302 temperature=386.777 | | Etotal =-9137.548 grad(E)=34.381 E(BOND)=2343.773 E(ANGL)=1626.384 | | E(DIHE)=694.163 E(IMPR)=117.497 E(VDW )=691.998 E(ELEC)=-16269.009 | | E(HARM)=1619.632 E(CDIH)=8.549 E(NCS )=0.000 E(NOE )=29.463 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4674.619 E(kin)=5504.971 temperature=365.634 | | Etotal =-10179.590 grad(E)=31.922 E(BOND)=2041.090 E(ANGL)=1446.782 | | E(DIHE)=693.443 E(IMPR)=112.493 E(VDW )=823.057 E(ELEC)=-16589.201 | | E(HARM)=1259.587 E(CDIH)=6.886 E(NCS )=0.000 E(NOE )=26.273 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1044.802 E(kin)=231.232 temperature=15.358 | | Etotal =930.155 grad(E)=1.699 E(BOND)=151.191 E(ANGL)=128.532 | | E(DIHE)=3.591 E(IMPR)=4.967 E(VDW )=74.826 E(ELEC)=227.800 | | E(HARM)=561.492 E(CDIH)=2.560 E(NCS )=0.000 E(NOE )=5.300 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 487503 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487205 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486855 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-3390.669 E(kin)=5951.560 temperature=395.296 | | Etotal =-9342.229 grad(E)=34.687 E(BOND)=2262.966 E(ANGL)=1702.967 | | E(DIHE)=688.140 E(IMPR)=111.089 E(VDW )=926.521 E(ELEC)=-16551.575 | | E(HARM)=1477.836 E(CDIH)=7.390 E(NCS )=0.000 E(NOE )=32.437 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3349.004 E(kin)=6039.238 temperature=401.120 | | Etotal =-9388.242 grad(E)=33.835 E(BOND)=2249.948 E(ANGL)=1596.355 | | E(DIHE)=693.762 E(IMPR)=112.196 E(VDW )=841.853 E(ELEC)=-16407.111 | | E(HARM)=1491.507 E(CDIH)=8.726 E(NCS )=0.000 E(NOE )=24.522 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=56.705 E(kin)=102.006 temperature=6.775 | | Etotal =112.087 grad(E)=0.792 E(BOND)=83.945 E(ANGL)=68.076 | | E(DIHE)=2.116 E(IMPR)=2.991 E(VDW )=76.187 E(ELEC)=100.889 | | E(HARM)=31.974 E(CDIH)=2.721 E(NCS )=0.000 E(NOE )=8.054 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4011.811 E(kin)=5772.104 temperature=383.377 | | Etotal =-9783.916 grad(E)=32.879 E(BOND)=2145.519 E(ANGL)=1521.568 | | E(DIHE)=693.602 E(IMPR)=112.344 E(VDW )=832.455 E(ELEC)=-16498.156 | | E(HARM)=1375.547 E(CDIH)=7.806 E(NCS )=0.000 E(NOE )=25.398 | | 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 100 steps ----------------------- | E(kin)+E(total)=993.341 E(kin)=321.399 temperature=21.347 | | Etotal =771.644 grad(E)=1.635 E(BOND)=160.805 E(ANGL)=127.163 | | E(DIHE)=2.952 E(IMPR)=4.102 E(VDW )=76.092 E(ELEC)=198.305 | | E(HARM)=414.240 E(CDIH)=2.797 E(NCS )=0.000 E(NOE )=6.874 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 486639 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486559 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486642 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-3383.942 E(kin)=6013.472 temperature=399.408 | | Etotal =-9397.414 grad(E)=33.708 E(BOND)=2216.137 E(ANGL)=1561.600 | | E(DIHE)=687.171 E(IMPR)=115.274 E(VDW )=829.808 E(ELEC)=-16324.205 | | E(HARM)=1485.856 E(CDIH)=5.923 E(NCS )=0.000 E(NOE )=25.021 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3424.991 E(kin)=6021.554 temperature=399.945 | | Etotal =-9446.545 grad(E)=33.661 E(BOND)=2219.244 E(ANGL)=1561.491 | | E(DIHE)=690.669 E(IMPR)=106.804 E(VDW )=854.881 E(ELEC)=-16350.583 | | E(HARM)=1439.710 E(CDIH)=7.092 E(NCS )=0.000 E(NOE )=24.147 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.865 E(kin)=79.542 temperature=5.283 | | Etotal =81.297 grad(E)=0.641 E(BOND)=59.913 E(ANGL)=53.058 | | E(DIHE)=4.260 E(IMPR)=5.740 E(VDW )=49.518 E(ELEC)=77.830 | | E(HARM)=35.030 E(CDIH)=2.479 E(NCS )=0.000 E(NOE )=2.372 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3816.205 E(kin)=5855.254 temperature=388.900 | | Etotal =-9671.459 grad(E)=33.140 E(BOND)=2170.094 E(ANGL)=1534.876 | | E(DIHE)=692.625 E(IMPR)=110.497 E(VDW )=839.930 E(ELEC)=-16448.965 | | E(HARM)=1396.935 E(CDIH)=7.568 E(NCS )=0.000 E(NOE )=24.981 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=857.022 E(kin)=291.207 temperature=19.342 | | Etotal =651.500 grad(E)=1.433 E(BOND)=140.154 E(ANGL)=109.876 | | E(DIHE)=3.711 E(IMPR)=5.387 E(VDW )=69.204 E(ELEC)=181.866 | | E(HARM)=340.177 E(CDIH)=2.716 E(NCS )=0.000 E(NOE )=5.807 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 486567 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486817 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486833 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3494.426 E(kin)=6202.723 temperature=411.978 | | Etotal =-9697.149 grad(E)=32.702 E(BOND)=2167.744 E(ANGL)=1482.769 | | E(DIHE)=697.201 E(IMPR)=110.514 E(VDW )=911.515 E(ELEC)=-16473.543 | | E(HARM)=1363.270 E(CDIH)=9.364 E(NCS )=0.000 E(NOE )=34.019 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3400.613 E(kin)=6044.872 temperature=401.494 | | Etotal =-9445.485 grad(E)=33.686 E(BOND)=2222.557 E(ANGL)=1574.410 | | E(DIHE)=694.087 E(IMPR)=110.340 E(VDW )=852.528 E(ELEC)=-16405.432 | | E(HARM)=1469.928 E(CDIH)=8.869 E(NCS )=0.000 E(NOE )=27.226 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.955 E(kin)=74.302 temperature=4.935 | | Etotal =93.837 grad(E)=0.555 E(BOND)=65.596 E(ANGL)=49.018 | | E(DIHE)=3.653 E(IMPR)=2.013 E(VDW )=29.576 E(ELEC)=68.766 | | E(HARM)=41.760 E(CDIH)=2.886 E(NCS )=0.000 E(NOE )=3.729 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3712.307 E(kin)=5902.659 temperature=392.048 | | Etotal =-9614.966 grad(E)=33.276 E(BOND)=2183.210 E(ANGL)=1544.759 | | E(DIHE)=692.990 E(IMPR)=110.458 E(VDW )=843.080 E(ELEC)=-16438.082 | | E(HARM)=1415.183 E(CDIH)=7.893 E(NCS )=0.000 E(NOE )=25.542 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=763.996 E(kin)=267.811 temperature=17.788 | | Etotal =574.556 grad(E)=1.294 E(BOND)=127.766 E(ANGL)=99.741 | | E(DIHE)=3.750 E(IMPR)=4.773 E(VDW )=61.970 E(ELEC)=162.308 | | E(HARM)=297.027 E(CDIH)=2.817 E(NCS )=0.000 E(NOE )=5.451 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -12.72741 4.46274 -25.25909 velocity [A/ps] : 0.00419 -0.03600 0.01278 ang. mom. [amu A/ps] : -24363.53023 191601.58190 -25234.41048 kin. ener. [Kcal/mol] : 0.44573 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: 5051 atoms have been selected out of 5051 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5051 atoms have been selected out of 5051 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5051 atoms have been selected out of 5051 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1934 atoms have been selected out of 5051 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5051 atoms have been selected out of 5051 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5051 atoms have been selected out of 5051 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5051 atoms have been selected out of 5051 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= 15153 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -12.72741 4.46274 -25.25909 velocity [A/ps] : -0.02076 -0.01202 -0.05413 ang. mom. [amu A/ps] : 64397.04673 -78308.12020 205929.94067 kin. ener. [Kcal/mol] : 1.05789 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -12.72741 4.46274 -25.25909 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)=-3572.716 E(kin)=7487.703 temperature=497.325 | | Etotal =-11060.419 grad(E)=32.273 E(BOND)=2167.744 E(ANGL)=1482.769 | | E(DIHE)=697.201 E(IMPR)=110.514 E(VDW )=911.515 E(ELEC)=-16473.543 | | E(HARM)=0.000 E(CDIH)=9.364 E(NCS )=0.000 E(NOE )=34.019 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 486973 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487143 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487482 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-282.772 E(kin)=7389.912 temperature=490.830 | | Etotal =-7672.684 grad(E)=38.174 E(BOND)=2768.500 E(ANGL)=2029.785 | | E(DIHE)=688.738 E(IMPR)=125.499 E(VDW )=782.831 E(ELEC)=-16084.468 | | E(HARM)=1973.919 E(CDIH)=13.304 E(NCS )=0.000 E(NOE )=29.207 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1731.138 E(kin)=6988.010 temperature=464.136 | | Etotal =-8719.148 grad(E)=36.561 E(BOND)=2567.998 E(ANGL)=1811.715 | | E(DIHE)=690.451 E(IMPR)=117.135 E(VDW )=845.912 E(ELEC)=-16297.083 | | E(HARM)=1504.014 E(CDIH)=10.689 E(NCS )=0.000 E(NOE )=30.021 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1115.096 E(kin)=264.866 temperature=17.592 | | Etotal =1018.081 grad(E)=1.715 E(BOND)=173.489 E(ANGL)=157.660 | | E(DIHE)=5.150 E(IMPR)=4.894 E(VDW )=58.582 E(ELEC)=136.624 | | E(HARM)=680.157 E(CDIH)=2.985 E(NCS )=0.000 E(NOE )=3.960 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 487859 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488123 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488163 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-201.928 E(kin)=7463.860 temperature=495.741 | | Etotal =-7665.788 grad(E)=39.308 E(BOND)=2809.788 E(ANGL)=2106.089 | | E(DIHE)=673.491 E(IMPR)=123.754 E(VDW )=969.412 E(ELEC)=-16166.222 | | E(HARM)=1775.589 E(CDIH)=7.357 E(NCS )=0.000 E(NOE )=34.954 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-226.149 E(kin)=7519.741 temperature=499.453 | | Etotal =-7745.890 grad(E)=38.490 E(BOND)=2800.258 E(ANGL)=1982.794 | | E(DIHE)=681.854 E(IMPR)=122.256 E(VDW )=826.636 E(ELEC)=-15993.611 | | E(HARM)=1788.780 E(CDIH)=11.053 E(NCS )=0.000 E(NOE )=34.091 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.702 E(kin)=93.363 temperature=6.201 | | Etotal =94.408 grad(E)=0.743 E(BOND)=75.233 E(ANGL)=79.355 | | E(DIHE)=5.334 E(IMPR)=2.570 E(VDW )=59.931 E(ELEC)=91.852 | | E(HARM)=60.249 E(CDIH)=4.091 E(NCS )=0.000 E(NOE )=5.568 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-978.644 E(kin)=7253.875 temperature=481.795 | | Etotal =-8232.519 grad(E)=37.525 E(BOND)=2684.128 E(ANGL)=1897.255 | | E(DIHE)=686.152 E(IMPR)=119.695 E(VDW )=836.274 E(ELEC)=-16145.347 | | E(HARM)=1646.397 E(CDIH)=10.871 E(NCS )=0.000 E(NOE )=32.056 | | 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 100 steps ----------------------- | E(kin)+E(total)=1090.057 E(kin)=331.843 temperature=22.041 | | Etotal =871.498 grad(E)=1.636 E(BOND)=177.103 E(ANGL)=151.307 | | E(DIHE)=6.780 E(IMPR)=4.673 E(VDW )=60.039 E(ELEC)=191.247 | | E(HARM)=503.383 E(CDIH)=3.586 E(NCS )=0.000 E(NOE )=5.243 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 488222 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488154 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487926 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-294.564 E(kin)=7409.810 temperature=492.151 | | Etotal =-7704.374 grad(E)=38.582 E(BOND)=2797.621 E(ANGL)=2007.595 | | E(DIHE)=678.270 E(IMPR)=127.173 E(VDW )=860.729 E(ELEC)=-15982.596 | | E(HARM)=1773.819 E(CDIH)=8.463 E(NCS )=0.000 E(NOE )=24.554 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-348.053 E(kin)=7539.304 temperature=500.752 | | Etotal =-7887.358 grad(E)=38.247 E(BOND)=2766.350 E(ANGL)=1950.418 | | E(DIHE)=676.376 E(IMPR)=121.436 E(VDW )=905.492 E(ELEC)=-16113.432 | | E(HARM)=1771.653 E(CDIH)=9.350 E(NCS )=0.000 E(NOE )=25.000 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=64.923 E(kin)=106.189 temperature=7.053 | | Etotal =108.964 grad(E)=0.650 E(BOND)=58.064 E(ANGL)=71.086 | | E(DIHE)=2.294 E(IMPR)=4.458 E(VDW )=37.762 E(ELEC)=63.304 | | E(HARM)=11.475 E(CDIH)=3.028 E(NCS )=0.000 E(NOE )=3.815 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-768.447 E(kin)=7349.018 temperature=488.114 | | Etotal =-8117.465 grad(E)=37.766 E(BOND)=2711.535 E(ANGL)=1914.976 | | E(DIHE)=682.894 E(IMPR)=120.276 E(VDW )=859.346 E(ELEC)=-16134.709 | | E(HARM)=1688.149 E(CDIH)=10.364 E(NCS )=0.000 E(NOE )=29.704 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=939.106 E(kin)=308.668 temperature=20.501 | | Etotal =732.647 grad(E)=1.428 E(BOND)=153.416 E(ANGL)=132.571 | | E(DIHE)=7.323 E(IMPR)=4.675 E(VDW )=62.794 E(ELEC)=161.077 | | E(HARM)=415.283 E(CDIH)=3.485 E(NCS )=0.000 E(NOE )=5.852 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 487805 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487373 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487143 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-391.038 E(kin)=7689.993 temperature=510.761 | | Etotal =-8081.031 grad(E)=37.478 E(BOND)=2714.671 E(ANGL)=1908.680 | | E(DIHE)=702.731 E(IMPR)=129.406 E(VDW )=821.562 E(ELEC)=-16094.240 | | E(HARM)=1695.590 E(CDIH)=9.343 E(NCS )=0.000 E(NOE )=31.227 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-323.294 E(kin)=7551.827 temperature=501.584 | | Etotal =-7875.120 grad(E)=38.215 E(BOND)=2758.724 E(ANGL)=1952.083 | | E(DIHE)=687.492 E(IMPR)=124.416 E(VDW )=855.326 E(ELEC)=-16050.383 | | E(HARM)=1757.022 E(CDIH)=9.599 E(NCS )=0.000 E(NOE )=30.601 | | 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)=35.576 E(kin)=82.337 temperature=5.469 | | Etotal =90.269 grad(E)=0.534 E(BOND)=73.049 E(ANGL)=61.313 | | E(DIHE)=7.876 E(IMPR)=3.149 E(VDW )=10.025 E(ELEC)=42.980 | | E(HARM)=20.849 E(CDIH)=1.969 E(NCS )=0.000 E(NOE )=2.062 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-657.158 E(kin)=7399.720 temperature=491.481 | | Etotal =-8056.879 grad(E)=37.878 E(BOND)=2723.332 E(ANGL)=1924.252 | | E(DIHE)=684.043 E(IMPR)=121.311 E(VDW )=858.341 E(ELEC)=-16113.627 | | E(HARM)=1705.367 E(CDIH)=10.173 E(NCS )=0.000 E(NOE )=29.928 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=836.009 E(kin)=284.366 temperature=18.887 | | Etotal =644.692 grad(E)=1.280 E(BOND)=139.298 E(ANGL)=119.914 | | E(DIHE)=7.726 E(IMPR)=4.700 E(VDW )=54.640 E(ELEC)=145.789 | | E(HARM)=361.031 E(CDIH)=3.192 E(NCS )=0.000 E(NOE )=5.186 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -12.72701 4.46414 -25.25856 velocity [A/ps] : -0.05063 -0.01142 0.04098 ang. mom. [amu A/ps] :-100704.41814 487.59563-279933.24318 kin. ener. [Kcal/mol] : 1.31975 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: 5051 atoms have been selected out of 5051 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5051 atoms have been selected out of 5051 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5051 atoms have been selected out of 5051 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 5051 atoms have been selected out of 5051 SELRPN: 5051 atoms have been selected out of 5051 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 5051 SELRPN: 0 atoms have been selected out of 5051 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 5051 atoms have been selected out of 5051 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5051 atoms have been selected out of 5051 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5051 atoms have been selected out of 5051 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5051 atoms have been selected out of 5051 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= 15153 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -12.72701 4.46414 -25.25856 velocity [A/ps] : 0.00542 0.00618 -0.00103 ang. mom. [amu A/ps] :-169215.22265-160517.92044 120849.30587 kin. ener. [Kcal/mol] : 0.02068 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -12.72701 4.46414 -25.25856 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 12460 exclusions, 4145 interactions(1-4) and 8315 GB exclusions NBONDS: found 487164 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)=-791.382 E(kin)=7579.778 temperature=503.441 | | Etotal =-8371.160 grad(E)=37.025 E(BOND)=2714.671 E(ANGL)=1908.680 | | E(DIHE)=2108.192 E(IMPR)=129.406 E(VDW )=821.562 E(ELEC)=-16094.240 | | E(HARM)=0.000 E(CDIH)=9.343 E(NCS )=0.000 E(NOE )=31.227 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 486858 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486828 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487037 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487158 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-943.384 E(kin)=7596.563 temperature=504.555 | | Etotal =-8539.947 grad(E)=36.450 E(BOND)=2530.461 E(ANGL)=2022.671 | | E(DIHE)=1651.359 E(IMPR)=128.359 E(VDW )=634.370 E(ELEC)=-15565.637 | | E(HARM)=0.000 E(CDIH)=11.609 E(NCS )=0.000 E(NOE )=46.861 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-813.791 E(kin)=7546.758 temperature=501.247 | | Etotal =-8360.550 grad(E)=36.775 E(BOND)=2598.987 E(ANGL)=2011.208 | | E(DIHE)=1845.264 E(IMPR)=132.250 E(VDW )=851.969 E(ELEC)=-15850.867 | | E(HARM)=0.000 E(CDIH)=14.851 E(NCS )=0.000 E(NOE )=35.790 | | 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)=66.135 E(kin)=101.937 temperature=6.771 | | Etotal =120.786 grad(E)=0.300 E(BOND)=72.041 E(ANGL)=60.577 | | E(DIHE)=131.487 E(IMPR)=3.270 E(VDW )=125.433 E(ELEC)=189.234 | | E(HARM)=0.000 E(CDIH)=5.857 E(NCS )=0.000 E(NOE )=9.992 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 487421 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487803 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488126 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488445 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488905 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1038.507 E(kin)=7521.316 temperature=499.558 | | Etotal =-8559.824 grad(E)=36.834 E(BOND)=2544.922 E(ANGL)=2178.013 | | E(DIHE)=1583.943 E(IMPR)=162.157 E(VDW )=508.799 E(ELEC)=-15607.539 | | E(HARM)=0.000 E(CDIH)=16.377 E(NCS )=0.000 E(NOE )=53.505 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1027.720 E(kin)=7538.752 temperature=500.716 | | Etotal =-8566.471 grad(E)=36.479 E(BOND)=2549.350 E(ANGL)=2080.996 | | E(DIHE)=1604.521 E(IMPR)=147.649 E(VDW )=568.773 E(ELEC)=-15578.337 | | E(HARM)=0.000 E(CDIH)=13.811 E(NCS )=0.000 E(NOE )=46.765 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.835 E(kin)=71.835 temperature=4.771 | | Etotal =73.355 grad(E)=0.296 E(BOND)=62.722 E(ANGL)=45.360 | | E(DIHE)=18.558 E(IMPR)=8.754 E(VDW )=48.752 E(ELEC)=36.489 | | E(HARM)=0.000 E(CDIH)=4.035 E(NCS )=0.000 E(NOE )=5.808 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-920.756 E(kin)=7542.755 temperature=500.982 | | Etotal =-8463.510 grad(E)=36.627 E(BOND)=2574.169 E(ANGL)=2046.102 | | E(DIHE)=1724.892 E(IMPR)=139.949 E(VDW )=710.371 E(ELEC)=-15714.602 | | E(HARM)=0.000 E(CDIH)=14.331 E(NCS )=0.000 E(NOE )=41.277 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=120.605 E(kin)=88.271 temperature=5.863 | | Etotal =143.478 grad(E)=0.333 E(BOND)=71.957 E(ANGL)=63.884 | | E(DIHE)=152.663 E(IMPR)=10.146 E(VDW )=170.602 E(ELEC)=192.714 | | E(HARM)=0.000 E(CDIH)=5.056 E(NCS )=0.000 E(NOE )=9.844 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 489518 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 490502 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 491358 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 492406 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1393.090 E(kin)=7510.544 temperature=498.842 | | Etotal =-8903.634 grad(E)=36.211 E(BOND)=2448.615 E(ANGL)=2120.903 | | E(DIHE)=1534.642 E(IMPR)=159.490 E(VDW )=664.038 E(ELEC)=-15901.781 | | E(HARM)=0.000 E(CDIH)=12.385 E(NCS )=0.000 E(NOE )=58.075 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1287.921 E(kin)=7571.672 temperature=502.902 | | Etotal =-8859.593 grad(E)=36.145 E(BOND)=2512.682 E(ANGL)=2079.723 | | E(DIHE)=1559.726 E(IMPR)=156.922 E(VDW )=594.824 E(ELEC)=-15824.204 | | E(HARM)=0.000 E(CDIH)=13.356 E(NCS )=0.000 E(NOE )=47.377 | | 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)=104.826 E(kin)=67.991 temperature=4.516 | | Etotal =90.806 grad(E)=0.350 E(BOND)=52.654 E(ANGL)=39.473 | | E(DIHE)=25.796 E(IMPR)=6.436 E(VDW )=51.278 E(ELEC)=88.649 | | E(HARM)=0.000 E(CDIH)=4.161 E(NCS )=0.000 E(NOE )=5.242 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-1043.144 E(kin)=7552.394 temperature=501.622 | | Etotal =-8595.538 grad(E)=36.466 E(BOND)=2553.673 E(ANGL)=2057.309 | | E(DIHE)=1669.837 E(IMPR)=145.607 E(VDW )=671.856 E(ELEC)=-15751.136 | | E(HARM)=0.000 E(CDIH)=14.006 E(NCS )=0.000 E(NOE )=43.310 | | 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 150 steps ----------------------- | E(kin)+E(total)=208.129 E(kin)=83.194 temperature=5.526 | | Etotal =226.573 grad(E)=0.408 E(BOND)=72.223 E(ANGL)=59.087 | | E(DIHE)=147.720 E(IMPR)=12.102 E(VDW )=152.469 E(ELEC)=173.344 | | E(HARM)=0.000 E(CDIH)=4.798 E(NCS )=0.000 E(NOE )=9.057 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 493247 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 494433 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 495334 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 496711 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 497984 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1620.617 E(kin)=7629.430 temperature=506.738 | | Etotal =-9250.047 grad(E)=35.426 E(BOND)=2400.932 E(ANGL)=2163.996 | | E(DIHE)=1541.297 E(IMPR)=162.054 E(VDW )=691.845 E(ELEC)=-16268.035 | | E(HARM)=0.000 E(CDIH)=19.773 E(NCS )=0.000 E(NOE )=38.092 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1484.177 E(kin)=7557.910 temperature=501.988 | | Etotal =-9042.087 grad(E)=35.921 E(BOND)=2495.799 E(ANGL)=2116.988 | | E(DIHE)=1546.828 E(IMPR)=161.222 E(VDW )=748.590 E(ELEC)=-16173.227 | | E(HARM)=0.000 E(CDIH)=12.850 E(NCS )=0.000 E(NOE )=48.863 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=78.817 E(kin)=60.602 temperature=4.025 | | Etotal =106.172 grad(E)=0.419 E(BOND)=47.792 E(ANGL)=45.350 | | E(DIHE)=6.593 E(IMPR)=5.403 E(VDW )=50.516 E(ELEC)=132.786 | | E(HARM)=0.000 E(CDIH)=3.547 E(NCS )=0.000 E(NOE )=6.795 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-1153.402 E(kin)=7553.773 temperature=501.713 | | Etotal =-8707.175 grad(E)=36.330 E(BOND)=2539.205 E(ANGL)=2072.229 | | E(DIHE)=1639.085 E(IMPR)=149.511 E(VDW )=691.039 E(ELEC)=-15856.659 | | E(HARM)=0.000 E(CDIH)=13.717 E(NCS )=0.000 E(NOE )=44.699 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=265.541 E(kin)=78.197 temperature=5.194 | | Etotal =280.550 grad(E)=0.474 E(BOND)=71.492 E(ANGL)=61.648 | | E(DIHE)=138.614 E(IMPR)=12.762 E(VDW )=138.482 E(ELEC)=245.661 | | E(HARM)=0.000 E(CDIH)=4.546 E(NCS )=0.000 E(NOE )=8.879 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 499263 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 500658 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 501954 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 503242 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-1874.277 E(kin)=7588.232 temperature=504.002 | | Etotal =-9462.509 grad(E)=35.241 E(BOND)=2413.636 E(ANGL)=2045.034 | | E(DIHE)=1527.858 E(IMPR)=163.459 E(VDW )=809.562 E(ELEC)=-16471.722 | | E(HARM)=0.000 E(CDIH)=11.213 E(NCS )=0.000 E(NOE )=38.451 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1781.082 E(kin)=7558.377 temperature=502.019 | | Etotal =-9339.459 grad(E)=35.577 E(BOND)=2452.951 E(ANGL)=2101.527 | | E(DIHE)=1532.802 E(IMPR)=163.710 E(VDW )=757.177 E(ELEC)=-16404.695 | | E(HARM)=0.000 E(CDIH)=12.861 E(NCS )=0.000 E(NOE )=44.208 | | 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)=82.385 E(kin)=54.852 temperature=3.643 | | Etotal =91.396 grad(E)=0.475 E(BOND)=48.863 E(ANGL)=41.893 | | E(DIHE)=8.914 E(IMPR)=6.666 E(VDW )=25.559 E(ELEC)=57.316 | | E(HARM)=0.000 E(CDIH)=3.465 E(NCS )=0.000 E(NOE )=7.574 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 250 steps ----------------------------- | E(kin)+E(total)=-1278.938 E(kin)=7554.694 temperature=501.775 | | Etotal =-8833.632 grad(E)=36.179 E(BOND)=2521.954 E(ANGL)=2078.088 | | E(DIHE)=1617.828 E(IMPR)=152.351 E(VDW )=704.267 E(ELEC)=-15966.266 | | E(HARM)=0.000 E(CDIH)=13.546 E(NCS )=0.000 E(NOE )=44.600 | | 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 250 steps ----------------------- | E(kin)+E(total)=347.569 E(kin)=74.142 temperature=4.924 | | Etotal =358.612 grad(E)=0.562 E(BOND)=75.874 E(ANGL)=59.403 | | E(DIHE)=131.127 E(IMPR)=13.093 E(VDW )=127.170 E(ELEC)=311.434 | | E(HARM)=0.000 E(CDIH)=4.365 E(NCS )=0.000 E(NOE )=8.636 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 505029 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 506378 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 507726 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 509232 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 510652 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-1907.347 E(kin)=7615.954 temperature=505.843 | | Etotal =-9523.301 grad(E)=35.228 E(BOND)=2389.113 E(ANGL)=2082.286 | | E(DIHE)=1532.440 E(IMPR)=164.992 E(VDW )=687.181 E(ELEC)=-16437.021 | | E(HARM)=0.000 E(CDIH)=11.397 E(NCS )=0.000 E(NOE )=46.311 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1875.044 E(kin)=7532.327 temperature=500.289 | | Etotal =-9407.371 grad(E)=35.516 E(BOND)=2442.394 E(ANGL)=2125.981 | | E(DIHE)=1534.109 E(IMPR)=163.029 E(VDW )=742.071 E(ELEC)=-16470.180 | | E(HARM)=0.000 E(CDIH)=13.362 E(NCS )=0.000 E(NOE )=41.862 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.686 E(kin)=45.785 temperature=3.041 | | Etotal =49.335 grad(E)=0.316 E(BOND)=41.461 E(ANGL)=33.743 | | E(DIHE)=10.470 E(IMPR)=5.890 E(VDW )=29.688 E(ELEC)=38.656 | | E(HARM)=0.000 E(CDIH)=3.620 E(NCS )=0.000 E(NOE )=5.551 | | 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 300 steps ----------------------------- | E(kin)+E(total)=-1378.289 E(kin)=7550.966 temperature=501.527 | | Etotal =-8929.255 grad(E)=36.069 E(BOND)=2508.694 E(ANGL)=2086.071 | | E(DIHE)=1603.875 E(IMPR)=154.130 E(VDW )=710.567 E(ELEC)=-16050.252 | | E(HARM)=0.000 E(CDIH)=13.515 E(NCS )=0.000 E(NOE )=44.144 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 300 steps ----------------------- | E(kin)+E(total)=387.388 E(kin)=70.708 temperature=4.696 | | Etotal =391.527 grad(E)=0.584 E(BOND)=77.220 E(ANGL)=58.727 | | E(DIHE)=123.776 E(IMPR)=12.825 E(VDW )=117.568 E(ELEC)=341.091 | | E(HARM)=0.000 E(CDIH)=4.250 E(NCS )=0.000 E(NOE )=8.266 | | 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 512081 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 513475 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 514967 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 516501 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-1926.028 E(kin)=7584.329 temperature=503.743 | | Etotal =-9510.356 grad(E)=35.511 E(BOND)=2402.829 E(ANGL)=2089.991 | | E(DIHE)=1529.836 E(IMPR)=177.967 E(VDW )=643.689 E(ELEC)=-16414.048 | | E(HARM)=0.000 E(CDIH)=6.312 E(NCS )=0.000 E(NOE )=53.067 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1914.831 E(kin)=7530.755 temperature=500.185 | | Etotal =-9445.586 grad(E)=35.455 E(BOND)=2426.592 E(ANGL)=2104.041 | | E(DIHE)=1537.374 E(IMPR)=180.291 E(VDW )=642.539 E(ELEC)=-16396.281 | | E(HARM)=0.000 E(CDIH)=10.770 E(NCS )=0.000 E(NOE )=49.088 | | 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 50 steps ----------------------- | E(kin)+E(total)=14.607 E(kin)=32.050 temperature=2.129 | | Etotal =33.486 grad(E)=0.151 E(BOND)=45.694 E(ANGL)=29.002 | | E(DIHE)=5.184 E(IMPR)=9.394 E(VDW )=31.077 E(ELEC)=41.356 | | E(HARM)=0.000 E(CDIH)=2.992 E(NCS )=0.000 E(NOE )=4.483 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 350 steps ----------------------------- | E(kin)+E(total)=-1454.938 E(kin)=7548.079 temperature=501.335 | | Etotal =-9003.017 grad(E)=35.981 E(BOND)=2496.965 E(ANGL)=2088.638 | | E(DIHE)=1594.375 E(IMPR)=157.868 E(VDW )=700.849 E(ELEC)=-16099.685 | | E(HARM)=0.000 E(CDIH)=13.123 E(NCS )=0.000 E(NOE )=44.850 | | 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 350 steps ----------------------- | E(kin)+E(total)=404.860 E(kin)=66.949 temperature=4.447 | | Etotal =405.215 grad(E)=0.584 E(BOND)=78.961 E(ANGL)=55.820 | | E(DIHE)=116.949 E(IMPR)=15.408 E(VDW )=112.037 E(ELEC)=338.569 | | E(HARM)=0.000 E(CDIH)=4.205 E(NCS )=0.000 E(NOE )=8.027 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 517905 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 519558 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 521330 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 522813 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 524394 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-1964.713 E(kin)=7528.479 temperature=500.033 | | Etotal =-9493.192 grad(E)=35.667 E(BOND)=2472.619 E(ANGL)=2088.885 | | E(DIHE)=1515.255 E(IMPR)=183.957 E(VDW )=694.120 E(ELEC)=-16498.561 | | E(HARM)=0.000 E(CDIH)=11.849 E(NCS )=0.000 E(NOE )=38.682 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1944.243 E(kin)=7532.395 temperature=500.293 | | Etotal =-9476.638 grad(E)=35.413 E(BOND)=2422.906 E(ANGL)=2093.034 | | E(DIHE)=1519.511 E(IMPR)=173.753 E(VDW )=701.498 E(ELEC)=-16443.337 | | E(HARM)=0.000 E(CDIH)=12.772 E(NCS )=0.000 E(NOE )=43.226 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.354 E(kin)=34.647 temperature=2.301 | | Etotal =39.779 grad(E)=0.185 E(BOND)=49.565 E(ANGL)=22.624 | | E(DIHE)=9.678 E(IMPR)=3.862 E(VDW )=45.709 E(ELEC)=45.612 | | E(HARM)=0.000 E(CDIH)=4.472 E(NCS )=0.000 E(NOE )=5.783 | | 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 400 steps ----------------------------- | E(kin)+E(total)=-1516.101 E(kin)=7546.118 temperature=501.205 | | Etotal =-9062.219 grad(E)=35.910 E(BOND)=2487.708 E(ANGL)=2089.187 | | E(DIHE)=1585.017 E(IMPR)=159.853 E(VDW )=700.930 E(ELEC)=-16142.641 | | E(HARM)=0.000 E(CDIH)=13.079 E(NCS )=0.000 E(NOE )=44.647 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 400 steps ----------------------- | E(kin)+E(total)=411.906 E(kin)=64.023 temperature=4.252 | | Etotal =410.374 grad(E)=0.582 E(BOND)=79.765 E(ANGL)=52.844 | | E(DIHE)=112.215 E(IMPR)=15.401 E(VDW )=106.040 E(ELEC)=336.864 | | E(HARM)=0.000 E(CDIH)=4.241 E(NCS )=0.000 E(NOE )=7.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 525808 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 527212 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 528711 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 529734 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-2156.094 E(kin)=7591.178 temperature=504.198 | | Etotal =-9747.272 grad(E)=34.682 E(BOND)=2353.029 E(ANGL)=2094.828 | | E(DIHE)=1509.901 E(IMPR)=187.908 E(VDW )=796.651 E(ELEC)=-16756.911 | | E(HARM)=0.000 E(CDIH)=14.814 E(NCS )=0.000 E(NOE )=52.508 | | 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)=-2071.650 E(kin)=7551.116 temperature=501.537 | | Etotal =-9622.767 grad(E)=35.260 E(BOND)=2401.659 E(ANGL)=2093.815 | | E(DIHE)=1512.834 E(IMPR)=186.064 E(VDW )=677.354 E(ELEC)=-16554.218 | | E(HARM)=0.000 E(CDIH)=14.868 E(NCS )=0.000 E(NOE )=44.856 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.056 E(kin)=40.578 temperature=2.695 | | Etotal =60.178 grad(E)=0.312 E(BOND)=52.098 E(ANGL)=29.415 | | E(DIHE)=5.434 E(IMPR)=7.868 E(VDW )=43.674 E(ELEC)=78.347 | | E(HARM)=0.000 E(CDIH)=5.215 E(NCS )=0.000 E(NOE )=11.312 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 450 steps ----------------------------- | E(kin)+E(total)=-1577.829 E(kin)=7546.674 temperature=501.242 | | Etotal =-9124.502 grad(E)=35.838 E(BOND)=2478.147 E(ANGL)=2089.702 | | E(DIHE)=1576.997 E(IMPR)=162.766 E(VDW )=698.311 E(ELEC)=-16188.372 | | E(HARM)=0.000 E(CDIH)=13.278 E(NCS )=0.000 E(NOE )=44.671 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 450 steps ----------------------- | E(kin)+E(total)=426.079 E(kin)=61.878 temperature=4.110 | | Etotal =425.594 grad(E)=0.594 E(BOND)=81.782 E(ANGL)=50.799 | | E(DIHE)=108.217 E(IMPR)=16.899 E(VDW )=101.301 E(ELEC)=343.920 | | E(HARM)=0.000 E(CDIH)=4.396 E(NCS )=0.000 E(NOE )=8.265 | | 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 531036 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 532705 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 534287 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 535913 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 537272 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-2223.723 E(kin)=7469.974 temperature=496.148 | | Etotal =-9693.696 grad(E)=35.030 E(BOND)=2417.350 E(ANGL)=2066.542 | | E(DIHE)=1515.408 E(IMPR)=178.029 E(VDW )=674.869 E(ELEC)=-16608.553 | | E(HARM)=0.000 E(CDIH)=11.554 E(NCS )=0.000 E(NOE )=51.106 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2133.576 E(kin)=7533.372 temperature=500.358 | | Etotal =-9666.948 grad(E)=35.269 E(BOND)=2399.562 E(ANGL)=2110.616 | | E(DIHE)=1521.813 E(IMPR)=177.361 E(VDW )=680.155 E(ELEC)=-16613.111 | | E(HARM)=0.000 E(CDIH)=13.523 E(NCS )=0.000 E(NOE )=43.133 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.113 E(kin)=59.349 temperature=3.942 | | Etotal =71.141 grad(E)=0.344 E(BOND)=51.877 E(ANGL)=34.495 | | E(DIHE)=6.413 E(IMPR)=5.234 E(VDW )=63.489 E(ELEC)=73.801 | | E(HARM)=0.000 E(CDIH)=3.753 E(NCS )=0.000 E(NOE )=5.828 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 500 steps ----------------------------- | E(kin)+E(total)=-1633.403 E(kin)=7545.343 temperature=501.154 | | Etotal =-9178.747 grad(E)=35.781 E(BOND)=2470.288 E(ANGL)=2091.793 | | E(DIHE)=1571.478 E(IMPR)=164.225 E(VDW )=696.495 E(ELEC)=-16230.846 | | E(HARM)=0.000 E(CDIH)=13.302 E(NCS )=0.000 E(NOE )=44.517 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 500 steps ----------------------- | E(kin)+E(total)=437.405 E(kin)=61.759 temperature=4.102 | | Etotal =435.897 grad(E)=0.599 E(BOND)=82.731 E(ANGL)=49.808 | | E(DIHE)=104.010 E(IMPR)=16.701 E(VDW )=98.329 E(ELEC)=351.047 | | E(HARM)=0.000 E(CDIH)=4.337 E(NCS )=0.000 E(NOE )=8.068 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 538857 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 540246 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 542025 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 543702 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-2236.253 E(kin)=7517.342 temperature=499.294 | | Etotal =-9753.595 grad(E)=35.196 E(BOND)=2398.738 E(ANGL)=2079.739 | | E(DIHE)=1526.262 E(IMPR)=182.702 E(VDW )=656.688 E(ELEC)=-16673.799 | | E(HARM)=0.000 E(CDIH)=17.072 E(NCS )=0.000 E(NOE )=59.004 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2254.465 E(kin)=7531.440 temperature=500.230 | | Etotal =-9785.904 grad(E)=35.125 E(BOND)=2383.948 E(ANGL)=2071.405 | | E(DIHE)=1531.439 E(IMPR)=180.930 E(VDW )=673.559 E(ELEC)=-16690.460 | | E(HARM)=0.000 E(CDIH)=13.018 E(NCS )=0.000 E(NOE )=50.256 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.429 E(kin)=50.099 temperature=3.328 | | Etotal =62.251 grad(E)=0.365 E(BOND)=52.443 E(ANGL)=41.438 | | E(DIHE)=14.998 E(IMPR)=3.024 E(VDW )=16.170 E(ELEC)=35.080 | | E(HARM)=0.000 E(CDIH)=4.672 E(NCS )=0.000 E(NOE )=5.805 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 550 steps ----------------------------- | E(kin)+E(total)=-1689.864 E(kin)=7544.079 temperature=501.070 | | Etotal =-9233.943 grad(E)=35.721 E(BOND)=2462.439 E(ANGL)=2089.939 | | E(DIHE)=1567.838 E(IMPR)=165.744 E(VDW )=694.410 E(ELEC)=-16272.629 | | E(HARM)=0.000 E(CDIH)=13.277 E(NCS )=0.000 E(NOE )=45.039 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 550 steps ----------------------- | E(kin)+E(total)=453.832 E(kin)=60.922 temperature=4.046 | | Etotal =451.166 grad(E)=0.612 E(BOND)=84.192 E(ANGL)=49.454 | | E(DIHE)=99.938 E(IMPR)=16.657 E(VDW )=94.110 E(ELEC)=360.001 | | E(HARM)=0.000 E(CDIH)=4.369 E(NCS )=0.000 E(NOE )=8.060 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 545119 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 546531 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 547765 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 549204 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-2283.485 E(kin)=7488.232 temperature=497.360 | | Etotal =-9771.716 grad(E)=35.306 E(BOND)=2429.107 E(ANGL)=2069.871 | | E(DIHE)=1543.040 E(IMPR)=182.539 E(VDW )=725.121 E(ELEC)=-16786.529 | | E(HARM)=0.000 E(CDIH)=12.201 E(NCS )=0.000 E(NOE )=52.934 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2261.647 E(kin)=7533.937 temperature=500.396 | | Etotal =-9795.584 grad(E)=35.046 E(BOND)=2382.882 E(ANGL)=2047.627 | | E(DIHE)=1525.787 E(IMPR)=184.562 E(VDW )=690.720 E(ELEC)=-16693.423 | | E(HARM)=0.000 E(CDIH)=15.056 E(NCS )=0.000 E(NOE )=51.204 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.451 E(kin)=50.995 temperature=3.387 | | Etotal =52.164 grad(E)=0.319 E(BOND)=49.296 E(ANGL)=30.397 | | E(DIHE)=8.233 E(IMPR)=3.007 E(VDW )=28.775 E(ELEC)=42.338 | | E(HARM)=0.000 E(CDIH)=3.475 E(NCS )=0.000 E(NOE )=4.325 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 600 steps ----------------------------- | E(kin)+E(total)=-1737.512 E(kin)=7543.234 temperature=501.013 | | Etotal =-9280.746 grad(E)=35.665 E(BOND)=2455.809 E(ANGL)=2086.413 | | E(DIHE)=1564.334 E(IMPR)=167.312 E(VDW )=694.103 E(ELEC)=-16307.695 | | E(HARM)=0.000 E(CDIH)=13.425 E(NCS )=0.000 E(NOE )=45.552 | | 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 600 steps ----------------------- | E(kin)+E(total)=462.392 E(kin)=60.223 temperature=4.000 | | Etotal =459.251 grad(E)=0.621 E(BOND)=84.756 E(ANGL)=49.555 | | E(DIHE)=96.415 E(IMPR)=16.797 E(VDW )=90.492 E(ELEC)=363.973 | | E(HARM)=0.000 E(CDIH)=4.330 E(NCS )=0.000 E(NOE )=8.000 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 550316 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 551630 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 552518 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 553447 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 554666 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-2291.094 E(kin)=7523.364 temperature=499.694 | | Etotal =-9814.458 grad(E)=34.965 E(BOND)=2410.227 E(ANGL)=2064.601 | | E(DIHE)=1525.352 E(IMPR)=187.675 E(VDW )=650.124 E(ELEC)=-16696.037 | | E(HARM)=0.000 E(CDIH)=13.130 E(NCS )=0.000 E(NOE )=30.469 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2302.322 E(kin)=7529.923 temperature=500.129 | | Etotal =-9832.246 grad(E)=34.932 E(BOND)=2370.104 E(ANGL)=2058.589 | | E(DIHE)=1531.107 E(IMPR)=184.808 E(VDW )=674.185 E(ELEC)=-16708.109 | | E(HARM)=0.000 E(CDIH)=14.982 E(NCS )=0.000 E(NOE )=42.088 | | 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 50 steps ----------------------- | E(kin)+E(total)=21.821 E(kin)=44.470 temperature=2.954 | | Etotal =47.011 grad(E)=0.265 E(BOND)=43.302 E(ANGL)=37.155 | | E(DIHE)=9.884 E(IMPR)=6.427 E(VDW )=51.980 E(ELEC)=69.568 | | E(HARM)=0.000 E(CDIH)=3.915 E(NCS )=0.000 E(NOE )=6.166 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 650 steps ----------------------------- | E(kin)+E(total)=-1780.959 E(kin)=7542.210 temperature=500.945 | | Etotal =-9323.169 grad(E)=35.609 E(BOND)=2449.217 E(ANGL)=2084.273 | | E(DIHE)=1561.778 E(IMPR)=168.658 E(VDW )=692.570 E(ELEC)=-16338.496 | | E(HARM)=0.000 E(CDIH)=13.545 E(NCS )=0.000 E(NOE )=45.286 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 650 steps ----------------------- | E(kin)+E(total)=469.092 E(kin)=59.267 temperature=3.936 | | Etotal =465.246 grad(E)=0.632 E(BOND)=85.422 E(ANGL)=49.274 | | E(DIHE)=93.096 E(IMPR)=16.892 E(VDW )=88.289 E(ELEC)=366.118 | | E(HARM)=0.000 E(CDIH)=4.319 E(NCS )=0.000 E(NOE )=7.928 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 555817 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556893 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557867 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558900 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559797 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-2313.188 E(kin)=7456.767 temperature=495.270 | | Etotal =-9769.955 grad(E)=35.090 E(BOND)=2463.744 E(ANGL)=2127.258 | | E(DIHE)=1493.984 E(IMPR)=169.678 E(VDW )=702.103 E(ELEC)=-16784.668 | | E(HARM)=0.000 E(CDIH)=18.030 E(NCS )=0.000 E(NOE )=39.915 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2311.439 E(kin)=7528.193 temperature=500.014 | | Etotal =-9839.632 grad(E)=34.956 E(BOND)=2368.343 E(ANGL)=2095.575 | | E(DIHE)=1502.730 E(IMPR)=184.867 E(VDW )=632.169 E(ELEC)=-16671.828 | | E(HARM)=0.000 E(CDIH)=13.211 E(NCS )=0.000 E(NOE )=35.303 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.126 E(kin)=46.021 temperature=3.057 | | Etotal =45.453 grad(E)=0.206 E(BOND)=54.478 E(ANGL)=32.150 | | E(DIHE)=7.601 E(IMPR)=7.027 E(VDW )=29.476 E(ELEC)=52.466 | | E(HARM)=0.000 E(CDIH)=3.741 E(NCS )=0.000 E(NOE )=4.368 | | 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 700 steps ----------------------------- | E(kin)+E(total)=-1818.851 E(kin)=7541.209 temperature=500.879 | | Etotal =-9360.060 grad(E)=35.562 E(BOND)=2443.440 E(ANGL)=2085.080 | | E(DIHE)=1557.560 E(IMPR)=169.816 E(VDW )=688.256 E(ELEC)=-16362.305 | | E(HARM)=0.000 E(CDIH)=13.521 E(NCS )=0.000 E(NOE )=44.573 | | 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 700 steps ----------------------- | E(kin)+E(total)=472.246 E(kin)=58.532 temperature=3.888 | | Etotal =467.795 grad(E)=0.635 E(BOND)=86.148 E(ANGL)=48.341 | | E(DIHE)=91.012 E(IMPR)=16.909 E(VDW )=86.845 E(ELEC)=363.365 | | E(HARM)=0.000 E(CDIH)=4.281 E(NCS )=0.000 E(NOE )=8.145 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 560548 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561230 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561854 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562839 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-2342.510 E(kin)=7472.239 temperature=496.298 | | Etotal =-9814.749 grad(E)=35.282 E(BOND)=2449.194 E(ANGL)=2114.994 | | E(DIHE)=1461.836 E(IMPR)=176.158 E(VDW )=650.031 E(ELEC)=-16713.011 | | E(HARM)=0.000 E(CDIH)=7.554 E(NCS )=0.000 E(NOE )=38.494 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2378.722 E(kin)=7532.955 temperature=500.331 | | Etotal =-9911.677 grad(E)=34.950 E(BOND)=2369.335 E(ANGL)=2071.513 | | E(DIHE)=1486.216 E(IMPR)=169.692 E(VDW )=604.659 E(ELEC)=-16670.960 | | E(HARM)=0.000 E(CDIH)=15.471 E(NCS )=0.000 E(NOE )=42.397 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=51.090 E(kin)=63.968 temperature=4.249 | | Etotal =73.136 grad(E)=0.292 E(BOND)=63.821 E(ANGL)=31.219 | | E(DIHE)=10.139 E(IMPR)=5.913 E(VDW )=56.795 E(ELEC)=51.332 | | E(HARM)=0.000 E(CDIH)=4.789 E(NCS )=0.000 E(NOE )=9.447 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 750 steps ----------------------------- | E(kin)+E(total)=-1856.175 E(kin)=7540.659 temperature=500.842 | | Etotal =-9396.834 grad(E)=35.521 E(BOND)=2438.500 E(ANGL)=2084.176 | | E(DIHE)=1552.804 E(IMPR)=169.807 E(VDW )=682.683 E(ELEC)=-16382.882 | | E(HARM)=0.000 E(CDIH)=13.651 E(NCS )=0.000 E(NOE )=44.428 | | E(COUP)=0.000 E(CARB)=0.000 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)=477.311 E(kin)=58.946 temperature=3.915 | | Etotal =472.793 grad(E)=0.636 E(BOND)=86.833 E(ANGL)=47.513 | | E(DIHE)=89.747 E(IMPR)=16.407 E(VDW )=87.688 E(ELEC)=359.632 | | E(HARM)=0.000 E(CDIH)=4.344 E(NCS )=0.000 E(NOE )=8.256 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 563791 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564842 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565492 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566302 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-2220.501 E(kin)=7477.900 temperature=496.674 | | Etotal =-9698.401 grad(E)=35.502 E(BOND)=2467.690 E(ANGL)=2129.200 | | E(DIHE)=1496.751 E(IMPR)=180.223 E(VDW )=537.683 E(ELEC)=-16576.434 | | E(HARM)=0.000 E(CDIH)=23.753 E(NCS )=0.000 E(NOE )=42.732 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2316.081 E(kin)=7514.222 temperature=499.086 | | Etotal =-9830.303 grad(E)=34.958 E(BOND)=2371.572 E(ANGL)=2084.363 | | E(DIHE)=1493.072 E(IMPR)=176.625 E(VDW )=611.952 E(ELEC)=-16622.941 | | E(HARM)=0.000 E(CDIH)=14.965 E(NCS )=0.000 E(NOE )=40.089 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.335 E(kin)=52.447 temperature=3.483 | | Etotal =68.595 grad(E)=0.351 E(BOND)=54.280 E(ANGL)=41.055 | | E(DIHE)=12.481 E(IMPR)=4.683 E(VDW )=33.708 E(ELEC)=46.715 | | E(HARM)=0.000 E(CDIH)=3.357 E(NCS )=0.000 E(NOE )=5.542 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 800 steps ----------------------------- | E(kin)+E(total)=-1884.919 E(kin)=7539.006 temperature=500.733 | | Etotal =-9423.926 grad(E)=35.486 E(BOND)=2434.317 E(ANGL)=2084.188 | | E(DIHE)=1549.071 E(IMPR)=170.233 E(VDW )=678.262 E(ELEC)=-16397.886 | | E(HARM)=0.000 E(CDIH)=13.733 E(NCS )=0.000 E(NOE )=44.157 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 800 steps ----------------------- | E(kin)+E(total)=475.447 E(kin)=58.909 temperature=3.913 | | Etotal =469.963 grad(E)=0.637 E(BOND)=86.691 E(ANGL)=47.135 | | E(DIHE)=88.147 E(IMPR)=16.014 E(VDW )=87.022 E(ELEC)=353.221 | | E(HARM)=0.000 E(CDIH)=4.301 E(NCS )=0.000 E(NOE )=8.181 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 566934 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567656 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567907 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568655 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569202 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-2337.920 E(kin)=7570.633 temperature=502.833 | | Etotal =-9908.553 grad(E)=35.188 E(BOND)=2391.962 E(ANGL)=2025.998 | | E(DIHE)=1494.440 E(IMPR)=173.051 E(VDW )=543.415 E(ELEC)=-16607.197 | | E(HARM)=0.000 E(CDIH)=22.865 E(NCS )=0.000 E(NOE )=46.912 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2240.938 E(kin)=7545.329 temperature=501.153 | | Etotal =-9786.268 grad(E)=35.009 E(BOND)=2369.586 E(ANGL)=2105.078 | | E(DIHE)=1495.976 E(IMPR)=178.721 E(VDW )=553.645 E(ELEC)=-16548.953 | | E(HARM)=0.000 E(CDIH)=13.728 E(NCS )=0.000 E(NOE )=45.952 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.697 E(kin)=54.448 temperature=3.616 | | Etotal =76.483 grad(E)=0.343 E(BOND)=45.475 E(ANGL)=45.740 | | E(DIHE)=8.055 E(IMPR)=4.645 E(VDW )=45.431 E(ELEC)=84.689 | | E(HARM)=0.000 E(CDIH)=4.731 E(NCS )=0.000 E(NOE )=7.535 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 850 steps ----------------------------- | E(kin)+E(total)=-1905.862 E(kin)=7539.378 temperature=500.757 | | Etotal =-9445.240 grad(E)=35.458 E(BOND)=2430.509 E(ANGL)=2085.416 | | E(DIHE)=1545.948 E(IMPR)=170.733 E(VDW )=670.932 E(ELEC)=-16406.772 | | E(HARM)=0.000 E(CDIH)=13.733 E(NCS )=0.000 E(NOE )=44.262 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 850 steps ----------------------- | E(kin)+E(total)=468.900 E(kin)=58.675 temperature=3.897 | | Etotal =464.205 grad(E)=0.634 E(BOND)=86.179 E(ANGL)=47.310 | | E(DIHE)=86.445 E(IMPR)=15.704 E(VDW )=90.047 E(ELEC)=345.125 | | E(HARM)=0.000 E(CDIH)=4.328 E(NCS )=0.000 E(NOE )=8.155 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 570084 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570488 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571169 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571814 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572520 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-2429.757 E(kin)=7539.247 temperature=500.749 | | Etotal =-9969.004 grad(E)=34.694 E(BOND)=2354.724 E(ANGL)=2061.106 | | E(DIHE)=1475.649 E(IMPR)=160.584 E(VDW )=635.841 E(ELEC)=-16723.050 | | E(HARM)=0.000 E(CDIH)=11.081 E(NCS )=0.000 E(NOE )=55.062 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2341.796 E(kin)=7537.246 temperature=500.616 | | Etotal =-9879.041 grad(E)=34.959 E(BOND)=2367.725 E(ANGL)=2101.041 | | E(DIHE)=1485.462 E(IMPR)=166.798 E(VDW )=615.453 E(ELEC)=-16674.791 | | E(HARM)=0.000 E(CDIH)=10.732 E(NCS )=0.000 E(NOE )=48.539 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.059 E(kin)=48.955 temperature=3.252 | | Etotal =66.468 grad(E)=0.360 E(BOND)=52.435 E(ANGL)=36.518 | | E(DIHE)=10.320 E(IMPR)=5.363 E(VDW )=22.975 E(ELEC)=62.345 | | E(HARM)=0.000 E(CDIH)=3.919 E(NCS )=0.000 E(NOE )=7.783 | | 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 900 steps ----------------------------- | E(kin)+E(total)=-1930.080 E(kin)=7539.260 temperature=500.749 | | Etotal =-9469.340 grad(E)=35.430 E(BOND)=2427.021 E(ANGL)=2086.284 | | E(DIHE)=1542.587 E(IMPR)=170.514 E(VDW )=667.850 E(ELEC)=-16421.662 | | E(HARM)=0.000 E(CDIH)=13.566 E(NCS )=0.000 E(NOE )=44.500 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 900 steps ----------------------- | E(kin)+E(total)=466.575 E(kin)=58.180 temperature=3.864 | | Etotal =462.206 grad(E)=0.632 E(BOND)=85.871 E(ANGL)=46.913 | | E(DIHE)=85.179 E(IMPR)=15.341 E(VDW )=88.594 E(ELEC)=341.290 | | E(HARM)=0.000 E(CDIH)=4.360 E(NCS )=0.000 E(NOE )=8.194 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 573184 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573646 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574457 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574800 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-2453.777 E(kin)=7637.344 temperature=507.264 | | Etotal =-10091.121 grad(E)=34.404 E(BOND)=2287.988 E(ANGL)=1994.389 | | E(DIHE)=1473.215 E(IMPR)=178.608 E(VDW )=575.548 E(ELEC)=-16648.703 | | E(HARM)=0.000 E(CDIH)=15.848 E(NCS )=0.000 E(NOE )=31.986 | | 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)=-2391.991 E(kin)=7532.630 temperature=500.309 | | Etotal =-9924.621 grad(E)=34.931 E(BOND)=2359.630 E(ANGL)=2085.044 | | E(DIHE)=1481.709 E(IMPR)=168.732 E(VDW )=636.962 E(ELEC)=-16711.857 | | E(HARM)=0.000 E(CDIH)=15.275 E(NCS )=0.000 E(NOE )=39.884 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.390 E(kin)=45.095 temperature=2.995 | | Etotal =53.875 grad(E)=0.307 E(BOND)=50.275 E(ANGL)=35.393 | | E(DIHE)=9.446 E(IMPR)=4.481 E(VDW )=31.005 E(ELEC)=45.300 | | E(HARM)=0.000 E(CDIH)=3.469 E(NCS )=0.000 E(NOE )=6.845 | | 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 950 steps ----------------------------- | E(kin)+E(total)=-1954.391 E(kin)=7538.911 temperature=500.726 | | Etotal =-9493.302 grad(E)=35.404 E(BOND)=2423.474 E(ANGL)=2086.219 | | E(DIHE)=1539.383 E(IMPR)=170.420 E(VDW )=666.224 E(ELEC)=-16436.936 | | E(HARM)=0.000 E(CDIH)=13.656 E(NCS )=0.000 E(NOE )=44.257 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 950 steps ----------------------- | E(kin)+E(total)=465.725 E(kin)=57.584 temperature=3.825 | | Etotal =461.387 grad(E)=0.629 E(BOND)=85.704 E(ANGL)=46.379 | | E(DIHE)=84.042 E(IMPR)=14.972 E(VDW )=86.798 E(ELEC)=338.608 | | E(HARM)=0.000 E(CDIH)=4.335 E(NCS )=0.000 E(NOE )=8.193 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 575317 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575606 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575934 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576236 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576474 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-2375.006 E(kin)=7526.732 temperature=499.917 | | Etotal =-9901.738 grad(E)=34.831 E(BOND)=2327.251 E(ANGL)=2014.626 | | E(DIHE)=1478.579 E(IMPR)=171.403 E(VDW )=492.358 E(ELEC)=-16445.607 | | E(HARM)=0.000 E(CDIH)=12.421 E(NCS )=0.000 E(NOE )=47.232 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2464.401 E(kin)=7516.333 temperature=499.227 | | Etotal =-9980.735 grad(E)=34.791 E(BOND)=2338.969 E(ANGL)=2044.481 | | E(DIHE)=1489.893 E(IMPR)=179.270 E(VDW )=554.397 E(ELEC)=-16646.029 | | E(HARM)=0.000 E(CDIH)=11.602 E(NCS )=0.000 E(NOE )=46.682 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=50.542 E(kin)=44.313 temperature=2.943 | | Etotal =71.293 grad(E)=0.209 E(BOND)=50.715 E(ANGL)=40.103 | | E(DIHE)=7.707 E(IMPR)=7.665 E(VDW )=45.546 E(ELEC)=97.850 | | E(HARM)=0.000 E(CDIH)=3.625 E(NCS )=0.000 E(NOE )=9.300 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1000 steps ----------------------------- | E(kin)+E(total)=-1979.892 E(kin)=7537.782 temperature=500.651 | | Etotal =-9517.674 grad(E)=35.373 E(BOND)=2419.249 E(ANGL)=2084.132 | | E(DIHE)=1536.909 E(IMPR)=170.863 E(VDW )=660.633 E(ELEC)=-16447.390 | | E(HARM)=0.000 E(CDIH)=13.553 E(NCS )=0.000 E(NOE )=44.378 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1000 steps ----------------------- | E(kin)+E(total)=467.480 E(kin)=57.206 temperature=3.800 | | Etotal =462.357 grad(E)=0.629 E(BOND)=86.289 E(ANGL)=46.974 | | E(DIHE)=82.639 E(IMPR)=14.819 E(VDW )=88.628 E(ELEC)=333.883 | | E(HARM)=0.000 E(CDIH)=4.325 E(NCS )=0.000 E(NOE )=8.269 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 576395 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576779 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577098 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577271 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-2387.999 E(kin)=7463.831 temperature=495.740 | | Etotal =-9851.831 grad(E)=35.079 E(BOND)=2386.508 E(ANGL)=2099.128 | | E(DIHE)=1485.123 E(IMPR)=170.480 E(VDW )=503.868 E(ELEC)=-16551.362 | | E(HARM)=0.000 E(CDIH)=13.584 E(NCS )=0.000 E(NOE )=40.840 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2376.215 E(kin)=7528.258 temperature=500.019 | | Etotal =-9904.473 grad(E)=34.927 E(BOND)=2360.587 E(ANGL)=2077.344 | | E(DIHE)=1483.033 E(IMPR)=172.645 E(VDW )=516.313 E(ELEC)=-16571.336 | | E(HARM)=0.000 E(CDIH)=12.514 E(NCS )=0.000 E(NOE )=44.428 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.560 E(kin)=41.154 temperature=2.733 | | Etotal =43.073 grad(E)=0.148 E(BOND)=50.885 E(ANGL)=35.354 | | E(DIHE)=6.438 E(IMPR)=4.386 E(VDW )=15.770 E(ELEC)=54.205 | | E(HARM)=0.000 E(CDIH)=3.801 E(NCS )=0.000 E(NOE )=8.016 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1050 steps ----------------------------- | E(kin)+E(total)=-1998.764 E(kin)=7537.329 temperature=500.621 | | Etotal =-9536.093 grad(E)=35.352 E(BOND)=2416.455 E(ANGL)=2083.809 | | E(DIHE)=1534.343 E(IMPR)=170.948 E(VDW )=653.760 E(ELEC)=-16453.293 | | E(HARM)=0.000 E(CDIH)=13.504 E(NCS )=0.000 E(NOE )=44.380 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1050 steps ----------------------- | E(kin)+E(total)=463.981 E(kin)=56.582 temperature=3.758 | | Etotal =458.768 grad(E)=0.622 E(BOND)=85.852 E(ANGL)=46.509 | | E(DIHE)=81.472 E(IMPR)=14.499 E(VDW )=91.855 E(ELEC)=327.118 | | E(HARM)=0.000 E(CDIH)=4.308 E(NCS )=0.000 E(NOE )=8.257 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 577382 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577655 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577995 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578246 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-2330.017 E(kin)=7570.868 temperature=502.849 | | Etotal =-9900.885 grad(E)=34.927 E(BOND)=2308.997 E(ANGL)=2086.121 | | E(DIHE)=1472.601 E(IMPR)=185.261 E(VDW )=489.647 E(ELEC)=-16537.759 | | E(HARM)=0.000 E(CDIH)=25.036 E(NCS )=0.000 E(NOE )=69.212 | | 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)=-2381.406 E(kin)=7523.477 temperature=499.701 | | Etotal =-9904.883 grad(E)=34.966 E(BOND)=2358.944 E(ANGL)=2082.935 | | E(DIHE)=1485.273 E(IMPR)=176.541 E(VDW )=477.357 E(ELEC)=-16545.320 | | E(HARM)=0.000 E(CDIH)=14.847 E(NCS )=0.000 E(NOE )=44.542 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.923 E(kin)=46.022 temperature=3.057 | | Etotal =54.923 grad(E)=0.227 E(BOND)=55.400 E(ANGL)=31.342 | | E(DIHE)=8.286 E(IMPR)=7.523 E(VDW )=39.134 E(ELEC)=44.521 | | E(HARM)=0.000 E(CDIH)=4.929 E(NCS )=0.000 E(NOE )=10.887 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1100 steps ----------------------------- | E(kin)+E(total)=-2016.157 E(kin)=7536.699 temperature=500.579 | | Etotal =-9552.856 grad(E)=35.335 E(BOND)=2413.841 E(ANGL)=2083.769 | | E(DIHE)=1532.113 E(IMPR)=171.202 E(VDW )=645.742 E(ELEC)=-16457.476 | | E(HARM)=0.000 E(CDIH)=13.565 E(NCS )=0.000 E(NOE )=44.388 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1100 steps ----------------------- | E(kin)+E(total)=460.317 E(kin)=56.219 temperature=3.734 | | Etotal =454.906 grad(E)=0.615 E(BOND)=85.548 E(ANGL)=45.929 | | E(DIHE)=80.271 E(IMPR)=14.304 E(VDW )=97.332 E(ELEC)=320.312 | | E(HARM)=0.000 E(CDIH)=4.347 E(NCS )=0.000 E(NOE )=8.395 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 578641 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578851 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579190 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579392 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579532 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-2505.296 E(kin)=7596.341 temperature=504.541 | | Etotal =-10101.636 grad(E)=34.551 E(BOND)=2267.086 E(ANGL)=2039.383 | | E(DIHE)=1482.088 E(IMPR)=189.114 E(VDW )=526.138 E(ELEC)=-16667.558 | | E(HARM)=0.000 E(CDIH)=11.467 E(NCS )=0.000 E(NOE )=50.645 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2438.965 E(kin)=7549.312 temperature=501.417 | | Etotal =-9988.277 grad(E)=34.902 E(BOND)=2357.373 E(ANGL)=2085.668 | | E(DIHE)=1471.408 E(IMPR)=183.202 E(VDW )=517.461 E(ELEC)=-16671.855 | | E(HARM)=0.000 E(CDIH)=15.376 E(NCS )=0.000 E(NOE )=53.091 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=49.650 E(kin)=39.767 temperature=2.641 | | Etotal =55.596 grad(E)=0.260 E(BOND)=55.963 E(ANGL)=39.447 | | E(DIHE)=9.042 E(IMPR)=3.548 E(VDW )=20.497 E(ELEC)=59.395 | | E(HARM)=0.000 E(CDIH)=5.640 E(NCS )=0.000 E(NOE )=9.260 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1150 steps ----------------------------- | E(kin)+E(total)=-2034.540 E(kin)=7537.247 temperature=500.616 | | Etotal =-9571.787 grad(E)=35.316 E(BOND)=2411.386 E(ANGL)=2083.852 | | E(DIHE)=1529.473 E(IMPR)=171.724 E(VDW )=640.164 E(ELEC)=-16466.797 | | E(HARM)=0.000 E(CDIH)=13.644 E(NCS )=0.000 E(NOE )=44.766 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1150 steps ----------------------- | E(kin)+E(total)=458.499 E(kin)=55.664 temperature=3.697 | | Etotal =453.829 grad(E)=0.611 E(BOND)=85.259 E(ANGL)=45.668 | | E(DIHE)=79.499 E(IMPR)=14.221 E(VDW )=98.815 E(ELEC)=316.550 | | E(HARM)=0.000 E(CDIH)=4.426 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 | ------------------------------------------------------------------------------- NBONDS: found 579654 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579723 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579775 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579645 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-2497.201 E(kin)=7522.592 temperature=499.642 | | Etotal =-10019.793 grad(E)=34.942 E(BOND)=2301.334 E(ANGL)=2118.054 | | E(DIHE)=1457.725 E(IMPR)=188.931 E(VDW )=510.548 E(ELEC)=-16660.790 | | E(HARM)=0.000 E(CDIH)=14.510 E(NCS )=0.000 E(NOE )=49.895 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2469.325 E(kin)=7526.752 temperature=499.919 | | Etotal =-9996.077 grad(E)=34.897 E(BOND)=2352.056 E(ANGL)=2077.498 | | E(DIHE)=1469.813 E(IMPR)=182.946 E(VDW )=455.920 E(ELEC)=-16590.922 | | E(HARM)=0.000 E(CDIH)=12.558 E(NCS )=0.000 E(NOE )=44.053 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.736 E(kin)=53.125 temperature=3.528 | | Etotal =57.471 grad(E)=0.363 E(BOND)=58.968 E(ANGL)=40.807 | | E(DIHE)=12.237 E(IMPR)=4.561 E(VDW )=30.863 E(ELEC)=61.672 | | E(HARM)=0.000 E(CDIH)=4.801 E(NCS )=0.000 E(NOE )=4.338 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1200 steps ----------------------------- | E(kin)+E(total)=-2052.656 E(kin)=7536.810 temperature=500.587 | | Etotal =-9589.466 grad(E)=35.298 E(BOND)=2408.914 E(ANGL)=2083.587 | | E(DIHE)=1526.988 E(IMPR)=172.191 E(VDW )=632.488 E(ELEC)=-16471.968 | | E(HARM)=0.000 E(CDIH)=13.598 E(NCS )=0.000 E(NOE )=44.737 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1200 steps ----------------------- | E(kin)+E(total)=457.212 E(kin)=55.600 temperature=3.693 | | Etotal =452.444 grad(E)=0.608 E(BOND)=85.157 E(ANGL)=45.494 | | E(DIHE)=78.773 E(IMPR)=14.132 E(VDW )=103.695 E(ELEC)=311.131 | | E(HARM)=0.000 E(CDIH)=4.448 E(NCS )=0.000 E(NOE )=8.485 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 580095 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580365 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580802 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581227 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581097 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-2340.420 E(kin)=7549.186 temperature=501.409 | | Etotal =-9889.606 grad(E)=35.423 E(BOND)=2361.414 E(ANGL)=2092.013 | | E(DIHE)=1477.710 E(IMPR)=171.999 E(VDW )=481.012 E(ELEC)=-16538.132 | | E(HARM)=0.000 E(CDIH)=11.107 E(NCS )=0.000 E(NOE )=53.271 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2388.449 E(kin)=7510.739 temperature=498.855 | | Etotal =-9899.188 grad(E)=35.015 E(BOND)=2364.742 E(ANGL)=2077.963 | | E(DIHE)=1454.840 E(IMPR)=185.930 E(VDW )=497.310 E(ELEC)=-16538.311 | | E(HARM)=0.000 E(CDIH)=12.741 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 50 steps ----------------------- | E(kin)+E(total)=61.933 E(kin)=50.805 temperature=3.374 | | Etotal =68.975 grad(E)=0.329 E(BOND)=56.410 E(ANGL)=42.060 | | E(DIHE)=7.432 E(IMPR)=7.159 E(VDW )=17.198 E(ELEC)=79.864 | | E(HARM)=0.000 E(CDIH)=3.304 E(NCS )=0.000 E(NOE )=6.113 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1250 steps ----------------------------- | E(kin)+E(total)=-2066.088 E(kin)=7535.767 temperature=500.517 | | Etotal =-9601.855 grad(E)=35.287 E(BOND)=2407.147 E(ANGL)=2083.362 | | E(DIHE)=1524.102 E(IMPR)=172.741 E(VDW )=627.081 E(ELEC)=-16474.622 | | E(HARM)=0.000 E(CDIH)=13.564 E(NCS )=0.000 E(NOE )=44.771 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1250 steps ----------------------- | E(kin)+E(total)=452.950 E(kin)=55.651 temperature=3.696 | | Etotal =447.651 grad(E)=0.602 E(BOND)=84.639 E(ANGL)=45.375 | | E(DIHE)=78.480 E(IMPR)=14.178 E(VDW )=105.053 E(ELEC)=305.539 | | E(HARM)=0.000 E(CDIH)=4.411 E(NCS )=0.000 E(NOE )=8.405 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 581357 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581618 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581759 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581792 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-2372.100 E(kin)=7448.400 temperature=494.715 | | Etotal =-9820.500 grad(E)=35.342 E(BOND)=2383.923 E(ANGL)=2064.698 | | E(DIHE)=1491.791 E(IMPR)=190.726 E(VDW )=427.690 E(ELEC)=-16431.908 | | E(HARM)=0.000 E(CDIH)=13.754 E(NCS )=0.000 E(NOE )=38.826 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2386.365 E(kin)=7528.674 temperature=500.046 | | Etotal =-9915.038 grad(E)=35.095 E(BOND)=2377.159 E(ANGL)=2066.232 | | E(DIHE)=1473.179 E(IMPR)=190.810 E(VDW )=515.563 E(ELEC)=-16593.590 | | E(HARM)=0.000 E(CDIH)=13.314 E(NCS )=0.000 E(NOE )=42.296 | | 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)=29.809 E(kin)=42.310 temperature=2.810 | | Etotal =47.571 grad(E)=0.151 E(BOND)=60.305 E(ANGL)=36.364 | | E(DIHE)=7.528 E(IMPR)=9.728 E(VDW )=34.455 E(ELEC)=71.394 | | E(HARM)=0.000 E(CDIH)=5.120 E(NCS )=0.000 E(NOE )=5.847 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1300 steps ----------------------------- | E(kin)+E(total)=-2078.406 E(kin)=7535.494 temperature=500.499 | | Etotal =-9613.901 grad(E)=35.280 E(BOND)=2405.994 E(ANGL)=2082.703 | | E(DIHE)=1522.143 E(IMPR)=173.436 E(VDW )=622.791 E(ELEC)=-16479.198 | | E(HARM)=0.000 E(CDIH)=13.554 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)=448.443 E(kin)=55.215 temperature=3.667 | | Etotal =443.168 grad(E)=0.592 E(BOND)=84.032 E(ANGL)=45.182 | | E(DIHE)=77.590 E(IMPR)=14.457 E(VDW )=105.438 E(ELEC)=300.804 | | E(HARM)=0.000 E(CDIH)=4.441 E(NCS )=0.000 E(NOE )=8.335 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 581766 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581696 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581792 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581532 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-2448.940 E(kin)=7472.625 temperature=496.324 | | Etotal =-9921.565 grad(E)=35.094 E(BOND)=2403.198 E(ANGL)=2091.078 | | E(DIHE)=1460.467 E(IMPR)=163.756 E(VDW )=447.453 E(ELEC)=-16550.777 | | E(HARM)=0.000 E(CDIH)=15.472 E(NCS )=0.000 E(NOE )=47.788 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2371.619 E(kin)=7537.726 temperature=500.648 | | Etotal =-9909.344 grad(E)=35.087 E(BOND)=2372.271 E(ANGL)=2066.713 | | E(DIHE)=1465.845 E(IMPR)=180.922 E(VDW )=437.023 E(ELEC)=-16492.322 | | E(HARM)=0.000 E(CDIH)=14.545 E(NCS )=0.000 E(NOE )=45.659 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=48.378 E(kin)=46.695 temperature=3.101 | | Etotal =68.123 grad(E)=0.233 E(BOND)=50.260 E(ANGL)=39.416 | | E(DIHE)=11.144 E(IMPR)=8.335 E(VDW )=24.609 E(ELEC)=52.069 | | E(HARM)=0.000 E(CDIH)=3.762 E(NCS )=0.000 E(NOE )=7.117 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1350 steps ----------------------------- | E(kin)+E(total)=-2089.266 E(kin)=7535.577 temperature=500.505 | | Etotal =-9624.843 grad(E)=35.272 E(BOND)=2404.745 E(ANGL)=2082.111 | | E(DIHE)=1520.058 E(IMPR)=173.713 E(VDW )=615.911 E(ELEC)=-16479.684 | | E(HARM)=0.000 E(CDIH)=13.591 E(NCS )=0.000 E(NOE )=44.712 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1350 steps ----------------------- | E(kin)+E(total)=443.628 E(kin)=54.925 temperature=3.648 | | Etotal =438.645 grad(E)=0.584 E(BOND)=83.271 E(ANGL)=45.083 | | E(DIHE)=76.909 E(IMPR)=14.347 E(VDW )=109.356 E(ELEC)=295.362 | | E(HARM)=0.000 E(CDIH)=4.421 E(NCS )=0.000 E(NOE )=8.295 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 581575 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581572 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581858 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581948 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581790 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-2438.024 E(kin)=7462.322 temperature=495.639 | | Etotal =-9900.347 grad(E)=35.645 E(BOND)=2431.794 E(ANGL)=2076.977 | | E(DIHE)=1476.717 E(IMPR)=166.880 E(VDW )=509.286 E(ELEC)=-16625.328 | | E(HARM)=0.000 E(CDIH)=18.049 E(NCS )=0.000 E(NOE )=45.278 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2459.815 E(kin)=7528.095 temperature=500.008 | | Etotal =-9987.911 grad(E)=34.999 E(BOND)=2369.195 E(ANGL)=2071.326 | | E(DIHE)=1478.717 E(IMPR)=169.598 E(VDW )=439.424 E(ELEC)=-16575.990 | | E(HARM)=0.000 E(CDIH)=14.003 E(NCS )=0.000 E(NOE )=45.815 | | 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)=28.792 E(kin)=46.038 temperature=3.058 | | Etotal =52.546 grad(E)=0.304 E(BOND)=53.372 E(ANGL)=27.596 | | E(DIHE)=11.219 E(IMPR)=3.978 E(VDW )=31.389 E(ELEC)=55.097 | | E(HARM)=0.000 E(CDIH)=5.469 E(NCS )=0.000 E(NOE )=4.352 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1400 steps ----------------------------- | E(kin)+E(total)=-2102.500 E(kin)=7535.310 temperature=500.487 | | Etotal =-9637.810 grad(E)=35.263 E(BOND)=2403.475 E(ANGL)=2081.726 | | E(DIHE)=1518.581 E(IMPR)=173.566 E(VDW )=609.608 E(ELEC)=-16483.123 | | E(HARM)=0.000 E(CDIH)=13.606 E(NCS )=0.000 E(NOE )=44.752 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1400 steps ----------------------- | E(kin)+E(total)=441.061 E(kin)=54.650 temperature=3.630 | | Etotal =436.091 grad(E)=0.578 E(BOND)=82.654 E(ANGL)=44.621 | | E(DIHE)=75.941 E(IMPR)=14.129 E(VDW )=112.425 E(ELEC)=290.776 | | E(HARM)=0.000 E(CDIH)=4.464 E(NCS )=0.000 E(NOE )=8.189 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 581878 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581929 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582062 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581888 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-2490.773 E(kin)=7472.105 temperature=496.289 | | Etotal =-9962.878 grad(E)=35.294 E(BOND)=2379.637 E(ANGL)=2105.693 | | E(DIHE)=1482.901 E(IMPR)=174.009 E(VDW )=570.805 E(ELEC)=-16729.426 | | E(HARM)=0.000 E(CDIH)=15.301 E(NCS )=0.000 E(NOE )=38.201 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2465.394 E(kin)=7533.826 temperature=500.389 | | Etotal =-9999.219 grad(E)=35.029 E(BOND)=2375.345 E(ANGL)=2074.642 | | E(DIHE)=1480.957 E(IMPR)=176.304 E(VDW )=522.018 E(ELEC)=-16684.943 | | E(HARM)=0.000 E(CDIH)=14.039 E(NCS )=0.000 E(NOE )=42.419 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.833 E(kin)=40.338 temperature=2.679 | | Etotal =44.559 grad(E)=0.204 E(BOND)=46.705 E(ANGL)=39.591 | | E(DIHE)=9.104 E(IMPR)=4.343 E(VDW )=23.634 E(ELEC)=40.339 | | E(HARM)=0.000 E(CDIH)=3.268 E(NCS )=0.000 E(NOE )=7.333 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1450 steps ----------------------------- | E(kin)+E(total)=-2115.013 E(kin)=7535.259 temperature=500.484 | | Etotal =-9650.272 grad(E)=35.255 E(BOND)=2402.505 E(ANGL)=2081.482 | | E(DIHE)=1517.284 E(IMPR)=173.660 E(VDW )=606.588 E(ELEC)=-16490.083 | | E(HARM)=0.000 E(CDIH)=13.621 E(NCS )=0.000 E(NOE )=44.671 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1450 steps ----------------------- | E(kin)+E(total)=438.446 E(kin)=54.220 temperature=3.601 | | Etotal =433.630 grad(E)=0.571 E(BOND)=81.839 E(ANGL)=44.476 | | E(DIHE)=74.954 E(IMPR)=13.915 E(VDW )=111.706 E(ELEC)=288.179 | | E(HARM)=0.000 E(CDIH)=4.428 E(NCS )=0.000 E(NOE )=8.172 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 582191 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582215 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582334 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582456 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-2425.151 E(kin)=7519.694 temperature=499.450 | | Etotal =-9944.845 grad(E)=35.351 E(BOND)=2433.934 E(ANGL)=2081.880 | | E(DIHE)=1485.364 E(IMPR)=173.333 E(VDW )=415.354 E(ELEC)=-16602.744 | | E(HARM)=0.000 E(CDIH)=18.036 E(NCS )=0.000 E(NOE )=49.997 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2477.346 E(kin)=7521.077 temperature=499.542 | | Etotal =-9998.423 grad(E)=35.020 E(BOND)=2368.246 E(ANGL)=2083.437 | | E(DIHE)=1488.490 E(IMPR)=184.833 E(VDW )=504.377 E(ELEC)=-16688.916 | | E(HARM)=0.000 E(CDIH)=13.466 E(NCS )=0.000 E(NOE )=47.645 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.991 E(kin)=39.078 temperature=2.595 | | Etotal =44.724 grad(E)=0.228 E(BOND)=50.235 E(ANGL)=35.556 | | E(DIHE)=9.765 E(IMPR)=6.986 E(VDW )=43.706 E(ELEC)=82.212 | | E(HARM)=0.000 E(CDIH)=3.412 E(NCS )=0.000 E(NOE )=6.293 | | 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 1500 steps ----------------------------- | E(kin)+E(total)=-2127.091 E(kin)=7534.786 temperature=500.452 | | Etotal =-9661.877 grad(E)=35.247 E(BOND)=2401.363 E(ANGL)=2081.547 | | E(DIHE)=1516.324 E(IMPR)=174.033 E(VDW )=603.181 E(ELEC)=-16496.710 | | E(HARM)=0.000 E(CDIH)=13.616 E(NCS )=0.000 E(NOE )=44.770 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1500 steps ----------------------- | E(kin)+E(total)=435.969 E(kin)=53.844 temperature=3.576 | | Etotal =430.975 grad(E)=0.565 E(BOND)=81.217 E(ANGL)=44.209 | | E(DIHE)=73.897 E(IMPR)=13.886 E(VDW )=111.636 E(ELEC)=285.969 | | E(HARM)=0.000 E(CDIH)=4.398 E(NCS )=0.000 E(NOE )=8.134 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 582733 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582951 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583221 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583395 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583686 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-2430.512 E(kin)=7605.486 temperature=505.148 | | Etotal =-10035.998 grad(E)=34.769 E(BOND)=2408.175 E(ANGL)=2072.267 | | E(DIHE)=1472.581 E(IMPR)=163.624 E(VDW )=489.893 E(ELEC)=-16693.969 | | E(HARM)=0.000 E(CDIH)=15.195 E(NCS )=0.000 E(NOE )=36.235 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2445.073 E(kin)=7529.707 temperature=500.115 | | Etotal =-9974.781 grad(E)=35.037 E(BOND)=2376.200 E(ANGL)=2044.600 | | E(DIHE)=1483.743 E(IMPR)=170.066 E(VDW )=430.147 E(ELEC)=-16540.317 | | E(HARM)=0.000 E(CDIH)=13.635 E(NCS )=0.000 E(NOE )=47.146 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.982 E(kin)=46.094 temperature=3.062 | | Etotal =48.648 grad(E)=0.180 E(BOND)=44.000 E(ANGL)=26.050 | | E(DIHE)=7.659 E(IMPR)=4.992 E(VDW )=56.283 E(ELEC)=69.218 | | E(HARM)=0.000 E(CDIH)=4.256 E(NCS )=0.000 E(NOE )=4.889 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1550 steps ----------------------------- | E(kin)+E(total)=-2137.349 E(kin)=7534.622 temperature=500.441 | | Etotal =-9671.971 grad(E)=35.240 E(BOND)=2400.551 E(ANGL)=2080.355 | | E(DIHE)=1515.273 E(IMPR)=173.905 E(VDW )=597.599 E(ELEC)=-16498.117 | | E(HARM)=0.000 E(CDIH)=13.616 E(NCS )=0.000 E(NOE )=44.847 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1550 steps ----------------------- | E(kin)+E(total)=432.569 E(kin)=53.619 temperature=3.561 | | Etotal =427.646 grad(E)=0.558 E(BOND)=80.410 E(ANGL)=44.226 | | E(DIHE)=72.936 E(IMPR)=13.708 E(VDW )=114.444 E(ELEC)=281.699 | | E(HARM)=0.000 E(CDIH)=4.394 E(NCS )=0.000 E(NOE )=8.061 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 583717 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584029 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584275 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584631 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-2483.715 E(kin)=7588.522 temperature=504.021 | | Etotal =-10072.236 grad(E)=34.389 E(BOND)=2433.629 E(ANGL)=2008.952 | | E(DIHE)=1481.247 E(IMPR)=174.499 E(VDW )=480.695 E(ELEC)=-16699.243 | | E(HARM)=0.000 E(CDIH)=9.662 E(NCS )=0.000 E(NOE )=38.323 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2469.412 E(kin)=7533.830 temperature=500.389 | | Etotal =-10003.242 grad(E)=34.973 E(BOND)=2372.375 E(ANGL)=2084.064 | | E(DIHE)=1476.401 E(IMPR)=168.175 E(VDW )=479.613 E(ELEC)=-16635.009 | | E(HARM)=0.000 E(CDIH)=14.692 E(NCS )=0.000 E(NOE )=36.447 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.829 E(kin)=41.153 temperature=2.733 | | Etotal =42.142 grad(E)=0.296 E(BOND)=48.240 E(ANGL)=36.035 | | E(DIHE)=5.714 E(IMPR)=7.326 E(VDW )=21.166 E(ELEC)=43.881 | | E(HARM)=0.000 E(CDIH)=6.431 E(NCS )=0.000 E(NOE )=3.717 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1600 steps ----------------------------- | E(kin)+E(total)=-2147.726 E(kin)=7534.597 temperature=500.440 | | Etotal =-9682.323 grad(E)=35.232 E(BOND)=2399.671 E(ANGL)=2080.471 | | E(DIHE)=1514.059 E(IMPR)=173.726 E(VDW )=593.912 E(ELEC)=-16502.395 | | E(HARM)=0.000 E(CDIH)=13.650 E(NCS )=0.000 E(NOE )=44.584 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1600 steps ----------------------- | E(kin)+E(total)=429.668 E(kin)=53.274 temperature=3.538 | | Etotal =424.904 grad(E)=0.553 E(BOND)=79.752 E(ANGL)=43.998 | | E(DIHE)=72.112 E(IMPR)=13.591 E(VDW )=114.558 E(ELEC)=278.392 | | E(HARM)=0.000 E(CDIH)=4.476 E(NCS )=0.000 E(NOE )=8.094 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 585022 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585252 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585624 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585869 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586065 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-2427.245 E(kin)=7520.370 temperature=499.495 | | Etotal =-9947.615 grad(E)=34.374 E(BOND)=2390.263 E(ANGL)=2027.000 | | E(DIHE)=1483.917 E(IMPR)=168.291 E(VDW )=458.682 E(ELEC)=-16544.282 | | E(HARM)=0.000 E(CDIH)=10.589 E(NCS )=0.000 E(NOE )=57.926 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2460.503 E(kin)=7518.813 temperature=499.391 | | Etotal =-9979.316 grad(E)=34.943 E(BOND)=2361.961 E(ANGL)=2043.438 | | E(DIHE)=1480.836 E(IMPR)=174.514 E(VDW )=479.581 E(ELEC)=-16574.252 | | E(HARM)=0.000 E(CDIH)=12.443 E(NCS )=0.000 E(NOE )=42.164 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.268 E(kin)=45.839 temperature=3.045 | | Etotal =55.835 grad(E)=0.449 E(BOND)=36.781 E(ANGL)=37.076 | | E(DIHE)=8.592 E(IMPR)=3.580 E(VDW )=25.851 E(ELEC)=55.203 | | E(HARM)=0.000 E(CDIH)=3.358 E(NCS )=0.000 E(NOE )=4.715 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1650 steps ----------------------------- | E(kin)+E(total)=-2157.204 E(kin)=7534.119 temperature=500.408 | | Etotal =-9691.323 grad(E)=35.223 E(BOND)=2398.528 E(ANGL)=2079.349 | | E(DIHE)=1513.052 E(IMPR)=173.750 E(VDW )=590.447 E(ELEC)=-16504.572 | | E(HARM)=0.000 E(CDIH)=13.613 E(NCS )=0.000 E(NOE )=44.511 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1650 steps ----------------------- | E(kin)+E(total)=426.512 E(kin)=53.133 temperature=3.529 | | Etotal =421.614 grad(E)=0.553 E(BOND)=79.060 E(ANGL)=44.261 | | E(DIHE)=71.255 E(IMPR)=13.398 E(VDW )=114.587 E(ELEC)=274.586 | | E(HARM)=0.000 E(CDIH)=4.451 E(NCS )=0.000 E(NOE )=8.023 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 586492 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586776 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587090 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587395 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587462 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-2551.052 E(kin)=7530.247 temperature=500.151 | | Etotal =-10081.298 grad(E)=34.621 E(BOND)=2379.155 E(ANGL)=2019.843 | | E(DIHE)=1483.250 E(IMPR)=179.621 E(VDW )=561.489 E(ELEC)=-16763.557 | | E(HARM)=0.000 E(CDIH)=11.926 E(NCS )=0.000 E(NOE )=46.977 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2455.661 E(kin)=7544.292 temperature=501.084 | | Etotal =-9999.953 grad(E)=34.935 E(BOND)=2358.041 E(ANGL)=2063.585 | | E(DIHE)=1479.682 E(IMPR)=176.583 E(VDW )=481.497 E(ELEC)=-16618.122 | | E(HARM)=0.000 E(CDIH)=11.050 E(NCS )=0.000 E(NOE )=47.731 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.354 E(kin)=43.825 temperature=2.911 | | Etotal =69.205 grad(E)=0.370 E(BOND)=47.701 E(ANGL)=38.890 | | E(DIHE)=5.818 E(IMPR)=3.247 E(VDW )=62.252 E(ELEC)=100.928 | | E(HARM)=0.000 E(CDIH)=3.620 E(NCS )=0.000 E(NOE )=8.593 | | 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 1700 steps ----------------------------- | E(kin)+E(total)=-2165.982 E(kin)=7534.418 temperature=500.428 | | Etotal =-9700.400 grad(E)=35.214 E(BOND)=2397.337 E(ANGL)=2078.885 | | E(DIHE)=1512.070 E(IMPR)=173.833 E(VDW )=587.243 E(ELEC)=-16507.912 | | E(HARM)=0.000 E(CDIH)=13.538 E(NCS )=0.000 E(NOE )=44.606 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1700 steps ----------------------- | E(kin)+E(total)=423.286 E(kin)=52.910 temperature=3.514 | | Etotal =418.797 grad(E)=0.550 E(BOND)=78.615 E(ANGL)=44.193 | | E(DIHE)=70.432 E(IMPR)=13.220 E(VDW )=114.878 E(ELEC)=271.749 | | E(HARM)=0.000 E(CDIH)=4.450 E(NCS )=0.000 E(NOE )=8.059 | | 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 587926 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588010 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588559 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588749 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-2425.874 E(kin)=7514.902 temperature=499.132 | | Etotal =-9940.776 grad(E)=35.500 E(BOND)=2416.398 E(ANGL)=2134.549 | | E(DIHE)=1471.574 E(IMPR)=170.644 E(VDW )=485.071 E(ELEC)=-16670.506 | | E(HARM)=0.000 E(CDIH)=7.764 E(NCS )=0.000 E(NOE )=43.728 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2510.490 E(kin)=7514.595 temperature=499.111 | | Etotal =-10025.086 grad(E)=34.890 E(BOND)=2360.512 E(ANGL)=2066.378 | | E(DIHE)=1470.919 E(IMPR)=169.960 E(VDW )=516.745 E(ELEC)=-16668.341 | | E(HARM)=0.000 E(CDIH)=10.213 E(NCS )=0.000 E(NOE )=48.528 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=57.442 E(kin)=55.316 temperature=3.674 | | Etotal =83.684 grad(E)=0.469 E(BOND)=51.331 E(ANGL)=55.758 | | E(DIHE)=6.680 E(IMPR)=5.566 E(VDW )=24.100 E(ELEC)=64.210 | | E(HARM)=0.000 E(CDIH)=3.832 E(NCS )=0.000 E(NOE )=5.690 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1750 steps ----------------------------- | E(kin)+E(total)=-2175.825 E(kin)=7533.852 temperature=500.390 | | Etotal =-9709.677 grad(E)=35.205 E(BOND)=2396.285 E(ANGL)=2078.528 | | E(DIHE)=1510.895 E(IMPR)=173.722 E(VDW )=585.229 E(ELEC)=-16512.496 | | E(HARM)=0.000 E(CDIH)=13.443 E(NCS )=0.000 E(NOE )=44.718 | | 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 1750 steps ----------------------- | E(kin)+E(total)=421.237 E(kin)=53.083 temperature=3.526 | | Etotal =416.540 grad(E)=0.551 E(BOND)=78.209 E(ANGL)=44.614 | | E(DIHE)=69.766 E(IMPR)=13.080 E(VDW )=113.905 E(ELEC)=269.388 | | E(HARM)=0.000 E(CDIH)=4.468 E(NCS )=0.000 E(NOE )=8.028 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 588964 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589034 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589101 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589441 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589476 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-2515.040 E(kin)=7544.186 temperature=501.077 | | Etotal =-10059.227 grad(E)=35.229 E(BOND)=2370.644 E(ANGL)=2081.473 | | E(DIHE)=1458.666 E(IMPR)=176.292 E(VDW )=437.841 E(ELEC)=-16623.816 | | E(HARM)=0.000 E(CDIH)=8.828 E(NCS )=0.000 E(NOE )=30.844 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2455.811 E(kin)=7539.987 temperature=500.798 | | Etotal =-9995.797 grad(E)=35.019 E(BOND)=2368.015 E(ANGL)=2094.095 | | E(DIHE)=1470.292 E(IMPR)=170.168 E(VDW )=502.882 E(ELEC)=-16650.556 | | E(HARM)=0.000 E(CDIH)=11.432 E(NCS )=0.000 E(NOE )=37.874 | | 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)=43.153 E(kin)=63.854 temperature=4.241 | | Etotal =74.682 grad(E)=0.283 E(BOND)=44.325 E(ANGL)=50.690 | | E(DIHE)=8.381 E(IMPR)=4.806 E(VDW )=58.778 E(ELEC)=57.315 | | E(HARM)=0.000 E(CDIH)=3.219 E(NCS )=0.000 E(NOE )=4.595 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1800 steps ----------------------------- | E(kin)+E(total)=-2183.602 E(kin)=7534.022 temperature=500.402 | | Etotal =-9717.625 grad(E)=35.200 E(BOND)=2395.500 E(ANGL)=2078.960 | | E(DIHE)=1509.767 E(IMPR)=173.624 E(VDW )=582.941 E(ELEC)=-16516.331 | | E(HARM)=0.000 E(CDIH)=13.387 E(NCS )=0.000 E(NOE )=44.528 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1800 steps ----------------------- | E(kin)+E(total)=417.948 E(kin)=53.421 temperature=3.548 | | Etotal =413.584 grad(E)=0.546 E(BOND)=77.608 E(ANGL)=44.867 | | E(DIHE)=69.127 E(IMPR)=12.935 E(VDW )=113.548 E(ELEC)=266.758 | | E(HARM)=0.000 E(CDIH)=4.450 E(NCS )=0.000 E(NOE )=8.032 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 589853 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590030 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590276 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590342 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-2376.091 E(kin)=7455.158 temperature=495.163 | | Etotal =-9831.249 grad(E)=35.622 E(BOND)=2434.856 E(ANGL)=2074.575 | | E(DIHE)=1498.003 E(IMPR)=175.091 E(VDW )=447.054 E(ELEC)=-16518.575 | | E(HARM)=0.000 E(CDIH)=10.104 E(NCS )=0.000 E(NOE )=47.642 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2469.419 E(kin)=7508.658 temperature=498.717 | | Etotal =-9978.078 grad(E)=35.058 E(BOND)=2366.374 E(ANGL)=2045.281 | | E(DIHE)=1480.459 E(IMPR)=162.766 E(VDW )=407.679 E(ELEC)=-16494.015 | | E(HARM)=0.000 E(CDIH)=13.346 E(NCS )=0.000 E(NOE )=40.032 | | 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)=37.960 E(kin)=51.145 temperature=3.397 | | Etotal =67.244 grad(E)=0.338 E(BOND)=44.783 E(ANGL)=40.506 | | E(DIHE)=11.284 E(IMPR)=10.038 E(VDW )=29.805 E(ELEC)=43.749 | | E(HARM)=0.000 E(CDIH)=3.401 E(NCS )=0.000 E(NOE )=4.779 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1850 steps ----------------------------- | E(kin)+E(total)=-2191.327 E(kin)=7533.337 temperature=500.356 | | Etotal =-9724.664 grad(E)=35.196 E(BOND)=2394.713 E(ANGL)=2078.050 | | E(DIHE)=1508.975 E(IMPR)=173.330 E(VDW )=578.204 E(ELEC)=-16515.728 | | E(HARM)=0.000 E(CDIH)=13.386 E(NCS )=0.000 E(NOE )=44.406 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1850 steps ----------------------- | E(kin)+E(total)=414.905 E(kin)=53.519 temperature=3.555 | | Etotal =410.286 grad(E)=0.542 E(BOND)=77.050 E(ANGL)=45.087 | | E(DIHE)=68.377 E(IMPR)=12.985 E(VDW )=115.656 E(ELEC)=263.252 | | E(HARM)=0.000 E(CDIH)=4.425 E(NCS )=0.000 E(NOE )=7.995 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 590639 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590684 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590945 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591104 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591517 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-2475.739 E(kin)=7522.053 temperature=499.607 | | Etotal =-9997.791 grad(E)=35.162 E(BOND)=2392.209 E(ANGL)=2046.362 | | E(DIHE)=1472.952 E(IMPR)=179.271 E(VDW )=411.412 E(ELEC)=-16557.067 | | E(HARM)=0.000 E(CDIH)=15.221 E(NCS )=0.000 E(NOE )=41.850 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2451.237 E(kin)=7541.383 temperature=500.890 | | Etotal =-9992.620 grad(E)=35.054 E(BOND)=2359.058 E(ANGL)=2041.733 | | E(DIHE)=1481.030 E(IMPR)=169.063 E(VDW )=445.361 E(ELEC)=-16542.490 | | E(HARM)=0.000 E(CDIH)=13.698 E(NCS )=0.000 E(NOE )=39.929 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=52.169 E(kin)=41.404 temperature=2.750 | | Etotal =57.706 grad(E)=0.219 E(BOND)=42.089 E(ANGL)=35.007 | | E(DIHE)=11.359 E(IMPR)=5.793 E(VDW )=19.163 E(ELEC)=54.311 | | E(HARM)=0.000 E(CDIH)=4.740 E(NCS )=0.000 E(NOE )=3.089 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1900 steps ----------------------------- | E(kin)+E(total)=-2198.167 E(kin)=7533.548 temperature=500.370 | | Etotal =-9731.715 grad(E)=35.192 E(BOND)=2393.774 E(ANGL)=2077.094 | | E(DIHE)=1508.239 E(IMPR)=173.218 E(VDW )=574.708 E(ELEC)=-16516.432 | | E(HARM)=0.000 E(CDIH)=13.394 E(NCS )=0.000 E(NOE )=44.288 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1900 steps ----------------------- | E(kin)+E(total)=411.605 E(kin)=53.251 temperature=3.537 | | Etotal =407.225 grad(E)=0.537 E(BOND)=76.548 E(ANGL)=45.226 | | E(DIHE)=67.645 E(IMPR)=12.866 E(VDW )=116.130 E(ELEC)=259.949 | | E(HARM)=0.000 E(CDIH)=4.434 E(NCS )=0.000 E(NOE )=7.937 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 591862 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592115 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592304 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592405 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592563 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-2381.060 E(kin)=7600.210 temperature=504.798 | | Etotal =-9981.270 grad(E)=35.444 E(BOND)=2382.891 E(ANGL)=2070.277 | | E(DIHE)=1477.578 E(IMPR)=173.889 E(VDW )=497.880 E(ELEC)=-16641.576 | | E(HARM)=0.000 E(CDIH)=13.743 E(NCS )=0.000 E(NOE )=44.048 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2399.150 E(kin)=7519.448 temperature=499.434 | | Etotal =-9918.597 grad(E)=35.159 E(BOND)=2369.974 E(ANGL)=2060.702 | | E(DIHE)=1483.071 E(IMPR)=175.381 E(VDW )=421.555 E(ELEC)=-16479.276 | | E(HARM)=0.000 E(CDIH)=12.716 E(NCS )=0.000 E(NOE )=37.281 | | 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)=59.370 E(kin)=56.187 temperature=3.732 | | Etotal =74.007 grad(E)=0.333 E(BOND)=39.881 E(ANGL)=51.960 | | E(DIHE)=6.537 E(IMPR)=8.404 E(VDW )=30.159 E(ELEC)=64.893 | | E(HARM)=0.000 E(CDIH)=3.510 E(NCS )=0.000 E(NOE )=3.185 | | 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 1950 steps ----------------------------- | E(kin)+E(total)=-2203.320 E(kin)=7533.187 temperature=500.346 | | Etotal =-9736.507 grad(E)=35.192 E(BOND)=2393.164 E(ANGL)=2076.674 | | E(DIHE)=1507.594 E(IMPR)=173.273 E(VDW )=570.781 E(ELEC)=-16515.479 | | E(HARM)=0.000 E(CDIH)=13.377 E(NCS )=0.000 E(NOE )=44.109 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1950 steps ----------------------- | E(kin)+E(total)=407.645 E(kin)=53.375 temperature=3.545 | | Etotal =403.228 grad(E)=0.532 E(BOND)=75.923 E(ANGL)=45.485 | | E(DIHE)=66.898 E(IMPR)=12.775 E(VDW )=117.259 E(ELEC)=256.873 | | E(HARM)=0.000 E(CDIH)=4.414 E(NCS )=0.000 E(NOE )=7.929 | | 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 592634 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592972 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593533 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593567 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-2443.469 E(kin)=7496.638 temperature=497.919 | | Etotal =-9940.107 grad(E)=34.902 E(BOND)=2313.692 E(ANGL)=2063.753 | | E(DIHE)=1468.362 E(IMPR)=178.321 E(VDW )=564.488 E(ELEC)=-16590.347 | | E(HARM)=0.000 E(CDIH)=9.521 E(NCS )=0.000 E(NOE )=52.102 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2504.668 E(kin)=7530.977 temperature=500.199 | | Etotal =-10035.645 grad(E)=35.099 E(BOND)=2362.184 E(ANGL)=2056.415 | | E(DIHE)=1465.322 E(IMPR)=169.254 E(VDW )=500.842 E(ELEC)=-16641.100 | | E(HARM)=0.000 E(CDIH)=12.826 E(NCS )=0.000 E(NOE )=38.612 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.292 E(kin)=60.318 temperature=4.006 | | Etotal =66.056 grad(E)=0.399 E(BOND)=42.202 E(ANGL)=42.917 | | E(DIHE)=8.215 E(IMPR)=4.306 E(VDW )=22.576 E(ELEC)=45.795 | | E(HARM)=0.000 E(CDIH)=3.039 E(NCS )=0.000 E(NOE )=5.092 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 2000 steps ----------------------------- | E(kin)+E(total)=-2210.854 E(kin)=7533.132 temperature=500.342 | | Etotal =-9743.986 grad(E)=35.189 E(BOND)=2392.390 E(ANGL)=2076.167 | | E(DIHE)=1506.537 E(IMPR)=173.173 E(VDW )=569.033 E(ELEC)=-16518.620 | | E(HARM)=0.000 E(CDIH)=13.363 E(NCS )=0.000 E(NOE )=43.971 | | 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 2000 steps ----------------------- | E(kin)+E(total)=405.307 E(kin)=53.561 temperature=3.557 | | Etotal =401.022 grad(E)=0.530 E(BOND)=75.420 E(ANGL)=45.532 | | E(DIHE)=66.398 E(IMPR)=12.649 E(VDW )=116.353 E(ELEC)=254.501 | | E(HARM)=0.000 E(CDIH)=4.385 E(NCS )=0.000 E(NOE )=7.917 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -12.72701 4.46414 -25.25856 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: 5051 atoms have been selected out of 5051 SELRPN: 5051 atoms have been selected out of 5051 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 5051 SELRPN: 0 atoms have been selected out of 5051 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 5051 SELRPN: 779 atoms have been selected out of 5051 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 5051 SELRPN: 779 atoms have been selected out of 5051 SELRPN: 779 atoms have been selected out of 5051 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5051 atoms have been selected out of 5051 SELRPN: 5051 atoms have been selected out of 5051 SELRPN: 5051 atoms have been selected out of 5051 SELRPN: 5051 atoms have been selected out of 5051 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 5051 SELRPN: 11 atoms have been selected out of 5051 SELRPN: 11 atoms have been selected out of 5051 SELRPN: 11 atoms have been selected out of 5051 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 5051 SELRPN: 9 atoms have been selected out of 5051 SELRPN: 9 atoms have been selected out of 5051 SELRPN: 9 atoms have been selected out of 5051 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 5051 SELRPN: 6 atoms have been selected out of 5051 SELRPN: 6 atoms have been selected out of 5051 SELRPN: 6 atoms have been selected out of 5051 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 5051 SELRPN: 6 atoms have been selected out of 5051 SELRPN: 6 atoms have been selected out of 5051 SELRPN: 6 atoms have been selected out of 5051 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 5051 SELRPN: 101 atoms have been selected out of 5051 SELRPN: 101 atoms have been selected out of 5051 SELRPN: 96 atoms have been selected out of 5051 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 5051 SELRPN: 101 atoms have been selected out of 5051 SELRPN: 101 atoms have been selected out of 5051 SELRPN: 101 atoms have been selected out of 5051 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 5051 SELRPN: 101 atoms have been selected out of 5051 SELRPN: 101 atoms have been selected out of 5051 SELRPN: 101 atoms have been selected out of 5051 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 5051 SELRPN: 101 atoms have been selected out of 5051 SELRPN: 101 atoms have been selected out of 5051 SELRPN: 101 atoms have been selected out of 5051 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 5051 SELRPN: 101 atoms have been selected out of 5051 SELRPN: 101 atoms have been selected out of 5051 SELRPN: 101 atoms have been selected out of 5051 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5051 atoms have been selected out of 5051 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5051 atoms have been selected out of 5051 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5051 atoms have been selected out of 5051 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= 15153 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -12.72701 4.46414 -25.25856 velocity [A/ps] : -0.02813 -0.00756 -0.00476 ang. mom. [amu A/ps] : 345666.52621 -13229.20546-250516.80352 kin. ener. [Kcal/mol] : 0.26289 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -12.72701 4.46414 -25.25856 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 12460 exclusions, 4145 interactions(1-4) and 8315 GB exclusions NBONDS: found 593832 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)=-1366.692 E(kin)=7505.531 temperature=498.509 | | Etotal =-8872.222 grad(E)=34.500 E(BOND)=2275.915 E(ANGL)=2119.178 | | E(DIHE)=2447.271 E(IMPR)=249.649 E(VDW )=564.488 E(ELEC)=-16590.347 | | E(HARM)=0.000 E(CDIH)=9.521 E(NCS )=0.000 E(NOE )=52.102 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 593714 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593794 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593412 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593273 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1572.761 E(kin)=7567.217 temperature=502.606 | | Etotal =-9139.978 grad(E)=34.599 E(BOND)=2332.639 E(ANGL)=2054.259 | | E(DIHE)=2325.657 E(IMPR)=214.949 E(VDW )=468.779 E(ELEC)=-16611.331 | | E(HARM)=0.000 E(CDIH)=26.389 E(NCS )=0.000 E(NOE )=48.680 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1418.565 E(kin)=7555.810 temperature=501.849 | | Etotal =-8974.376 grad(E)=34.828 E(BOND)=2334.682 E(ANGL)=2117.806 | | E(DIHE)=2347.464 E(IMPR)=226.060 E(VDW )=504.119 E(ELEC)=-16558.024 | | E(HARM)=0.000 E(CDIH)=11.274 E(NCS )=0.000 E(NOE )=42.243 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=73.761 E(kin)=46.126 temperature=3.064 | | Etotal =100.213 grad(E)=0.360 E(BOND)=37.875 E(ANGL)=38.875 | | E(DIHE)=31.175 E(IMPR)=8.836 E(VDW )=37.844 E(ELEC)=32.715 | | E(HARM)=0.000 E(CDIH)=4.171 E(NCS )=0.000 E(NOE )=9.673 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 593463 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593304 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593592 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593642 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1493.082 E(kin)=7555.184 temperature=501.807 | | Etotal =-9048.266 grad(E)=34.602 E(BOND)=2243.211 E(ANGL)=2114.250 | | E(DIHE)=2310.200 E(IMPR)=201.302 E(VDW )=433.853 E(ELEC)=-16405.213 | | E(HARM)=0.000 E(CDIH)=13.759 E(NCS )=0.000 E(NOE )=40.372 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1557.067 E(kin)=7516.814 temperature=499.259 | | Etotal =-9073.881 grad(E)=34.692 E(BOND)=2320.037 E(ANGL)=2081.663 | | E(DIHE)=2314.925 E(IMPR)=219.033 E(VDW )=432.885 E(ELEC)=-16502.263 | | E(HARM)=0.000 E(CDIH)=14.051 E(NCS )=0.000 E(NOE )=45.789 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.448 E(kin)=36.955 temperature=2.455 | | Etotal =46.647 grad(E)=0.211 E(BOND)=42.742 E(ANGL)=44.604 | | E(DIHE)=11.805 E(IMPR)=8.586 E(VDW )=32.461 E(ELEC)=58.091 | | E(HARM)=0.000 E(CDIH)=4.239 E(NCS )=0.000 E(NOE )=5.467 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-1487.816 E(kin)=7536.312 temperature=500.554 | | Etotal =-9024.128 grad(E)=34.760 E(BOND)=2327.359 E(ANGL)=2099.735 | | E(DIHE)=2331.194 E(IMPR)=222.547 E(VDW )=468.502 E(ELEC)=-16530.144 | | E(HARM)=0.000 E(CDIH)=12.662 E(NCS )=0.000 E(NOE )=44.016 | | 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 100 steps ----------------------- | E(kin)+E(total)=88.402 E(kin)=46.118 temperature=3.063 | | Etotal =92.653 grad(E)=0.303 E(BOND)=41.041 E(ANGL)=45.574 | | E(DIHE)=28.641 E(IMPR)=9.394 E(VDW )=50.115 E(ELEC)=54.769 | | E(HARM)=0.000 E(CDIH)=4.429 E(NCS )=0.000 E(NOE )=8.054 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 593871 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593777 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593973 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593933 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1516.330 E(kin)=7574.586 temperature=503.096 | | Etotal =-9090.915 grad(E)=34.720 E(BOND)=2287.249 E(ANGL)=2039.652 | | E(DIHE)=2301.408 E(IMPR)=216.042 E(VDW )=579.571 E(ELEC)=-16567.543 | | E(HARM)=0.000 E(CDIH)=10.532 E(NCS )=0.000 E(NOE )=42.174 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1504.168 E(kin)=7532.421 temperature=500.295 | | Etotal =-9036.588 grad(E)=34.817 E(BOND)=2327.532 E(ANGL)=2062.766 | | E(DIHE)=2296.981 E(IMPR)=205.148 E(VDW )=517.635 E(ELEC)=-16500.207 | | E(HARM)=0.000 E(CDIH)=10.168 E(NCS )=0.000 E(NOE )=43.389 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.852 E(kin)=42.866 temperature=2.847 | | Etotal =43.296 grad(E)=0.146 E(BOND)=38.648 E(ANGL)=29.099 | | E(DIHE)=8.359 E(IMPR)=8.629 E(VDW )=42.246 E(ELEC)=59.900 | | E(HARM)=0.000 E(CDIH)=3.082 E(NCS )=0.000 E(NOE )=4.349 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-1493.267 E(kin)=7535.015 temperature=500.468 | | Etotal =-9028.282 grad(E)=34.779 E(BOND)=2327.417 E(ANGL)=2087.412 | | E(DIHE)=2319.790 E(IMPR)=216.747 E(VDW )=484.879 E(ELEC)=-16520.165 | | E(HARM)=0.000 E(CDIH)=11.831 E(NCS )=0.000 E(NOE )=43.807 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=73.582 E(kin)=45.097 temperature=2.995 | | Etotal =79.890 grad(E)=0.263 E(BOND)=40.259 E(ANGL)=44.392 | | E(DIHE)=28.815 E(IMPR)=12.285 E(VDW )=52.969 E(ELEC)=58.266 | | E(HARM)=0.000 E(CDIH)=4.198 E(NCS )=0.000 E(NOE )=7.046 | | 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 594034 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594006 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593903 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593882 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593390 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1576.439 E(kin)=7558.530 temperature=502.029 | | Etotal =-9134.969 grad(E)=34.697 E(BOND)=2291.078 E(ANGL)=2113.242 | | E(DIHE)=2296.229 E(IMPR)=190.021 E(VDW )=511.685 E(ELEC)=-16592.396 | | E(HARM)=0.000 E(CDIH)=10.007 E(NCS )=0.000 E(NOE )=45.166 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1500.792 E(kin)=7534.761 temperature=500.451 | | Etotal =-9035.553 grad(E)=34.829 E(BOND)=2334.060 E(ANGL)=2078.890 | | E(DIHE)=2299.940 E(IMPR)=199.018 E(VDW )=610.874 E(ELEC)=-16611.412 | | E(HARM)=0.000 E(CDIH)=10.866 E(NCS )=0.000 E(NOE )=42.210 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.712 E(kin)=44.743 temperature=2.972 | | Etotal =55.991 grad(E)=0.252 E(BOND)=44.470 E(ANGL)=28.009 | | E(DIHE)=7.802 E(IMPR)=6.969 E(VDW )=54.196 E(ELEC)=27.160 | | E(HARM)=0.000 E(CDIH)=3.893 E(NCS )=0.000 E(NOE )=4.772 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1495.148 E(kin)=7534.952 temperature=500.463 | | Etotal =-9030.100 grad(E)=34.792 E(BOND)=2329.078 E(ANGL)=2085.281 | | E(DIHE)=2314.828 E(IMPR)=212.315 E(VDW )=516.378 E(ELEC)=-16542.977 | | E(HARM)=0.000 E(CDIH)=11.590 E(NCS )=0.000 E(NOE )=43.408 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=65.190 E(kin)=45.009 temperature=2.989 | | Etotal =74.703 grad(E)=0.261 E(BOND)=41.452 E(ANGL)=41.082 | | E(DIHE)=26.680 E(IMPR)=13.574 E(VDW )=76.257 E(ELEC)=65.512 | | E(HARM)=0.000 E(CDIH)=4.145 E(NCS )=0.000 E(NOE )=6.588 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -12.72701 4.46414 -25.25856 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 5051 SELRPN: 779 atoms have been selected out of 5051 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 5051 SELRPN: 779 atoms have been selected out of 5051 SELRPN: 779 atoms have been selected out of 5051 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5051 atoms have been selected out of 5051 SELRPN: 5051 atoms have been selected out of 5051 SELRPN: 5051 atoms have been selected out of 5051 SELRPN: 5051 atoms have been selected out of 5051 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 5051 SELRPN: 11 atoms have been selected out of 5051 SELRPN: 11 atoms have been selected out of 5051 SELRPN: 11 atoms have been selected out of 5051 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 5051 SELRPN: 9 atoms have been selected out of 5051 SELRPN: 9 atoms have been selected out of 5051 SELRPN: 9 atoms have been selected out of 5051 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 5051 SELRPN: 6 atoms have been selected out of 5051 SELRPN: 6 atoms have been selected out of 5051 SELRPN: 6 atoms have been selected out of 5051 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 5051 SELRPN: 6 atoms have been selected out of 5051 SELRPN: 6 atoms have been selected out of 5051 SELRPN: 6 atoms have been selected out of 5051 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 5051 SELRPN: 101 atoms have been selected out of 5051 SELRPN: 101 atoms have been selected out of 5051 SELRPN: 96 atoms have been selected out of 5051 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 5051 SELRPN: 101 atoms have been selected out of 5051 SELRPN: 101 atoms have been selected out of 5051 SELRPN: 101 atoms have been selected out of 5051 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 5051 SELRPN: 101 atoms have been selected out of 5051 SELRPN: 101 atoms have been selected out of 5051 SELRPN: 101 atoms have been selected out of 5051 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 5051 SELRPN: 101 atoms have been selected out of 5051 SELRPN: 101 atoms have been selected out of 5051 SELRPN: 101 atoms have been selected out of 5051 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 5051 SELRPN: 101 atoms have been selected out of 5051 SELRPN: 101 atoms have been selected out of 5051 SELRPN: 101 atoms have been selected out of 5051 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5051 atoms have been selected out of 5051 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5051 atoms have been selected out of 5051 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5051 atoms have been selected out of 5051 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= 15153 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -12.72701 4.46414 -25.25856 velocity [A/ps] : 0.05011 -0.04284 -0.02467 ang. mom. [amu A/ps] :-150251.89229-153234.83527 11898.76697 kin. ener. [Kcal/mol] : 1.49539 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -12.72701 4.46414 -25.25856 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)=-1908.426 E(kin)=7134.015 temperature=473.834 | | Etotal =-9042.441 grad(E)=34.265 E(BOND)=2251.893 E(ANGL)=2168.946 | | E(DIHE)=2296.229 E(IMPR)=266.029 E(VDW )=511.685 E(ELEC)=-16592.396 | | E(HARM)=0.000 E(CDIH)=10.007 E(NCS )=0.000 E(NOE )=45.166 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 593378 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593321 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593431 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593636 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2236.669 E(kin)=7147.903 temperature=474.756 | | Etotal =-9384.572 grad(E)=34.191 E(BOND)=2316.861 E(ANGL)=1929.475 | | E(DIHE)=2297.166 E(IMPR)=235.993 E(VDW )=553.628 E(ELEC)=-16770.445 | | E(HARM)=0.000 E(CDIH)=12.821 E(NCS )=0.000 E(NOE )=39.930 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2043.533 E(kin)=7193.530 temperature=477.786 | | Etotal =-9237.063 grad(E)=34.268 E(BOND)=2310.566 E(ANGL)=2003.531 | | E(DIHE)=2287.818 E(IMPR)=244.105 E(VDW )=584.799 E(ELEC)=-16720.286 | | E(HARM)=0.000 E(CDIH)=9.079 E(NCS )=0.000 E(NOE )=43.325 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=102.588 E(kin)=37.290 temperature=2.477 | | Etotal =117.612 grad(E)=0.313 E(BOND)=37.433 E(ANGL)=55.455 | | E(DIHE)=14.494 E(IMPR)=11.129 E(VDW )=26.781 E(ELEC)=47.392 | | E(HARM)=0.000 E(CDIH)=2.855 E(NCS )=0.000 E(NOE )=5.359 | | 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 593409 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593446 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593420 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593450 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2320.304 E(kin)=7193.424 temperature=477.779 | | Etotal =-9513.729 grad(E)=33.355 E(BOND)=2241.095 E(ANGL)=1890.947 | | E(DIHE)=2299.024 E(IMPR)=229.255 E(VDW )=468.295 E(ELEC)=-16703.653 | | E(HARM)=0.000 E(CDIH)=8.788 E(NCS )=0.000 E(NOE )=52.520 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2254.301 E(kin)=7160.471 temperature=475.591 | | Etotal =-9414.772 grad(E)=33.990 E(BOND)=2276.133 E(ANGL)=1952.933 | | E(DIHE)=2288.759 E(IMPR)=226.184 E(VDW )=514.841 E(ELEC)=-16729.339 | | E(HARM)=0.000 E(CDIH)=10.635 E(NCS )=0.000 E(NOE )=45.082 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.702 E(kin)=52.954 temperature=3.517 | | Etotal =67.406 grad(E)=0.423 E(BOND)=36.833 E(ANGL)=41.919 | | E(DIHE)=15.395 E(IMPR)=9.064 E(VDW )=27.261 E(ELEC)=24.147 | | E(HARM)=0.000 E(CDIH)=3.342 E(NCS )=0.000 E(NOE )=3.421 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2148.917 E(kin)=7177.000 temperature=476.689 | | Etotal =-9325.917 grad(E)=34.129 E(BOND)=2293.349 E(ANGL)=1978.232 | | E(DIHE)=2288.289 E(IMPR)=235.145 E(VDW )=549.820 E(ELEC)=-16724.812 | | E(HARM)=0.000 E(CDIH)=9.857 E(NCS )=0.000 E(NOE )=44.204 | | E(COUP)=0.000 E(CARB)=0.000 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)=130.543 E(kin)=48.689 temperature=3.234 | | Etotal =130.703 grad(E)=0.397 E(BOND)=40.931 E(ANGL)=55.283 | | E(DIHE)=14.959 E(IMPR)=13.538 E(VDW )=44.201 E(ELEC)=37.882 | | E(HARM)=0.000 E(CDIH)=3.204 E(NCS )=0.000 E(NOE )=4.581 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 593323 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593572 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593492 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593399 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593464 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2336.259 E(kin)=7197.567 temperature=478.055 | | Etotal =-9533.826 grad(E)=33.651 E(BOND)=2288.816 E(ANGL)=1939.981 | | E(DIHE)=2293.159 E(IMPR)=237.424 E(VDW )=501.879 E(ELEC)=-16837.842 | | E(HARM)=0.000 E(CDIH)=9.129 E(NCS )=0.000 E(NOE )=33.628 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2301.155 E(kin)=7154.547 temperature=475.197 | | Etotal =-9455.702 grad(E)=33.938 E(BOND)=2271.637 E(ANGL)=1948.284 | | E(DIHE)=2284.761 E(IMPR)=234.048 E(VDW )=535.988 E(ELEC)=-16781.544 | | E(HARM)=0.000 E(CDIH)=8.128 E(NCS )=0.000 E(NOE )=42.996 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.163 E(kin)=40.212 temperature=2.671 | | Etotal =46.384 grad(E)=0.330 E(BOND)=31.560 E(ANGL)=33.235 | | E(DIHE)=10.856 E(IMPR)=3.565 E(VDW )=36.534 E(ELEC)=30.993 | | E(HARM)=0.000 E(CDIH)=3.080 E(NCS )=0.000 E(NOE )=4.425 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2199.663 E(kin)=7169.516 temperature=476.191 | | Etotal =-9369.179 grad(E)=34.065 E(BOND)=2286.112 E(ANGL)=1968.249 | | E(DIHE)=2287.113 E(IMPR)=234.779 E(VDW )=545.209 E(ELEC)=-16743.723 | | E(HARM)=0.000 E(CDIH)=9.281 E(NCS )=0.000 E(NOE )=43.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=128.972 E(kin)=47.238 temperature=3.138 | | Etotal =125.893 grad(E)=0.387 E(BOND)=39.417 E(ANGL)=51.039 | | E(DIHE)=13.828 E(IMPR)=11.256 E(VDW )=42.308 E(ELEC)=44.633 | | E(HARM)=0.000 E(CDIH)=3.267 E(NCS )=0.000 E(NOE )=4.565 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 593227 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593474 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593440 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593513 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2279.686 E(kin)=7121.516 temperature=473.003 | | Etotal =-9401.202 grad(E)=33.949 E(BOND)=2271.762 E(ANGL)=2013.964 | | E(DIHE)=2311.050 E(IMPR)=241.103 E(VDW )=491.971 E(ELEC)=-16784.676 | | E(HARM)=0.000 E(CDIH)=10.553 E(NCS )=0.000 E(NOE )=43.071 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2315.646 E(kin)=7143.422 temperature=474.458 | | Etotal =-9459.068 grad(E)=33.906 E(BOND)=2267.101 E(ANGL)=1974.455 | | E(DIHE)=2293.504 E(IMPR)=234.194 E(VDW )=520.066 E(ELEC)=-16802.152 | | E(HARM)=0.000 E(CDIH)=10.041 E(NCS )=0.000 E(NOE )=43.724 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.637 E(kin)=32.267 temperature=2.143 | | Etotal =41.408 grad(E)=0.222 E(BOND)=31.735 E(ANGL)=30.654 | | E(DIHE)=13.775 E(IMPR)=7.646 E(VDW )=28.270 E(ELEC)=46.739 | | E(HARM)=0.000 E(CDIH)=2.435 E(NCS )=0.000 E(NOE )=7.645 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2228.659 E(kin)=7162.992 temperature=475.758 | | Etotal =-9391.651 grad(E)=34.026 E(BOND)=2281.359 E(ANGL)=1969.801 | | E(DIHE)=2288.711 E(IMPR)=234.633 E(VDW )=538.924 E(ELEC)=-16758.330 | | E(HARM)=0.000 E(CDIH)=9.471 E(NCS )=0.000 E(NOE )=43.782 | | 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 200 steps ----------------------- | E(kin)+E(total)=123.083 E(kin)=45.404 temperature=3.016 | | Etotal =117.603 grad(E)=0.360 E(BOND)=38.533 E(ANGL)=46.860 | | E(DIHE)=14.089 E(IMPR)=10.474 E(VDW )=40.753 E(ELEC)=51.772 | | E(HARM)=0.000 E(CDIH)=3.097 E(NCS )=0.000 E(NOE )=5.499 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -12.72701 4.46414 -25.25856 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 5051 SELRPN: 779 atoms have been selected out of 5051 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 5051 SELRPN: 779 atoms have been selected out of 5051 SELRPN: 779 atoms have been selected out of 5051 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5051 atoms have been selected out of 5051 SELRPN: 5051 atoms have been selected out of 5051 SELRPN: 5051 atoms have been selected out of 5051 SELRPN: 5051 atoms have been selected out of 5051 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 5051 SELRPN: 11 atoms have been selected out of 5051 SELRPN: 11 atoms have been selected out of 5051 SELRPN: 11 atoms have been selected out of 5051 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 5051 SELRPN: 9 atoms have been selected out of 5051 SELRPN: 9 atoms have been selected out of 5051 SELRPN: 9 atoms have been selected out of 5051 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 5051 SELRPN: 6 atoms have been selected out of 5051 SELRPN: 6 atoms have been selected out of 5051 SELRPN: 6 atoms have been selected out of 5051 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 5051 SELRPN: 6 atoms have been selected out of 5051 SELRPN: 6 atoms have been selected out of 5051 SELRPN: 6 atoms have been selected out of 5051 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 5051 SELRPN: 101 atoms have been selected out of 5051 SELRPN: 101 atoms have been selected out of 5051 SELRPN: 96 atoms have been selected out of 5051 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 5051 SELRPN: 101 atoms have been selected out of 5051 SELRPN: 101 atoms have been selected out of 5051 SELRPN: 101 atoms have been selected out of 5051 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 5051 SELRPN: 101 atoms have been selected out of 5051 SELRPN: 101 atoms have been selected out of 5051 SELRPN: 101 atoms have been selected out of 5051 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 5051 SELRPN: 101 atoms have been selected out of 5051 SELRPN: 101 atoms have been selected out of 5051 SELRPN: 101 atoms have been selected out of 5051 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 5051 SELRPN: 101 atoms have been selected out of 5051 SELRPN: 101 atoms have been selected out of 5051 SELRPN: 101 atoms have been selected out of 5051 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5051 atoms have been selected out of 5051 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5051 atoms have been selected out of 5051 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5051 atoms have been selected out of 5051 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= 15153 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -12.72701 4.46414 -25.25856 velocity [A/ps] : 0.06149 0.03304 0.06747 ang. mom. [amu A/ps] : 124254.83508-142897.91010 203718.89506 kin. ener. [Kcal/mol] : 2.84449 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -12.72701 4.46414 -25.25856 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)=-2494.818 E(kin)=6792.877 temperature=451.175 | | Etotal =-9287.694 grad(E)=33.563 E(BOND)=2232.018 E(ANGL)=2070.775 | | E(DIHE)=2311.050 E(IMPR)=337.544 E(VDW )=491.971 E(ELEC)=-16784.676 | | E(HARM)=0.000 E(CDIH)=10.553 E(NCS )=0.000 E(NOE )=43.071 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 593308 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593285 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592878 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592669 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2883.643 E(kin)=6781.669 temperature=450.431 | | Etotal =-9665.312 grad(E)=33.255 E(BOND)=2245.517 E(ANGL)=1871.485 | | E(DIHE)=2270.428 E(IMPR)=287.367 E(VDW )=470.968 E(ELEC)=-16855.294 | | E(HARM)=0.000 E(CDIH)=5.561 E(NCS )=0.000 E(NOE )=38.656 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2740.575 E(kin)=6823.651 temperature=453.219 | | Etotal =-9564.226 grad(E)=33.194 E(BOND)=2176.436 E(ANGL)=1919.683 | | E(DIHE)=2294.189 E(IMPR)=298.182 E(VDW )=501.568 E(ELEC)=-16802.830 | | E(HARM)=0.000 E(CDIH)=9.525 E(NCS )=0.000 E(NOE )=39.020 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=105.499 E(kin)=52.400 temperature=3.480 | | Etotal =91.404 grad(E)=0.248 E(BOND)=45.639 E(ANGL)=41.269 | | E(DIHE)=11.689 E(IMPR)=17.730 E(VDW )=30.768 E(ELEC)=20.935 | | E(HARM)=0.000 E(CDIH)=3.019 E(NCS )=0.000 E(NOE )=4.669 | | 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 592567 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592313 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592186 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592167 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3086.863 E(kin)=6695.622 temperature=444.716 | | Etotal =-9782.485 grad(E)=33.032 E(BOND)=2186.122 E(ANGL)=1842.890 | | E(DIHE)=2294.698 E(IMPR)=261.524 E(VDW )=496.839 E(ELEC)=-16923.812 | | E(HARM)=0.000 E(CDIH)=14.088 E(NCS )=0.000 E(NOE )=45.166 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3039.853 E(kin)=6796.492 temperature=451.416 | | Etotal =-9836.345 grad(E)=32.855 E(BOND)=2148.963 E(ANGL)=1837.085 | | E(DIHE)=2277.043 E(IMPR)=267.229 E(VDW )=506.732 E(ELEC)=-16926.771 | | E(HARM)=0.000 E(CDIH)=9.972 E(NCS )=0.000 E(NOE )=43.403 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=89.570 E(kin)=57.222 temperature=3.801 | | Etotal =88.575 grad(E)=0.202 E(BOND)=41.332 E(ANGL)=27.425 | | E(DIHE)=7.390 E(IMPR)=18.284 E(VDW )=35.402 E(ELEC)=74.468 | | E(HARM)=0.000 E(CDIH)=2.932 E(NCS )=0.000 E(NOE )=6.157 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-2890.214 E(kin)=6810.071 temperature=452.318 | | Etotal =-9700.285 grad(E)=33.025 E(BOND)=2162.699 E(ANGL)=1878.384 | | E(DIHE)=2285.616 E(IMPR)=282.705 E(VDW )=504.150 E(ELEC)=-16864.800 | | E(HARM)=0.000 E(CDIH)=9.749 E(NCS )=0.000 E(NOE )=41.211 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=178.797 E(kin)=56.520 temperature=3.754 | | Etotal =163.133 grad(E)=0.283 E(BOND)=45.654 E(ANGL)=54.159 | | E(DIHE)=13.004 E(IMPR)=23.746 E(VDW )=33.266 E(ELEC)=82.657 | | E(HARM)=0.000 E(CDIH)=2.984 E(NCS )=0.000 E(NOE )=5.887 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 592184 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592260 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592433 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592590 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3008.172 E(kin)=6789.291 temperature=450.937 | | Etotal =-9797.463 grad(E)=33.164 E(BOND)=2169.246 E(ANGL)=1850.362 | | E(DIHE)=2290.988 E(IMPR)=253.025 E(VDW )=509.164 E(ELEC)=-16906.285 | | E(HARM)=0.000 E(CDIH)=5.799 E(NCS )=0.000 E(NOE )=30.239 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3030.688 E(kin)=6768.919 temperature=449.584 | | Etotal =-9799.607 grad(E)=32.922 E(BOND)=2152.474 E(ANGL)=1835.607 | | E(DIHE)=2287.749 E(IMPR)=254.400 E(VDW )=487.152 E(ELEC)=-16871.022 | | E(HARM)=0.000 E(CDIH)=10.925 E(NCS )=0.000 E(NOE )=43.108 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.464 E(kin)=35.563 temperature=2.362 | | Etotal =35.441 grad(E)=0.164 E(BOND)=28.288 E(ANGL)=27.585 | | E(DIHE)=4.455 E(IMPR)=8.203 E(VDW )=17.954 E(ELEC)=29.130 | | E(HARM)=0.000 E(CDIH)=3.056 E(NCS )=0.000 E(NOE )=7.873 | | E(COUP)=0.000 E(CARB)=0.000 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)=-2937.038 E(kin)=6796.354 temperature=451.406 | | Etotal =-9733.392 grad(E)=32.990 E(BOND)=2159.291 E(ANGL)=1864.125 | | E(DIHE)=2286.327 E(IMPR)=273.270 E(VDW )=498.484 E(ELEC)=-16866.874 | | E(HARM)=0.000 E(CDIH)=10.141 E(NCS )=0.000 E(NOE )=41.844 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=160.658 E(kin)=54.107 temperature=3.594 | | Etotal =142.662 grad(E)=0.254 E(BOND)=40.982 E(ANGL)=51.145 | | E(DIHE)=10.971 E(IMPR)=24.008 E(VDW )=30.157 E(ELEC)=69.615 | | E(HARM)=0.000 E(CDIH)=3.059 E(NCS )=0.000 E(NOE )=6.675 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 592659 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593074 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593420 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593704 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3094.735 E(kin)=6803.830 temperature=451.903 | | Etotal =-9898.565 grad(E)=32.906 E(BOND)=2154.658 E(ANGL)=1794.971 | | E(DIHE)=2291.888 E(IMPR)=249.091 E(VDW )=457.588 E(ELEC)=-16908.293 | | E(HARM)=0.000 E(CDIH)=13.355 E(NCS )=0.000 E(NOE )=48.177 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3078.953 E(kin)=6786.416 temperature=450.746 | | Etotal =-9865.369 grad(E)=32.850 E(BOND)=2156.213 E(ANGL)=1835.243 | | E(DIHE)=2282.313 E(IMPR)=255.549 E(VDW )=521.997 E(ELEC)=-16967.570 | | E(HARM)=0.000 E(CDIH)=10.139 E(NCS )=0.000 E(NOE )=40.747 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.224 E(kin)=41.902 temperature=2.783 | | Etotal =38.707 grad(E)=0.191 E(BOND)=31.359 E(ANGL)=36.995 | | E(DIHE)=9.572 E(IMPR)=4.193 E(VDW )=31.201 E(ELEC)=25.382 | | E(HARM)=0.000 E(CDIH)=3.836 E(NCS )=0.000 E(NOE )=5.742 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2972.517 E(kin)=6793.869 temperature=451.241 | | Etotal =-9766.387 grad(E)=32.955 E(BOND)=2158.521 E(ANGL)=1856.904 | | E(DIHE)=2285.323 E(IMPR)=268.840 E(VDW )=504.363 E(ELEC)=-16892.048 | | E(HARM)=0.000 E(CDIH)=10.140 E(NCS )=0.000 E(NOE )=41.570 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=152.543 E(kin)=51.509 temperature=3.421 | | Etotal =137.494 grad(E)=0.248 E(BOND)=38.823 E(ANGL)=49.602 | | E(DIHE)=10.780 E(IMPR)=22.262 E(VDW )=32.080 E(ELEC)=75.478 | | E(HARM)=0.000 E(CDIH)=3.271 E(NCS )=0.000 E(NOE )=6.472 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -12.72701 4.46414 -25.25856 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 5051 SELRPN: 779 atoms have been selected out of 5051 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 5051 SELRPN: 779 atoms have been selected out of 5051 SELRPN: 779 atoms have been selected out of 5051 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5051 atoms have been selected out of 5051 SELRPN: 5051 atoms have been selected out of 5051 SELRPN: 5051 atoms have been selected out of 5051 SELRPN: 5051 atoms have been selected out of 5051 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 5051 SELRPN: 11 atoms have been selected out of 5051 SELRPN: 11 atoms have been selected out of 5051 SELRPN: 11 atoms have been selected out of 5051 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 5051 SELRPN: 9 atoms have been selected out of 5051 SELRPN: 9 atoms have been selected out of 5051 SELRPN: 9 atoms have been selected out of 5051 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 5051 SELRPN: 6 atoms have been selected out of 5051 SELRPN: 6 atoms have been selected out of 5051 SELRPN: 6 atoms have been selected out of 5051 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 5051 SELRPN: 6 atoms have been selected out of 5051 SELRPN: 6 atoms have been selected out of 5051 SELRPN: 6 atoms have been selected out of 5051 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 5051 SELRPN: 101 atoms have been selected out of 5051 SELRPN: 101 atoms have been selected out of 5051 SELRPN: 96 atoms have been selected out of 5051 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 5051 SELRPN: 101 atoms have been selected out of 5051 SELRPN: 101 atoms have been selected out of 5051 SELRPN: 101 atoms have been selected out of 5051 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 5051 SELRPN: 101 atoms have been selected out of 5051 SELRPN: 101 atoms have been selected out of 5051 SELRPN: 101 atoms have been selected out of 5051 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 5051 SELRPN: 101 atoms have been selected out of 5051 SELRPN: 101 atoms have been selected out of 5051 SELRPN: 101 atoms have been selected out of 5051 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 5051 SELRPN: 101 atoms have been selected out of 5051 SELRPN: 101 atoms have been selected out of 5051 SELRPN: 101 atoms have been selected out of 5051 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5051 atoms have been selected out of 5051 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5051 atoms have been selected out of 5051 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5051 atoms have been selected out of 5051 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= 15153 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -12.72701 4.46414 -25.25856 velocity [A/ps] : -0.00137 -0.05663 -0.02154 ang. mom. [amu A/ps] : 86505.42530-213435.70670-108021.63580 kin. ener. [Kcal/mol] : 1.10846 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -12.72701 4.46414 -25.25856 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)=-3375.439 E(kin)=6410.815 temperature=425.799 | | Etotal =-9786.254 grad(E)=32.599 E(BOND)=2118.262 E(ANGL)=1844.042 | | E(DIHE)=2291.888 E(IMPR)=348.727 E(VDW )=457.588 E(ELEC)=-16908.293 | | E(HARM)=0.000 E(CDIH)=13.355 E(NCS )=0.000 E(NOE )=48.177 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 593872 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593876 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594113 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594129 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3639.159 E(kin)=6397.573 temperature=424.920 | | Etotal =-10036.731 grad(E)=32.308 E(BOND)=2097.942 E(ANGL)=1805.281 | | E(DIHE)=2291.664 E(IMPR)=256.555 E(VDW )=533.368 E(ELEC)=-17070.434 | | E(HARM)=0.000 E(CDIH)=7.045 E(NCS )=0.000 E(NOE )=41.848 | | 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)=-3538.842 E(kin)=6430.560 temperature=427.111 | | Etotal =-9969.403 grad(E)=32.372 E(BOND)=2101.775 E(ANGL)=1801.378 | | E(DIHE)=2283.358 E(IMPR)=297.266 E(VDW )=506.931 E(ELEC)=-17012.840 | | E(HARM)=0.000 E(CDIH)=9.696 E(NCS )=0.000 E(NOE )=43.032 | | 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)=93.390 E(kin)=38.786 temperature=2.576 | | Etotal =86.864 grad(E)=0.173 E(BOND)=32.604 E(ANGL)=42.812 | | E(DIHE)=7.364 E(IMPR)=21.158 E(VDW )=28.744 E(ELEC)=48.912 | | E(HARM)=0.000 E(CDIH)=3.652 E(NCS )=0.000 E(NOE )=3.280 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 594103 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594183 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594347 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594698 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3854.305 E(kin)=6449.551 temperature=428.372 | | Etotal =-10303.856 grad(E)=31.695 E(BOND)=2027.059 E(ANGL)=1738.687 | | E(DIHE)=2285.680 E(IMPR)=254.657 E(VDW )=469.549 E(ELEC)=-17122.627 | | E(HARM)=0.000 E(CDIH)=8.340 E(NCS )=0.000 E(NOE )=34.799 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3722.530 E(kin)=6426.429 temperature=426.836 | | Etotal =-10148.959 grad(E)=32.132 E(BOND)=2085.542 E(ANGL)=1741.370 | | E(DIHE)=2297.222 E(IMPR)=267.898 E(VDW )=514.423 E(ELEC)=-17102.979 | | E(HARM)=0.000 E(CDIH)=8.230 E(NCS )=0.000 E(NOE )=39.335 | | 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 50 steps ----------------------- | E(kin)+E(total)=87.058 E(kin)=38.929 temperature=2.586 | | Etotal =99.783 grad(E)=0.173 E(BOND)=40.193 E(ANGL)=28.920 | | E(DIHE)=8.568 E(IMPR)=15.197 E(VDW )=41.527 E(ELEC)=20.625 | | E(HARM)=0.000 E(CDIH)=2.586 E(NCS )=0.000 E(NOE )=5.144 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3630.686 E(kin)=6428.494 temperature=426.974 | | Etotal =-10059.181 grad(E)=32.252 E(BOND)=2093.659 E(ANGL)=1771.374 | | E(DIHE)=2290.290 E(IMPR)=282.582 E(VDW )=510.677 E(ELEC)=-17057.909 | | E(HARM)=0.000 E(CDIH)=8.963 E(NCS )=0.000 E(NOE )=41.184 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=128.786 E(kin)=38.912 temperature=2.585 | | Etotal =129.658 grad(E)=0.210 E(BOND)=37.485 E(ANGL)=47.274 | | E(DIHE)=10.576 E(IMPR)=23.557 E(VDW )=35.908 E(ELEC)=58.653 | | E(HARM)=0.000 E(CDIH)=3.248 E(NCS )=0.000 E(NOE )=4.693 | | 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 594873 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594933 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595159 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595386 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3967.634 E(kin)=6388.642 temperature=424.327 | | Etotal =-10356.276 grad(E)=31.789 E(BOND)=2085.565 E(ANGL)=1693.303 | | E(DIHE)=2293.548 E(IMPR)=282.150 E(VDW )=554.780 E(ELEC)=-17309.895 | | E(HARM)=0.000 E(CDIH)=5.129 E(NCS )=0.000 E(NOE )=39.144 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3915.659 E(kin)=6412.011 temperature=425.879 | | Etotal =-10327.671 grad(E)=31.890 E(BOND)=2068.734 E(ANGL)=1722.814 | | E(DIHE)=2274.937 E(IMPR)=263.202 E(VDW )=532.161 E(ELEC)=-17241.503 | | E(HARM)=0.000 E(CDIH)=7.228 E(NCS )=0.000 E(NOE )=44.755 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.680 E(kin)=36.810 temperature=2.445 | | Etotal =43.693 grad(E)=0.269 E(BOND)=31.079 E(ANGL)=28.305 | | E(DIHE)=11.030 E(IMPR)=15.932 E(VDW )=18.841 E(ELEC)=53.434 | | E(HARM)=0.000 E(CDIH)=2.804 E(NCS )=0.000 E(NOE )=6.050 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3725.677 E(kin)=6423.000 temperature=426.609 | | Etotal =-10148.677 grad(E)=32.131 E(BOND)=2085.351 E(ANGL)=1755.188 | | E(DIHE)=2285.172 E(IMPR)=276.122 E(VDW )=517.839 E(ELEC)=-17119.107 | | E(HARM)=0.000 E(CDIH)=8.385 E(NCS )=0.000 E(NOE )=42.374 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=171.292 E(kin)=39.006 temperature=2.591 | | Etotal =166.922 grad(E)=0.288 E(BOND)=37.373 E(ANGL)=47.760 | | E(DIHE)=12.943 E(IMPR)=23.195 E(VDW )=32.871 E(ELEC)=103.612 | | E(HARM)=0.000 E(CDIH)=3.213 E(NCS )=0.000 E(NOE )=5.451 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 595844 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596433 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596737 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597199 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3980.375 E(kin)=6434.115 temperature=427.347 | | Etotal =-10414.490 grad(E)=31.753 E(BOND)=2106.122 E(ANGL)=1679.815 | | E(DIHE)=2300.485 E(IMPR)=268.051 E(VDW )=568.061 E(ELEC)=-17386.861 | | E(HARM)=0.000 E(CDIH)=11.754 E(NCS )=0.000 E(NOE )=38.083 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3925.054 E(kin)=6401.589 temperature=425.187 | | Etotal =-10326.643 grad(E)=31.861 E(BOND)=2067.952 E(ANGL)=1722.602 | | E(DIHE)=2298.281 E(IMPR)=281.746 E(VDW )=608.153 E(ELEC)=-17350.987 | | E(HARM)=0.000 E(CDIH)=9.055 E(NCS )=0.000 E(NOE )=36.554 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.520 E(kin)=41.055 temperature=2.727 | | Etotal =49.310 grad(E)=0.267 E(BOND)=24.397 E(ANGL)=28.125 | | E(DIHE)=8.001 E(IMPR)=8.133 E(VDW )=32.029 E(ELEC)=35.897 | | E(HARM)=0.000 E(CDIH)=4.235 E(NCS )=0.000 E(NOE )=7.065 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3775.521 E(kin)=6417.647 temperature=426.253 | | Etotal =-10193.169 grad(E)=32.064 E(BOND)=2081.001 E(ANGL)=1747.041 | | E(DIHE)=2288.450 E(IMPR)=277.528 E(VDW )=540.417 E(ELEC)=-17177.077 | | E(HARM)=0.000 E(CDIH)=8.552 E(NCS )=0.000 E(NOE )=40.919 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=172.110 E(kin)=40.601 temperature=2.697 | | Etotal =165.661 grad(E)=0.306 E(BOND)=35.400 E(ANGL)=45.908 | | E(DIHE)=13.185 E(IMPR)=20.639 E(VDW )=50.953 E(ELEC)=135.850 | | E(HARM)=0.000 E(CDIH)=3.508 E(NCS )=0.000 E(NOE )=6.412 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -12.72701 4.46414 -25.25856 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 5051 SELRPN: 779 atoms have been selected out of 5051 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 5051 SELRPN: 779 atoms have been selected out of 5051 SELRPN: 779 atoms have been selected out of 5051 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5051 atoms have been selected out of 5051 SELRPN: 5051 atoms have been selected out of 5051 SELRPN: 5051 atoms have been selected out of 5051 SELRPN: 5051 atoms have been selected out of 5051 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 5051 SELRPN: 11 atoms have been selected out of 5051 SELRPN: 11 atoms have been selected out of 5051 SELRPN: 11 atoms have been selected out of 5051 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 5051 SELRPN: 9 atoms have been selected out of 5051 SELRPN: 9 atoms have been selected out of 5051 SELRPN: 9 atoms have been selected out of 5051 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 5051 SELRPN: 6 atoms have been selected out of 5051 SELRPN: 6 atoms have been selected out of 5051 SELRPN: 6 atoms have been selected out of 5051 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 5051 SELRPN: 6 atoms have been selected out of 5051 SELRPN: 6 atoms have been selected out of 5051 SELRPN: 6 atoms have been selected out of 5051 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 5051 SELRPN: 101 atoms have been selected out of 5051 SELRPN: 101 atoms have been selected out of 5051 SELRPN: 96 atoms have been selected out of 5051 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 5051 SELRPN: 101 atoms have been selected out of 5051 SELRPN: 101 atoms have been selected out of 5051 SELRPN: 101 atoms have been selected out of 5051 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 5051 SELRPN: 101 atoms have been selected out of 5051 SELRPN: 101 atoms have been selected out of 5051 SELRPN: 101 atoms have been selected out of 5051 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 5051 SELRPN: 101 atoms have been selected out of 5051 SELRPN: 101 atoms have been selected out of 5051 SELRPN: 101 atoms have been selected out of 5051 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 5051 SELRPN: 101 atoms have been selected out of 5051 SELRPN: 101 atoms have been selected out of 5051 SELRPN: 101 atoms have been selected out of 5051 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5051 atoms have been selected out of 5051 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5051 atoms have been selected out of 5051 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5051 atoms have been selected out of 5051 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= 15153 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -12.72701 4.46414 -25.25856 velocity [A/ps] : 0.00611 -0.02594 0.00781 ang. mom. [amu A/ps] : -57228.53160-234160.92643-134758.10775 kin. ener. [Kcal/mol] : 0.23280 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -12.72701 4.46414 -25.25856 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)=-4223.043 E(kin)=6070.019 temperature=403.164 | | Etotal =-10293.062 grad(E)=31.537 E(BOND)=2074.566 E(ANGL)=1725.579 | | E(DIHE)=2300.485 E(IMPR)=375.271 E(VDW )=568.061 E(ELEC)=-17386.861 | | E(HARM)=0.000 E(CDIH)=11.754 E(NCS )=0.000 E(NOE )=38.083 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 597476 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597468 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597519 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597619 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4644.058 E(kin)=6086.260 temperature=404.243 | | Etotal =-10730.317 grad(E)=30.875 E(BOND)=2020.214 E(ANGL)=1581.539 | | E(DIHE)=2283.565 E(IMPR)=289.711 E(VDW )=576.988 E(ELEC)=-17519.667 | | E(HARM)=0.000 E(CDIH)=3.700 E(NCS )=0.000 E(NOE )=33.631 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4467.560 E(kin)=6074.749 temperature=403.478 | | Etotal =-10542.309 grad(E)=31.278 E(BOND)=2012.791 E(ANGL)=1684.870 | | E(DIHE)=2297.465 E(IMPR)=315.409 E(VDW )=557.650 E(ELEC)=-17459.259 | | E(HARM)=0.000 E(CDIH)=8.248 E(NCS )=0.000 E(NOE )=40.518 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=153.093 E(kin)=56.540 temperature=3.755 | | Etotal =149.524 grad(E)=0.310 E(BOND)=44.597 E(ANGL)=39.626 | | E(DIHE)=7.360 E(IMPR)=19.707 E(VDW )=26.807 E(ELEC)=71.433 | | E(HARM)=0.000 E(CDIH)=2.839 E(NCS )=0.000 E(NOE )=3.934 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 597475 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597539 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597649 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597989 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4631.423 E(kin)=6099.116 temperature=405.097 | | Etotal =-10730.539 grad(E)=30.711 E(BOND)=1970.408 E(ANGL)=1596.975 | | E(DIHE)=2278.920 E(IMPR)=300.136 E(VDW )=621.467 E(ELEC)=-17539.138 | | E(HARM)=0.000 E(CDIH)=9.193 E(NCS )=0.000 E(NOE )=31.500 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4640.384 E(kin)=6020.416 temperature=399.869 | | Etotal =-10660.799 grad(E)=31.074 E(BOND)=1988.724 E(ANGL)=1636.939 | | E(DIHE)=2281.450 E(IMPR)=284.340 E(VDW )=611.129 E(ELEC)=-17518.670 | | E(HARM)=0.000 E(CDIH)=9.434 E(NCS )=0.000 E(NOE )=45.855 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.434 E(kin)=35.084 temperature=2.330 | | Etotal =35.924 grad(E)=0.227 E(BOND)=38.903 E(ANGL)=28.901 | | E(DIHE)=6.162 E(IMPR)=10.856 E(VDW )=33.409 E(ELEC)=40.185 | | E(HARM)=0.000 E(CDIH)=3.992 E(NCS )=0.000 E(NOE )=6.078 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4553.972 E(kin)=6047.582 temperature=401.674 | | Etotal =-10601.554 grad(E)=31.176 E(BOND)=2000.757 E(ANGL)=1660.904 | | E(DIHE)=2289.458 E(IMPR)=299.874 E(VDW )=584.389 E(ELEC)=-17488.965 | | E(HARM)=0.000 E(CDIH)=8.841 E(NCS )=0.000 E(NOE )=43.186 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=138.942 E(kin)=54.331 temperature=3.609 | | Etotal =123.831 grad(E)=0.290 E(BOND)=43.543 E(ANGL)=42.156 | | E(DIHE)=10.497 E(IMPR)=22.236 E(VDW )=40.403 E(ELEC)=65.124 | | E(HARM)=0.000 E(CDIH)=3.514 E(NCS )=0.000 E(NOE )=5.774 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 598426 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598816 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599018 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599639 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4768.618 E(kin)=6064.874 temperature=402.822 | | Etotal =-10833.492 grad(E)=30.742 E(BOND)=2015.520 E(ANGL)=1562.507 | | E(DIHE)=2296.160 E(IMPR)=262.098 E(VDW )=568.881 E(ELEC)=-17589.113 | | E(HARM)=0.000 E(CDIH)=10.385 E(NCS )=0.000 E(NOE )=40.070 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4704.389 E(kin)=6039.469 temperature=401.135 | | Etotal =-10743.858 grad(E)=31.007 E(BOND)=1985.684 E(ANGL)=1659.106 | | E(DIHE)=2280.300 E(IMPR)=273.579 E(VDW )=540.298 E(ELEC)=-17534.126 | | E(HARM)=0.000 E(CDIH)=7.703 E(NCS )=0.000 E(NOE )=43.599 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=52.093 E(kin)=38.751 temperature=2.574 | | Etotal =64.280 grad(E)=0.316 E(BOND)=37.164 E(ANGL)=35.736 | | E(DIHE)=9.233 E(IMPR)=16.737 E(VDW )=49.488 E(ELEC)=40.180 | | E(HARM)=0.000 E(CDIH)=2.984 E(NCS )=0.000 E(NOE )=6.815 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4604.111 E(kin)=6044.878 temperature=401.494 | | Etotal =-10648.989 grad(E)=31.120 E(BOND)=1995.733 E(ANGL)=1660.305 | | E(DIHE)=2286.405 E(IMPR)=291.109 E(VDW )=569.692 E(ELEC)=-17504.018 | | E(HARM)=0.000 E(CDIH)=8.461 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=137.122 E(kin)=49.831 temperature=3.310 | | Etotal =126.886 grad(E)=0.309 E(BOND)=42.129 E(ANGL)=40.139 | | E(DIHE)=10.978 E(IMPR)=24.014 E(VDW )=48.339 E(ELEC)=61.796 | | E(HARM)=0.000 E(CDIH)=3.389 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 | ------------------------------------------------------------------------------- NBONDS: found 600066 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600529 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600966 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601373 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4751.809 E(kin)=6018.832 temperature=399.764 | | Etotal =-10770.641 grad(E)=30.952 E(BOND)=2014.484 E(ANGL)=1596.565 | | E(DIHE)=2292.456 E(IMPR)=258.365 E(VDW )=597.280 E(ELEC)=-17607.458 | | E(HARM)=0.000 E(CDIH)=11.410 E(NCS )=0.000 E(NOE )=66.256 | | 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)=-4736.330 E(kin)=6019.109 temperature=399.783 | | Etotal =-10755.439 grad(E)=30.950 E(BOND)=1981.985 E(ANGL)=1649.560 | | E(DIHE)=2284.331 E(IMPR)=268.077 E(VDW )=587.399 E(ELEC)=-17588.420 | | E(HARM)=0.000 E(CDIH)=8.122 E(NCS )=0.000 E(NOE )=53.507 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.491 E(kin)=40.828 temperature=2.712 | | Etotal =46.327 grad(E)=0.361 E(BOND)=31.330 E(ANGL)=38.052 | | E(DIHE)=6.378 E(IMPR)=7.050 E(VDW )=16.053 E(ELEC)=42.163 | | E(HARM)=0.000 E(CDIH)=3.478 E(NCS )=0.000 E(NOE )=6.858 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-4637.165 E(kin)=6038.436 temperature=401.066 | | Etotal =-10675.601 grad(E)=31.077 E(BOND)=1992.296 E(ANGL)=1657.619 | | E(DIHE)=2285.887 E(IMPR)=285.351 E(VDW )=574.119 E(ELEC)=-17525.119 | | E(HARM)=0.000 E(CDIH)=8.377 E(NCS )=0.000 E(NOE )=45.869 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=132.495 E(kin)=49.026 temperature=3.256 | | Etotal =121.393 grad(E)=0.331 E(BOND)=40.149 E(ANGL)=39.900 | | E(DIHE)=10.068 E(IMPR)=23.332 E(VDW )=43.309 E(ELEC)=68.148 | | E(HARM)=0.000 E(CDIH)=3.415 E(NCS )=0.000 E(NOE )=7.714 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -12.72701 4.46414 -25.25856 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 5051 SELRPN: 779 atoms have been selected out of 5051 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 5051 SELRPN: 779 atoms have been selected out of 5051 SELRPN: 779 atoms have been selected out of 5051 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5051 atoms have been selected out of 5051 SELRPN: 5051 atoms have been selected out of 5051 SELRPN: 5051 atoms have been selected out of 5051 SELRPN: 5051 atoms have been selected out of 5051 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 5051 SELRPN: 11 atoms have been selected out of 5051 SELRPN: 11 atoms have been selected out of 5051 SELRPN: 11 atoms have been selected out of 5051 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 5051 SELRPN: 9 atoms have been selected out of 5051 SELRPN: 9 atoms have been selected out of 5051 SELRPN: 9 atoms have been selected out of 5051 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 5051 SELRPN: 6 atoms have been selected out of 5051 SELRPN: 6 atoms have been selected out of 5051 SELRPN: 6 atoms have been selected out of 5051 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 5051 SELRPN: 6 atoms have been selected out of 5051 SELRPN: 6 atoms have been selected out of 5051 SELRPN: 6 atoms have been selected out of 5051 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 5051 SELRPN: 101 atoms have been selected out of 5051 SELRPN: 101 atoms have been selected out of 5051 SELRPN: 96 atoms have been selected out of 5051 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 5051 SELRPN: 101 atoms have been selected out of 5051 SELRPN: 101 atoms have been selected out of 5051 SELRPN: 101 atoms have been selected out of 5051 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 5051 SELRPN: 101 atoms have been selected out of 5051 SELRPN: 101 atoms have been selected out of 5051 SELRPN: 101 atoms have been selected out of 5051 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 5051 SELRPN: 101 atoms have been selected out of 5051 SELRPN: 101 atoms have been selected out of 5051 SELRPN: 101 atoms have been selected out of 5051 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 5051 SELRPN: 101 atoms have been selected out of 5051 SELRPN: 101 atoms have been selected out of 5051 SELRPN: 101 atoms have been selected out of 5051 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5051 atoms have been selected out of 5051 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5051 atoms have been selected out of 5051 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5051 atoms have been selected out of 5051 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= 15153 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -12.72701 4.46414 -25.25856 velocity [A/ps] : 0.07285 0.03262 0.00986 ang. mom. [amu A/ps] :-148312.77131 89519.65022-181491.37958 kin. ener. [Kcal/mol] : 1.95204 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -12.72701 4.46414 -25.25856 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)=-5031.444 E(kin)=5619.807 temperature=373.261 | | Etotal =-10651.252 grad(E)=30.810 E(BOND)=1983.812 E(ANGL)=1643.281 | | E(DIHE)=2292.456 E(IMPR)=361.712 E(VDW )=597.280 E(ELEC)=-17607.458 | | E(HARM)=0.000 E(CDIH)=11.410 E(NCS )=0.000 E(NOE )=66.256 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 601251 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601108 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600929 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600654 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5545.987 E(kin)=5638.879 temperature=374.528 | | Etotal =-11184.866 grad(E)=30.198 E(BOND)=1923.181 E(ANGL)=1534.190 | | E(DIHE)=2291.061 E(IMPR)=268.785 E(VDW )=622.996 E(ELEC)=-17870.200 | | E(HARM)=0.000 E(CDIH)=6.182 E(NCS )=0.000 E(NOE )=38.939 | | 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)=-5339.262 E(kin)=5710.250 temperature=379.269 | | Etotal =-11049.512 grad(E)=30.053 E(BOND)=1894.378 E(ANGL)=1587.292 | | E(DIHE)=2274.167 E(IMPR)=288.146 E(VDW )=574.142 E(ELEC)=-17724.619 | | E(HARM)=0.000 E(CDIH)=7.829 E(NCS )=0.000 E(NOE )=49.153 | | 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)=189.386 E(kin)=55.956 temperature=3.717 | | Etotal =176.805 grad(E)=0.408 E(BOND)=40.245 E(ANGL)=59.144 | | E(DIHE)=11.195 E(IMPR)=19.458 E(VDW )=48.405 E(ELEC)=68.210 | | E(HARM)=0.000 E(CDIH)=2.930 E(NCS )=0.000 E(NOE )=10.361 | | 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 600358 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600270 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599667 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5646.931 E(kin)=5692.507 temperature=378.090 | | Etotal =-11339.438 grad(E)=29.747 E(BOND)=1877.589 E(ANGL)=1516.787 | | E(DIHE)=2294.213 E(IMPR)=272.044 E(VDW )=663.676 E(ELEC)=-18024.556 | | E(HARM)=0.000 E(CDIH)=8.203 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)=-5579.889 E(kin)=5659.845 temperature=375.921 | | Etotal =-11239.733 grad(E)=29.708 E(BOND)=1873.520 E(ANGL)=1537.873 | | E(DIHE)=2289.670 E(IMPR)=279.143 E(VDW )=664.200 E(ELEC)=-17935.676 | | E(HARM)=0.000 E(CDIH)=7.230 E(NCS )=0.000 E(NOE )=44.308 | | 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 50 steps ----------------------- | E(kin)+E(total)=24.059 E(kin)=38.767 temperature=2.575 | | Etotal =54.477 grad(E)=0.412 E(BOND)=35.714 E(ANGL)=29.794 | | E(DIHE)=6.336 E(IMPR)=11.380 E(VDW )=16.540 E(ELEC)=53.561 | | E(HARM)=0.000 E(CDIH)=1.751 E(NCS )=0.000 E(NOE )=7.053 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5459.575 E(kin)=5685.047 temperature=377.595 | | Etotal =-11144.623 grad(E)=29.880 E(BOND)=1883.949 E(ANGL)=1562.582 | | E(DIHE)=2281.918 E(IMPR)=283.645 E(VDW )=619.171 E(ELEC)=-17830.148 | | E(HARM)=0.000 E(CDIH)=7.530 E(NCS )=0.000 E(NOE )=46.730 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=180.826 E(kin)=54.334 temperature=3.609 | | Etotal =161.740 grad(E)=0.445 E(BOND)=39.450 E(ANGL)=52.947 | | E(DIHE)=11.951 E(IMPR)=16.563 E(VDW )=57.758 E(ELEC)=122.053 | | E(HARM)=0.000 E(CDIH)=2.432 E(NCS )=0.000 E(NOE )=9.188 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 599545 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599540 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599530 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599565 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5675.967 E(kin)=5679.409 temperature=377.220 | | Etotal =-11355.375 grad(E)=29.298 E(BOND)=1815.103 E(ANGL)=1506.595 | | E(DIHE)=2278.498 E(IMPR)=311.108 E(VDW )=614.946 E(ELEC)=-17928.312 | | E(HARM)=0.000 E(CDIH)=5.802 E(NCS )=0.000 E(NOE )=40.884 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5694.200 E(kin)=5647.598 temperature=375.107 | | Etotal =-11341.799 grad(E)=29.581 E(BOND)=1859.737 E(ANGL)=1511.350 | | E(DIHE)=2286.591 E(IMPR)=280.631 E(VDW )=644.086 E(ELEC)=-17982.740 | | E(HARM)=0.000 E(CDIH)=8.688 E(NCS )=0.000 E(NOE )=49.859 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.699 E(kin)=38.451 temperature=2.554 | | Etotal =39.656 grad(E)=0.331 E(BOND)=33.468 E(ANGL)=35.389 | | E(DIHE)=8.306 E(IMPR)=14.459 E(VDW )=14.664 E(ELEC)=36.130 | | E(HARM)=0.000 E(CDIH)=2.276 E(NCS )=0.000 E(NOE )=7.229 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5537.784 E(kin)=5672.564 temperature=376.766 | | Etotal =-11210.348 grad(E)=29.781 E(BOND)=1875.878 E(ANGL)=1545.505 | | E(DIHE)=2283.476 E(IMPR)=282.640 E(VDW )=627.476 E(ELEC)=-17881.012 | | E(HARM)=0.000 E(CDIH)=7.916 E(NCS )=0.000 E(NOE )=47.773 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=184.672 E(kin)=52.656 temperature=3.497 | | Etotal =163.106 grad(E)=0.434 E(BOND)=39.258 E(ANGL)=53.569 | | E(DIHE)=11.094 E(IMPR)=15.956 E(VDW )=49.331 E(ELEC)=124.662 | | E(HARM)=0.000 E(CDIH)=2.443 E(NCS )=0.000 E(NOE )=8.711 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 599885 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600202 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600583 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600963 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5721.834 E(kin)=5630.933 temperature=374.000 | | Etotal =-11352.767 grad(E)=29.300 E(BOND)=1879.357 E(ANGL)=1516.493 | | E(DIHE)=2276.655 E(IMPR)=285.674 E(VDW )=783.083 E(ELEC)=-18141.891 | | E(HARM)=0.000 E(CDIH)=8.240 E(NCS )=0.000 E(NOE )=39.621 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5668.743 E(kin)=5650.468 temperature=375.298 | | Etotal =-11319.211 grad(E)=29.630 E(BOND)=1864.696 E(ANGL)=1534.989 | | E(DIHE)=2282.187 E(IMPR)=284.417 E(VDW )=661.289 E(ELEC)=-17995.189 | | E(HARM)=0.000 E(CDIH)=8.414 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.571 E(kin)=43.075 temperature=2.861 | | Etotal =51.234 grad(E)=0.385 E(BOND)=41.488 E(ANGL)=38.434 | | E(DIHE)=6.967 E(IMPR)=13.597 E(VDW )=54.269 E(ELEC)=75.958 | | E(HARM)=0.000 E(CDIH)=2.819 E(NCS )=0.000 E(NOE )=3.972 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5570.524 E(kin)=5667.040 temperature=376.399 | | Etotal =-11237.564 grad(E)=29.743 E(BOND)=1873.083 E(ANGL)=1542.876 | | E(DIHE)=2283.153 E(IMPR)=283.084 E(VDW )=635.929 E(ELEC)=-17909.556 | | E(HARM)=0.000 E(CDIH)=8.040 E(NCS )=0.000 E(NOE )=45.826 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=170.131 E(kin)=51.331 temperature=3.409 | | Etotal =151.100 grad(E)=0.427 E(BOND)=40.121 E(ANGL)=50.421 | | E(DIHE)=10.235 E(IMPR)=15.420 E(VDW )=52.686 E(ELEC)=124.669 | | E(HARM)=0.000 E(CDIH)=2.551 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -12.72701 4.46414 -25.25856 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 5051 SELRPN: 779 atoms have been selected out of 5051 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 5051 SELRPN: 779 atoms have been selected out of 5051 SELRPN: 779 atoms have been selected out of 5051 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5051 atoms have been selected out of 5051 SELRPN: 5051 atoms have been selected out of 5051 SELRPN: 5051 atoms have been selected out of 5051 SELRPN: 5051 atoms have been selected out of 5051 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 5051 SELRPN: 11 atoms have been selected out of 5051 SELRPN: 11 atoms have been selected out of 5051 SELRPN: 11 atoms have been selected out of 5051 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 5051 SELRPN: 9 atoms have been selected out of 5051 SELRPN: 9 atoms have been selected out of 5051 SELRPN: 9 atoms have been selected out of 5051 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 5051 SELRPN: 6 atoms have been selected out of 5051 SELRPN: 6 atoms have been selected out of 5051 SELRPN: 6 atoms have been selected out of 5051 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 5051 SELRPN: 6 atoms have been selected out of 5051 SELRPN: 6 atoms have been selected out of 5051 SELRPN: 6 atoms have been selected out of 5051 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 5051 SELRPN: 101 atoms have been selected out of 5051 SELRPN: 101 atoms have been selected out of 5051 SELRPN: 96 atoms have been selected out of 5051 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 5051 SELRPN: 101 atoms have been selected out of 5051 SELRPN: 101 atoms have been selected out of 5051 SELRPN: 101 atoms have been selected out of 5051 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 5051 SELRPN: 101 atoms have been selected out of 5051 SELRPN: 101 atoms have been selected out of 5051 SELRPN: 101 atoms have been selected out of 5051 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 5051 SELRPN: 101 atoms have been selected out of 5051 SELRPN: 101 atoms have been selected out of 5051 SELRPN: 101 atoms have been selected out of 5051 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 5051 SELRPN: 101 atoms have been selected out of 5051 SELRPN: 101 atoms have been selected out of 5051 SELRPN: 101 atoms have been selected out of 5051 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5051 atoms have been selected out of 5051 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5051 atoms have been selected out of 5051 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5051 atoms have been selected out of 5051 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= 15153 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -12.72701 4.46414 -25.25856 velocity [A/ps] : -0.03792 -0.00292 -0.02385 ang. mom. [amu A/ps] :-106860.13510 2771.08117 -78668.05247 kin. ener. [Kcal/mol] : 0.60808 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -12.72701 4.46414 -25.25856 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)=-6042.034 E(kin)=5181.992 temperature=344.182 | | Etotal =-11224.026 grad(E)=29.214 E(BOND)=1849.913 E(ANGL)=1560.408 | | E(DIHE)=2276.655 E(IMPR)=399.944 E(VDW )=783.083 E(ELEC)=-18141.891 | | E(HARM)=0.000 E(CDIH)=8.240 E(NCS )=0.000 E(NOE )=39.621 | | 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 601585 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601927 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602659 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6489.731 E(kin)=5306.539 temperature=352.455 | | Etotal =-11796.270 grad(E)=28.333 E(BOND)=1757.416 E(ANGL)=1453.476 | | E(DIHE)=2278.116 E(IMPR)=295.879 E(VDW )=806.428 E(ELEC)=-18433.496 | | E(HARM)=0.000 E(CDIH)=5.489 E(NCS )=0.000 E(NOE )=40.423 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6271.487 E(kin)=5326.613 temperature=353.788 | | Etotal =-11598.099 grad(E)=28.870 E(BOND)=1811.969 E(ANGL)=1484.082 | | E(DIHE)=2281.531 E(IMPR)=311.708 E(VDW )=785.538 E(ELEC)=-18324.446 | | E(HARM)=0.000 E(CDIH)=9.005 E(NCS )=0.000 E(NOE )=42.513 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=147.616 E(kin)=39.055 temperature=2.594 | | Etotal =143.802 grad(E)=0.257 E(BOND)=34.062 E(ANGL)=23.376 | | E(DIHE)=7.593 E(IMPR)=26.778 E(VDW )=14.759 E(ELEC)=83.951 | | E(HARM)=0.000 E(CDIH)=3.108 E(NCS )=0.000 E(NOE )=2.532 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 603239 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603733 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604309 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604889 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6563.053 E(kin)=5193.934 temperature=344.975 | | Etotal =-11756.987 grad(E)=28.526 E(BOND)=1776.366 E(ANGL)=1453.428 | | E(DIHE)=2288.560 E(IMPR)=253.507 E(VDW )=812.457 E(ELEC)=-18400.434 | | E(HARM)=0.000 E(CDIH)=6.759 E(NCS )=0.000 E(NOE )=52.370 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6528.499 E(kin)=5276.015 temperature=350.427 | | Etotal =-11804.514 grad(E)=28.518 E(BOND)=1782.495 E(ANGL)=1432.859 | | E(DIHE)=2275.344 E(IMPR)=271.614 E(VDW )=788.665 E(ELEC)=-18408.829 | | E(HARM)=0.000 E(CDIH)=7.076 E(NCS )=0.000 E(NOE )=46.261 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.174 E(kin)=40.587 temperature=2.696 | | Etotal =50.161 grad(E)=0.157 E(BOND)=32.963 E(ANGL)=28.533 | | E(DIHE)=7.135 E(IMPR)=13.451 E(VDW )=37.840 E(ELEC)=38.115 | | E(HARM)=0.000 E(CDIH)=2.221 E(NCS )=0.000 E(NOE )=9.304 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6399.993 E(kin)=5301.314 temperature=352.108 | | Etotal =-11701.307 grad(E)=28.694 E(BOND)=1797.232 E(ANGL)=1458.471 | | E(DIHE)=2278.438 E(IMPR)=291.661 E(VDW )=787.102 E(ELEC)=-18366.637 | | E(HARM)=0.000 E(CDIH)=8.041 E(NCS )=0.000 E(NOE )=44.387 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=167.631 E(kin)=47.184 temperature=3.134 | | Etotal =149.162 grad(E)=0.276 E(BOND)=36.613 E(ANGL)=36.555 | | E(DIHE)=7.991 E(IMPR)=29.170 E(VDW )=28.762 E(ELEC)=77.656 | | E(HARM)=0.000 E(CDIH)=2.868 E(NCS )=0.000 E(NOE )=7.071 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 605503 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606141 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606463 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6618.310 E(kin)=5321.786 temperature=353.467 | | Etotal =-11940.096 grad(E)=28.313 E(BOND)=1702.574 E(ANGL)=1426.170 | | E(DIHE)=2274.309 E(IMPR)=269.512 E(VDW )=864.581 E(ELEC)=-18525.989 | | E(HARM)=0.000 E(CDIH)=4.749 E(NCS )=0.000 E(NOE )=43.998 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6559.772 E(kin)=5279.723 temperature=350.673 | | Etotal =-11839.495 grad(E)=28.454 E(BOND)=1785.532 E(ANGL)=1426.494 | | E(DIHE)=2291.027 E(IMPR)=275.372 E(VDW )=845.683 E(ELEC)=-18521.368 | | E(HARM)=0.000 E(CDIH)=6.691 E(NCS )=0.000 E(NOE )=51.074 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.996 E(kin)=36.384 temperature=2.417 | | Etotal =55.192 grad(E)=0.253 E(BOND)=42.304 E(ANGL)=22.462 | | E(DIHE)=10.915 E(IMPR)=10.821 E(VDW )=10.242 E(ELEC)=54.379 | | E(HARM)=0.000 E(CDIH)=2.407 E(NCS )=0.000 E(NOE )=5.793 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6453.253 E(kin)=5294.117 temperature=351.629 | | Etotal =-11747.370 grad(E)=28.614 E(BOND)=1793.332 E(ANGL)=1447.812 | | E(DIHE)=2282.634 E(IMPR)=286.231 E(VDW )=806.629 E(ELEC)=-18418.214 | | E(HARM)=0.000 E(CDIH)=7.591 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 150 steps ----------------------- | E(kin)+E(total)=157.679 E(kin)=45.045 temperature=2.992 | | Etotal =141.746 grad(E)=0.292 E(BOND)=38.996 E(ANGL)=35.864 | | E(DIHE)=10.840 E(IMPR)=25.792 E(VDW )=36.730 E(ELEC)=101.618 | | E(HARM)=0.000 E(CDIH)=2.796 E(NCS )=0.000 E(NOE )=7.379 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 607091 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 607367 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 607951 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 608401 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6686.227 E(kin)=5244.333 temperature=348.323 | | Etotal =-11930.561 grad(E)=28.743 E(BOND)=1753.796 E(ANGL)=1455.096 | | E(DIHE)=2291.999 E(IMPR)=265.934 E(VDW )=816.216 E(ELEC)=-18563.905 | | E(HARM)=0.000 E(CDIH)=5.606 E(NCS )=0.000 E(NOE )=44.696 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6685.171 E(kin)=5277.518 temperature=350.527 | | Etotal =-11962.689 grad(E)=28.301 E(BOND)=1768.576 E(ANGL)=1432.363 | | E(DIHE)=2282.669 E(IMPR)=271.298 E(VDW )=812.276 E(ELEC)=-18582.729 | | E(HARM)=0.000 E(CDIH)=6.535 E(NCS )=0.000 E(NOE )=46.324 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.859 E(kin)=42.663 temperature=2.834 | | Etotal =43.941 grad(E)=0.269 E(BOND)=38.935 E(ANGL)=23.098 | | E(DIHE)=7.855 E(IMPR)=14.257 E(VDW )=29.931 E(ELEC)=26.413 | | E(HARM)=0.000 E(CDIH)=2.452 E(NCS )=0.000 E(NOE )=5.549 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6511.232 E(kin)=5289.967 temperature=351.354 | | Etotal =-11801.199 grad(E)=28.536 E(BOND)=1787.143 E(ANGL)=1443.949 | | E(DIHE)=2282.643 E(IMPR)=282.498 E(VDW )=808.041 E(ELEC)=-18459.343 | | E(HARM)=0.000 E(CDIH)=7.327 E(NCS )=0.000 E(NOE )=46.543 | | 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 200 steps ----------------------- | E(kin)+E(total)=170.076 E(kin)=45.039 temperature=2.991 | | Etotal =155.707 grad(E)=0.316 E(BOND)=40.428 E(ANGL)=33.805 | | E(DIHE)=10.176 E(IMPR)=24.322 E(VDW )=35.239 E(ELEC)=113.991 | | E(HARM)=0.000 E(CDIH)=2.753 E(NCS )=0.000 E(NOE )=6.968 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -12.72701 4.46414 -25.25856 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 5051 SELRPN: 779 atoms have been selected out of 5051 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 5051 SELRPN: 779 atoms have been selected out of 5051 SELRPN: 779 atoms have been selected out of 5051 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5051 atoms have been selected out of 5051 SELRPN: 5051 atoms have been selected out of 5051 SELRPN: 5051 atoms have been selected out of 5051 SELRPN: 5051 atoms have been selected out of 5051 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 5051 SELRPN: 11 atoms have been selected out of 5051 SELRPN: 11 atoms have been selected out of 5051 SELRPN: 11 atoms have been selected out of 5051 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 5051 SELRPN: 9 atoms have been selected out of 5051 SELRPN: 9 atoms have been selected out of 5051 SELRPN: 9 atoms have been selected out of 5051 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 5051 SELRPN: 6 atoms have been selected out of 5051 SELRPN: 6 atoms have been selected out of 5051 SELRPN: 6 atoms have been selected out of 5051 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 5051 SELRPN: 6 atoms have been selected out of 5051 SELRPN: 6 atoms have been selected out of 5051 SELRPN: 6 atoms have been selected out of 5051 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 5051 SELRPN: 101 atoms have been selected out of 5051 SELRPN: 101 atoms have been selected out of 5051 SELRPN: 96 atoms have been selected out of 5051 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 5051 SELRPN: 101 atoms have been selected out of 5051 SELRPN: 101 atoms have been selected out of 5051 SELRPN: 101 atoms have been selected out of 5051 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 5051 SELRPN: 101 atoms have been selected out of 5051 SELRPN: 101 atoms have been selected out of 5051 SELRPN: 101 atoms have been selected out of 5051 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 5051 SELRPN: 101 atoms have been selected out of 5051 SELRPN: 101 atoms have been selected out of 5051 SELRPN: 101 atoms have been selected out of 5051 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 5051 SELRPN: 101 atoms have been selected out of 5051 SELRPN: 101 atoms have been selected out of 5051 SELRPN: 101 atoms have been selected out of 5051 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5051 atoms have been selected out of 5051 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5051 atoms have been selected out of 5051 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5051 atoms have been selected out of 5051 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= 15153 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -12.72701 4.46414 -25.25856 velocity [A/ps] : -0.02622 0.00044 0.00726 ang. mom. [amu A/ps] : 59627.12074-106542.35927 96155.86570 kin. ener. [Kcal/mol] : 0.22346 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -12.72701 4.46414 -25.25856 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)=-6855.582 E(kin)=4949.869 temperature=328.765 | | Etotal =-11805.452 grad(E)=28.767 E(BOND)=1726.456 E(ANGL)=1501.172 | | E(DIHE)=2291.999 E(IMPR)=372.308 E(VDW )=816.216 E(ELEC)=-18563.905 | | E(HARM)=0.000 E(CDIH)=5.606 E(NCS )=0.000 E(NOE )=44.696 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 608681 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609104 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609197 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7385.596 E(kin)=4899.536 temperature=325.422 | | Etotal =-12285.133 grad(E)=27.810 E(BOND)=1671.888 E(ANGL)=1367.820 | | E(DIHE)=2289.593 E(IMPR)=261.480 E(VDW )=790.293 E(ELEC)=-18713.900 | | E(HARM)=0.000 E(CDIH)=3.865 E(NCS )=0.000 E(NOE )=43.830 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7151.214 E(kin)=4956.524 temperature=329.207 | | Etotal =-12107.738 grad(E)=28.194 E(BOND)=1730.876 E(ANGL)=1400.492 | | E(DIHE)=2292.373 E(IMPR)=280.793 E(VDW )=762.434 E(ELEC)=-18629.471 | | E(HARM)=0.000 E(CDIH)=7.461 E(NCS )=0.000 E(NOE )=47.304 | | 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 50 steps ----------------------- | E(kin)+E(total)=162.953 E(kin)=30.592 temperature=2.032 | | Etotal =150.899 grad(E)=0.249 E(BOND)=40.346 E(ANGL)=33.702 | | E(DIHE)=8.213 E(IMPR)=24.970 E(VDW )=34.740 E(ELEC)=74.973 | | E(HARM)=0.000 E(CDIH)=2.780 E(NCS )=0.000 E(NOE )=3.528 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 609445 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609817 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610054 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610108 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7406.518 E(kin)=4836.749 temperature=321.252 | | Etotal =-12243.267 grad(E)=27.962 E(BOND)=1688.583 E(ANGL)=1386.087 | | E(DIHE)=2302.922 E(IMPR)=267.288 E(VDW )=880.514 E(ELEC)=-18825.612 | | E(HARM)=0.000 E(CDIH)=8.467 E(NCS )=0.000 E(NOE )=48.483 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7396.287 E(kin)=4894.631 temperature=325.096 | | Etotal =-12290.919 grad(E)=27.821 E(BOND)=1707.413 E(ANGL)=1351.902 | | E(DIHE)=2290.970 E(IMPR)=259.584 E(VDW )=850.512 E(ELEC)=-18806.692 | | E(HARM)=0.000 E(CDIH)=6.674 E(NCS )=0.000 E(NOE )=48.718 | | 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)=21.470 E(kin)=37.617 temperature=2.498 | | Etotal =39.053 grad(E)=0.136 E(BOND)=26.209 E(ANGL)=18.432 | | E(DIHE)=5.823 E(IMPR)=8.510 E(VDW )=44.402 E(ELEC)=45.084 | | E(HARM)=0.000 E(CDIH)=1.486 E(NCS )=0.000 E(NOE )=3.093 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7273.751 E(kin)=4925.577 temperature=327.151 | | Etotal =-12199.328 grad(E)=28.007 E(BOND)=1719.144 E(ANGL)=1376.197 | | E(DIHE)=2291.672 E(IMPR)=270.188 E(VDW )=806.473 E(ELEC)=-18718.081 | | E(HARM)=0.000 E(CDIH)=7.067 E(NCS )=0.000 E(NOE )=48.011 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=168.886 E(kin)=46.186 temperature=3.068 | | Etotal =143.306 grad(E)=0.274 E(BOND)=35.986 E(ANGL)=36.442 | | E(DIHE)=7.154 E(IMPR)=21.457 E(VDW )=59.403 E(ELEC)=108.068 | | E(HARM)=0.000 E(CDIH)=2.264 E(NCS )=0.000 E(NOE )=3.392 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 610548 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610964 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611266 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7483.631 E(kin)=4919.201 temperature=326.728 | | Etotal =-12402.833 grad(E)=27.732 E(BOND)=1653.027 E(ANGL)=1358.032 | | E(DIHE)=2274.962 E(IMPR)=267.887 E(VDW )=794.529 E(ELEC)=-18809.959 | | E(HARM)=0.000 E(CDIH)=8.807 E(NCS )=0.000 E(NOE )=49.882 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7445.908 E(kin)=4904.920 temperature=325.779 | | Etotal =-12350.828 grad(E)=27.742 E(BOND)=1696.170 E(ANGL)=1358.553 | | E(DIHE)=2283.659 E(IMPR)=269.391 E(VDW )=855.617 E(ELEC)=-18863.420 | | E(HARM)=0.000 E(CDIH)=6.393 E(NCS )=0.000 E(NOE )=42.810 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.941 E(kin)=28.855 temperature=1.917 | | Etotal =42.220 grad(E)=0.149 E(BOND)=34.189 E(ANGL)=19.225 | | E(DIHE)=9.223 E(IMPR)=13.377 E(VDW )=25.283 E(ELEC)=39.215 | | E(HARM)=0.000 E(CDIH)=2.083 E(NCS )=0.000 E(NOE )=5.655 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7331.137 E(kin)=4918.692 temperature=326.694 | | Etotal =-12249.828 grad(E)=27.919 E(BOND)=1711.486 E(ANGL)=1370.316 | | E(DIHE)=2289.001 E(IMPR)=269.922 E(VDW )=822.854 E(ELEC)=-18766.527 | | E(HARM)=0.000 E(CDIH)=6.843 E(NCS )=0.000 E(NOE )=46.277 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=161.271 E(kin)=42.361 temperature=2.814 | | Etotal =139.233 grad(E)=0.270 E(BOND)=37.017 E(ANGL)=32.829 | | E(DIHE)=8.760 E(IMPR)=19.150 E(VDW )=55.698 E(ELEC)=113.984 | | E(HARM)=0.000 E(CDIH)=2.228 E(NCS )=0.000 E(NOE )=4.934 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 611612 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612194 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612830 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7537.944 E(kin)=4882.192 temperature=324.270 | | Etotal =-12420.135 grad(E)=27.559 E(BOND)=1638.153 E(ANGL)=1381.737 | | E(DIHE)=2295.413 E(IMPR)=279.446 E(VDW )=909.790 E(ELEC)=-18970.249 | | E(HARM)=0.000 E(CDIH)=5.315 E(NCS )=0.000 E(NOE )=40.260 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7524.007 E(kin)=4899.022 temperature=325.388 | | Etotal =-12423.029 grad(E)=27.568 E(BOND)=1685.015 E(ANGL)=1362.649 | | E(DIHE)=2288.216 E(IMPR)=267.648 E(VDW )=860.960 E(ELEC)=-18939.918 | | E(HARM)=0.000 E(CDIH)=5.984 E(NCS )=0.000 E(NOE )=46.416 | | 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)=15.477 E(kin)=21.410 temperature=1.422 | | Etotal =22.683 grad(E)=0.142 E(BOND)=32.207 E(ANGL)=21.455 | | E(DIHE)=7.631 E(IMPR)=11.643 E(VDW )=31.619 E(ELEC)=56.830 | | E(HARM)=0.000 E(CDIH)=2.114 E(NCS )=0.000 E(NOE )=8.352 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-7379.354 E(kin)=4913.774 temperature=326.368 | | Etotal =-12293.128 grad(E)=27.831 E(BOND)=1704.868 E(ANGL)=1368.399 | | E(DIHE)=2288.805 E(IMPR)=269.354 E(VDW )=832.381 E(ELEC)=-18809.875 | | E(HARM)=0.000 E(CDIH)=6.628 E(NCS )=0.000 E(NOE )=46.312 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=162.914 E(kin)=39.153 temperature=2.601 | | Etotal =142.452 grad(E)=0.288 E(BOND)=37.662 E(ANGL)=30.568 | | E(DIHE)=8.499 E(IMPR)=17.604 E(VDW )=53.375 E(ELEC)=127.235 | | E(HARM)=0.000 E(CDIH)=2.231 E(NCS )=0.000 E(NOE )=5.975 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -12.72701 4.46414 -25.25856 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 5051 SELRPN: 779 atoms have been selected out of 5051 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 5051 SELRPN: 779 atoms have been selected out of 5051 SELRPN: 779 atoms have been selected out of 5051 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5051 atoms have been selected out of 5051 SELRPN: 5051 atoms have been selected out of 5051 SELRPN: 5051 atoms have been selected out of 5051 SELRPN: 5051 atoms have been selected out of 5051 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 5051 SELRPN: 11 atoms have been selected out of 5051 SELRPN: 11 atoms have been selected out of 5051 SELRPN: 11 atoms have been selected out of 5051 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 5051 SELRPN: 9 atoms have been selected out of 5051 SELRPN: 9 atoms have been selected out of 5051 SELRPN: 9 atoms have been selected out of 5051 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 5051 SELRPN: 6 atoms have been selected out of 5051 SELRPN: 6 atoms have been selected out of 5051 SELRPN: 6 atoms have been selected out of 5051 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 5051 SELRPN: 6 atoms have been selected out of 5051 SELRPN: 6 atoms have been selected out of 5051 SELRPN: 6 atoms have been selected out of 5051 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 5051 SELRPN: 101 atoms have been selected out of 5051 SELRPN: 101 atoms have been selected out of 5051 SELRPN: 96 atoms have been selected out of 5051 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 5051 SELRPN: 101 atoms have been selected out of 5051 SELRPN: 101 atoms have been selected out of 5051 SELRPN: 101 atoms have been selected out of 5051 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 5051 SELRPN: 101 atoms have been selected out of 5051 SELRPN: 101 atoms have been selected out of 5051 SELRPN: 101 atoms have been selected out of 5051 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 5051 SELRPN: 101 atoms have been selected out of 5051 SELRPN: 101 atoms have been selected out of 5051 SELRPN: 101 atoms have been selected out of 5051 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 5051 SELRPN: 101 atoms have been selected out of 5051 SELRPN: 101 atoms have been selected out of 5051 SELRPN: 101 atoms have been selected out of 5051 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5051 atoms have been selected out of 5051 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5051 atoms have been selected out of 5051 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5051 atoms have been selected out of 5051 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= 15153 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -12.72701 4.46414 -25.25856 velocity [A/ps] : -0.01582 -0.00624 0.06786 ang. mom. [amu A/ps] :-117859.71361 39618.23087 -87937.49087 kin. ener. [Kcal/mol] : 1.47703 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -12.72701 4.46414 -25.25856 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)=-7803.351 E(kin)=4492.698 temperature=298.400 | | Etotal =-12296.049 grad(E)=27.656 E(BOND)=1611.829 E(ANGL)=1422.987 | | E(DIHE)=2295.413 E(IMPR)=388.607 E(VDW )=909.790 E(ELEC)=-18970.249 | | E(HARM)=0.000 E(CDIH)=5.315 E(NCS )=0.000 E(NOE )=40.260 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 613313 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613210 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613449 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8239.615 E(kin)=4564.458 temperature=303.166 | | Etotal =-12804.073 grad(E)=26.551 E(BOND)=1561.874 E(ANGL)=1267.022 | | E(DIHE)=2298.668 E(IMPR)=251.260 E(VDW )=852.942 E(ELEC)=-19083.218 | | E(HARM)=0.000 E(CDIH)=3.187 E(NCS )=0.000 E(NOE )=44.192 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8054.728 E(kin)=4571.426 temperature=303.629 | | Etotal =-12626.154 grad(E)=26.934 E(BOND)=1638.762 E(ANGL)=1307.304 | | E(DIHE)=2303.972 E(IMPR)=273.497 E(VDW )=852.214 E(ELEC)=-19052.816 | | E(HARM)=0.000 E(CDIH)=6.890 E(NCS )=0.000 E(NOE )=44.023 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=142.053 E(kin)=32.151 temperature=2.135 | | Etotal =130.311 grad(E)=0.261 E(BOND)=36.048 E(ANGL)=40.257 | | E(DIHE)=9.560 E(IMPR)=33.358 E(VDW )=31.015 E(ELEC)=30.070 | | E(HARM)=0.000 E(CDIH)=2.764 E(NCS )=0.000 E(NOE )=4.548 | | 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 613446 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613628 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613945 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614386 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8346.648 E(kin)=4549.969 temperature=302.204 | | Etotal =-12896.617 grad(E)=26.356 E(BOND)=1623.041 E(ANGL)=1231.445 | | E(DIHE)=2294.746 E(IMPR)=233.864 E(VDW )=903.802 E(ELEC)=-19238.785 | | E(HARM)=0.000 E(CDIH)=4.482 E(NCS )=0.000 E(NOE )=50.787 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8293.783 E(kin)=4529.348 temperature=300.834 | | Etotal =-12823.131 grad(E)=26.624 E(BOND)=1620.227 E(ANGL)=1266.770 | | E(DIHE)=2286.414 E(IMPR)=237.789 E(VDW )=868.450 E(ELEC)=-19155.993 | | E(HARM)=0.000 E(CDIH)=5.172 E(NCS )=0.000 E(NOE )=48.040 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.912 E(kin)=27.134 temperature=1.802 | | Etotal =43.458 grad(E)=0.163 E(BOND)=33.777 E(ANGL)=17.477 | | E(DIHE)=7.544 E(IMPR)=11.871 E(VDW )=29.504 E(ELEC)=57.315 | | E(HARM)=0.000 E(CDIH)=2.028 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8174.255 E(kin)=4550.387 temperature=302.232 | | Etotal =-12724.642 grad(E)=26.779 E(BOND)=1629.495 E(ANGL)=1287.037 | | E(DIHE)=2295.193 E(IMPR)=255.643 E(VDW )=860.332 E(ELEC)=-19104.405 | | E(HARM)=0.000 E(CDIH)=6.031 E(NCS )=0.000 E(NOE )=46.032 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=157.960 E(kin)=36.436 temperature=2.420 | | Etotal =138.329 grad(E)=0.267 E(BOND)=36.139 E(ANGL)=37.065 | | E(DIHE)=12.297 E(IMPR)=30.751 E(VDW )=31.339 E(ELEC)=68.964 | | E(HARM)=0.000 E(CDIH)=2.572 E(NCS )=0.000 E(NOE )=5.544 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 614844 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614989 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615245 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8380.968 E(kin)=4500.809 temperature=298.939 | | Etotal =-12881.777 grad(E)=26.553 E(BOND)=1603.041 E(ANGL)=1279.065 | | E(DIHE)=2287.407 E(IMPR)=229.643 E(VDW )=911.448 E(ELEC)=-19247.573 | | E(HARM)=0.000 E(CDIH)=7.568 E(NCS )=0.000 E(NOE )=47.623 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8358.333 E(kin)=4520.096 temperature=300.220 | | Etotal =-12878.429 grad(E)=26.516 E(BOND)=1608.943 E(ANGL)=1260.980 | | E(DIHE)=2281.293 E(IMPR)=236.104 E(VDW )=952.556 E(ELEC)=-19274.991 | | E(HARM)=0.000 E(CDIH)=7.010 E(NCS )=0.000 E(NOE )=49.676 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.956 E(kin)=20.237 temperature=1.344 | | Etotal =24.334 grad(E)=0.117 E(BOND)=31.088 E(ANGL)=18.852 | | E(DIHE)=5.260 E(IMPR)=8.378 E(VDW )=39.132 E(ELEC)=49.316 | | E(HARM)=0.000 E(CDIH)=2.314 E(NCS )=0.000 E(NOE )=4.227 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8235.615 E(kin)=4540.290 temperature=301.561 | | Etotal =-12775.905 grad(E)=26.691 E(BOND)=1622.644 E(ANGL)=1278.352 | | E(DIHE)=2290.560 E(IMPR)=249.130 E(VDW )=891.073 E(ELEC)=-19161.267 | | E(HARM)=0.000 E(CDIH)=6.357 E(NCS )=0.000 E(NOE )=47.246 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=155.688 E(kin)=35.007 temperature=2.325 | | Etotal =134.943 grad(E)=0.260 E(BOND)=35.871 E(ANGL)=34.427 | | E(DIHE)=12.368 E(IMPR)=27.178 E(VDW )=55.274 E(ELEC)=102.215 | | E(HARM)=0.000 E(CDIH)=2.531 E(NCS )=0.000 E(NOE )=5.422 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 615579 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616088 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616583 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616981 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8474.898 E(kin)=4530.904 temperature=300.938 | | Etotal =-13005.803 grad(E)=26.454 E(BOND)=1596.594 E(ANGL)=1265.661 | | E(DIHE)=2299.310 E(IMPR)=226.296 E(VDW )=993.888 E(ELEC)=-19444.185 | | E(HARM)=0.000 E(CDIH)=6.803 E(NCS )=0.000 E(NOE )=49.829 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8427.983 E(kin)=4529.191 temperature=300.824 | | Etotal =-12957.174 grad(E)=26.455 E(BOND)=1611.706 E(ANGL)=1257.344 | | E(DIHE)=2296.989 E(IMPR)=229.861 E(VDW )=956.600 E(ELEC)=-19364.991 | | E(HARM)=0.000 E(CDIH)=6.267 E(NCS )=0.000 E(NOE )=49.049 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.118 E(kin)=22.531 temperature=1.496 | | Etotal =37.437 grad(E)=0.155 E(BOND)=33.486 E(ANGL)=25.234 | | E(DIHE)=5.346 E(IMPR)=8.244 E(VDW )=20.258 E(ELEC)=62.077 | | E(HARM)=0.000 E(CDIH)=2.262 E(NCS )=0.000 E(NOE )=3.239 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8283.707 E(kin)=4537.515 temperature=301.377 | | Etotal =-12821.222 grad(E)=26.632 E(BOND)=1619.910 E(ANGL)=1273.100 | | E(DIHE)=2292.167 E(IMPR)=244.313 E(VDW )=907.455 E(ELEC)=-19212.198 | | E(HARM)=0.000 E(CDIH)=6.335 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=159.297 E(kin)=32.697 temperature=2.172 | | Etotal =142.016 grad(E)=0.259 E(BOND)=35.606 E(ANGL)=33.628 | | E(DIHE)=11.385 E(IMPR)=25.310 E(VDW )=56.561 E(ELEC)=128.768 | | E(HARM)=0.000 E(CDIH)=2.467 E(NCS )=0.000 E(NOE )=5.028 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -12.72701 4.46414 -25.25856 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 5051 SELRPN: 779 atoms have been selected out of 5051 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 5051 SELRPN: 779 atoms have been selected out of 5051 SELRPN: 779 atoms have been selected out of 5051 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5051 atoms have been selected out of 5051 SELRPN: 5051 atoms have been selected out of 5051 SELRPN: 5051 atoms have been selected out of 5051 SELRPN: 5051 atoms have been selected out of 5051 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 5051 SELRPN: 11 atoms have been selected out of 5051 SELRPN: 11 atoms have been selected out of 5051 SELRPN: 11 atoms have been selected out of 5051 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 5051 SELRPN: 9 atoms have been selected out of 5051 SELRPN: 9 atoms have been selected out of 5051 SELRPN: 9 atoms have been selected out of 5051 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 5051 SELRPN: 6 atoms have been selected out of 5051 SELRPN: 6 atoms have been selected out of 5051 SELRPN: 6 atoms have been selected out of 5051 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 5051 SELRPN: 6 atoms have been selected out of 5051 SELRPN: 6 atoms have been selected out of 5051 SELRPN: 6 atoms have been selected out of 5051 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 5051 SELRPN: 101 atoms have been selected out of 5051 SELRPN: 101 atoms have been selected out of 5051 SELRPN: 96 atoms have been selected out of 5051 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 5051 SELRPN: 101 atoms have been selected out of 5051 SELRPN: 101 atoms have been selected out of 5051 SELRPN: 101 atoms have been selected out of 5051 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 5051 SELRPN: 101 atoms have been selected out of 5051 SELRPN: 101 atoms have been selected out of 5051 SELRPN: 101 atoms have been selected out of 5051 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 5051 SELRPN: 101 atoms have been selected out of 5051 SELRPN: 101 atoms have been selected out of 5051 SELRPN: 101 atoms have been selected out of 5051 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 5051 SELRPN: 101 atoms have been selected out of 5051 SELRPN: 101 atoms have been selected out of 5051 SELRPN: 101 atoms have been selected out of 5051 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5051 atoms have been selected out of 5051 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5051 atoms have been selected out of 5051 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5051 atoms have been selected out of 5051 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= 15153 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -12.72701 4.46414 -25.25856 velocity [A/ps] : 0.02566 -0.00441 -0.00211 ang. mom. [amu A/ps] : -559.18680-155177.54243-132155.27632 kin. ener. [Kcal/mol] : 0.20588 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -12.72701 4.46414 -25.25856 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)=-8752.411 E(kin)=4169.175 temperature=276.912 | | Etotal =-12921.587 grad(E)=26.574 E(BOND)=1572.240 E(ANGL)=1306.590 | | E(DIHE)=2299.310 E(IMPR)=293.937 E(VDW )=993.888 E(ELEC)=-19444.185 | | E(HARM)=0.000 E(CDIH)=6.803 E(NCS )=0.000 E(NOE )=49.829 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 617036 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617089 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617449 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9187.540 E(kin)=4165.197 temperature=276.648 | | Etotal =-13352.737 grad(E)=25.780 E(BOND)=1532.084 E(ANGL)=1223.563 | | E(DIHE)=2278.752 E(IMPR)=224.232 E(VDW )=991.417 E(ELEC)=-19650.857 | | E(HARM)=0.000 E(CDIH)=5.410 E(NCS )=0.000 E(NOE )=42.662 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9014.086 E(kin)=4193.874 temperature=278.553 | | Etotal =-13207.960 grad(E)=26.043 E(BOND)=1562.325 E(ANGL)=1229.041 | | E(DIHE)=2290.522 E(IMPR)=243.307 E(VDW )=972.168 E(ELEC)=-19557.339 | | E(HARM)=0.000 E(CDIH)=6.011 E(NCS )=0.000 E(NOE )=46.005 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=137.976 E(kin)=31.187 temperature=2.071 | | Etotal =122.015 grad(E)=0.283 E(BOND)=39.793 E(ANGL)=36.442 | | E(DIHE)=8.257 E(IMPR)=13.969 E(VDW )=15.201 E(ELEC)=69.310 | | E(HARM)=0.000 E(CDIH)=2.329 E(NCS )=0.000 E(NOE )=6.384 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 617901 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618395 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618798 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9290.251 E(kin)=4110.812 temperature=273.036 | | Etotal =-13401.063 grad(E)=25.820 E(BOND)=1567.066 E(ANGL)=1207.794 | | E(DIHE)=2283.738 E(IMPR)=232.901 E(VDW )=1008.365 E(ELEC)=-19754.228 | | E(HARM)=0.000 E(CDIH)=5.038 E(NCS )=0.000 E(NOE )=48.262 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9259.146 E(kin)=4152.044 temperature=275.774 | | Etotal =-13411.190 grad(E)=25.643 E(BOND)=1542.236 E(ANGL)=1193.902 | | E(DIHE)=2282.426 E(IMPR)=220.622 E(VDW )=1004.246 E(ELEC)=-19710.769 | | E(HARM)=0.000 E(CDIH)=5.721 E(NCS )=0.000 E(NOE )=50.426 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.510 E(kin)=29.499 temperature=1.959 | | Etotal =28.607 grad(E)=0.185 E(BOND)=27.321 E(ANGL)=20.066 | | E(DIHE)=4.432 E(IMPR)=9.215 E(VDW )=31.202 E(ELEC)=37.889 | | E(HARM)=0.000 E(CDIH)=1.760 E(NCS )=0.000 E(NOE )=4.330 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9136.616 E(kin)=4172.959 temperature=277.163 | | Etotal =-13309.575 grad(E)=25.843 E(BOND)=1552.280 E(ANGL)=1211.472 | | E(DIHE)=2286.474 E(IMPR)=231.965 E(VDW )=988.207 E(ELEC)=-19634.054 | | E(HARM)=0.000 E(CDIH)=5.866 E(NCS )=0.000 E(NOE )=48.215 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=157.508 E(kin)=36.862 temperature=2.448 | | Etotal =134.828 grad(E)=0.312 E(BOND)=35.579 E(ANGL)=34.264 | | E(DIHE)=7.765 E(IMPR)=16.391 E(VDW )=29.318 E(ELEC)=94.894 | | E(HARM)=0.000 E(CDIH)=2.069 E(NCS )=0.000 E(NOE )=5.885 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 619429 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619866 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620724 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9351.989 E(kin)=4120.602 temperature=273.686 | | Etotal =-13472.591 grad(E)=25.770 E(BOND)=1561.410 E(ANGL)=1232.438 | | E(DIHE)=2293.611 E(IMPR)=217.231 E(VDW )=954.863 E(ELEC)=-19792.970 | | E(HARM)=0.000 E(CDIH)=7.312 E(NCS )=0.000 E(NOE )=53.514 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9306.238 E(kin)=4148.598 temperature=275.545 | | Etotal =-13454.837 grad(E)=25.563 E(BOND)=1534.679 E(ANGL)=1200.711 | | E(DIHE)=2288.194 E(IMPR)=228.195 E(VDW )=977.624 E(ELEC)=-19737.520 | | E(HARM)=0.000 E(CDIH)=5.558 E(NCS )=0.000 E(NOE )=47.724 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.471 E(kin)=22.941 temperature=1.524 | | Etotal =36.818 grad(E)=0.178 E(BOND)=28.052 E(ANGL)=22.503 | | E(DIHE)=4.346 E(IMPR)=12.216 E(VDW )=33.056 E(ELEC)=29.161 | | E(HARM)=0.000 E(CDIH)=1.814 E(NCS )=0.000 E(NOE )=4.161 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-9193.157 E(kin)=4164.839 temperature=276.624 | | Etotal =-13357.996 grad(E)=25.750 E(BOND)=1546.413 E(ANGL)=1207.885 | | E(DIHE)=2287.047 E(IMPR)=230.708 E(VDW )=984.680 E(ELEC)=-19668.543 | | E(HARM)=0.000 E(CDIH)=5.763 E(NCS )=0.000 E(NOE )=48.051 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=152.148 E(kin)=34.831 temperature=2.313 | | Etotal =131.377 grad(E)=0.305 E(BOND)=34.279 E(ANGL)=31.260 | | E(DIHE)=6.866 E(IMPR)=15.232 E(VDW )=31.019 E(ELEC)=93.089 | | E(HARM)=0.000 E(CDIH)=1.993 E(NCS )=0.000 E(NOE )=5.377 | | 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 621491 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622311 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623253 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9349.822 E(kin)=4173.973 temperature=277.231 | | Etotal =-13523.796 grad(E)=25.045 E(BOND)=1532.348 E(ANGL)=1148.202 | | E(DIHE)=2289.858 E(IMPR)=243.845 E(VDW )=1069.814 E(ELEC)=-19857.048 | | E(HARM)=0.000 E(CDIH)=6.359 E(NCS )=0.000 E(NOE )=42.826 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9358.237 E(kin)=4139.824 temperature=274.963 | | Etotal =-13498.061 grad(E)=25.480 E(BOND)=1532.529 E(ANGL)=1182.492 | | E(DIHE)=2289.341 E(IMPR)=233.415 E(VDW )=991.060 E(ELEC)=-19778.210 | | E(HARM)=0.000 E(CDIH)=7.109 E(NCS )=0.000 E(NOE )=44.201 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.221 E(kin)=24.867 temperature=1.652 | | Etotal =26.477 grad(E)=0.203 E(BOND)=26.236 E(ANGL)=26.188 | | E(DIHE)=7.249 E(IMPR)=9.368 E(VDW )=43.391 E(ELEC)=56.050 | | E(HARM)=0.000 E(CDIH)=2.821 E(NCS )=0.000 E(NOE )=4.779 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9234.427 E(kin)=4158.585 temperature=276.209 | | Etotal =-13393.012 grad(E)=25.682 E(BOND)=1542.942 E(ANGL)=1201.537 | | E(DIHE)=2287.621 E(IMPR)=231.385 E(VDW )=986.275 E(ELEC)=-19695.959 | | E(HARM)=0.000 E(CDIH)=6.100 E(NCS )=0.000 E(NOE )=47.089 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=150.029 E(kin)=34.377 temperature=2.283 | | Etotal =129.610 grad(E)=0.306 E(BOND)=33.008 E(ANGL)=32.020 | | E(DIHE)=7.034 E(IMPR)=14.047 E(VDW )=34.640 E(ELEC)=97.671 | | E(HARM)=0.000 E(CDIH)=2.304 E(NCS )=0.000 E(NOE )=5.493 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -12.72701 4.46414 -25.25856 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 5051 SELRPN: 779 atoms have been selected out of 5051 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 5051 SELRPN: 779 atoms have been selected out of 5051 SELRPN: 779 atoms have been selected out of 5051 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5051 atoms have been selected out of 5051 SELRPN: 5051 atoms have been selected out of 5051 SELRPN: 5051 atoms have been selected out of 5051 SELRPN: 5051 atoms have been selected out of 5051 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 5051 SELRPN: 11 atoms have been selected out of 5051 SELRPN: 11 atoms have been selected out of 5051 SELRPN: 11 atoms have been selected out of 5051 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 5051 SELRPN: 9 atoms have been selected out of 5051 SELRPN: 9 atoms have been selected out of 5051 SELRPN: 9 atoms have been selected out of 5051 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 5051 SELRPN: 6 atoms have been selected out of 5051 SELRPN: 6 atoms have been selected out of 5051 SELRPN: 6 atoms have been selected out of 5051 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 5051 SELRPN: 6 atoms have been selected out of 5051 SELRPN: 6 atoms have been selected out of 5051 SELRPN: 6 atoms have been selected out of 5051 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 5051 SELRPN: 101 atoms have been selected out of 5051 SELRPN: 101 atoms have been selected out of 5051 SELRPN: 96 atoms have been selected out of 5051 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 5051 SELRPN: 101 atoms have been selected out of 5051 SELRPN: 101 atoms have been selected out of 5051 SELRPN: 101 atoms have been selected out of 5051 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 5051 SELRPN: 101 atoms have been selected out of 5051 SELRPN: 101 atoms have been selected out of 5051 SELRPN: 101 atoms have been selected out of 5051 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 5051 SELRPN: 101 atoms have been selected out of 5051 SELRPN: 101 atoms have been selected out of 5051 SELRPN: 101 atoms have been selected out of 5051 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 5051 SELRPN: 101 atoms have been selected out of 5051 SELRPN: 101 atoms have been selected out of 5051 SELRPN: 101 atoms have been selected out of 5051 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5051 atoms have been selected out of 5051 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5051 atoms have been selected out of 5051 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5051 atoms have been selected out of 5051 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= 15153 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -12.72701 4.46414 -25.25856 velocity [A/ps] : 0.01421 0.00699 -0.00160 ang. mom. [amu A/ps] : 52545.48315-177366.06240 25556.93886 kin. ener. [Kcal/mol] : 0.07641 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -12.72701 4.46414 -25.25856 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)=-9677.601 E(kin)=3758.798 temperature=249.655 | | Etotal =-13436.399 grad(E)=25.388 E(BOND)=1509.718 E(ANGL)=1184.000 | | E(DIHE)=2289.858 E(IMPR)=318.075 E(VDW )=1069.814 E(ELEC)=-19857.048 | | E(HARM)=0.000 E(CDIH)=6.359 E(NCS )=0.000 E(NOE )=42.826 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 624123 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623941 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624002 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10141.747 E(kin)=3794.200 temperature=252.007 | | Etotal =-13935.947 grad(E)=24.476 E(BOND)=1444.272 E(ANGL)=1082.046 | | E(DIHE)=2275.696 E(IMPR)=229.651 E(VDW )=983.075 E(ELEC)=-20015.779 | | E(HARM)=0.000 E(CDIH)=5.939 E(NCS )=0.000 E(NOE )=59.153 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9961.019 E(kin)=3821.742 temperature=253.836 | | Etotal =-13782.761 grad(E)=24.637 E(BOND)=1468.372 E(ANGL)=1088.180 | | E(DIHE)=2275.571 E(IMPR)=226.610 E(VDW )=1004.252 E(ELEC)=-19897.833 | | E(HARM)=0.000 E(CDIH)=6.845 E(NCS )=0.000 E(NOE )=45.242 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=138.434 E(kin)=32.539 temperature=2.161 | | Etotal =117.193 grad(E)=0.245 E(BOND)=28.408 E(ANGL)=23.492 | | E(DIHE)=7.045 E(IMPR)=17.510 E(VDW )=25.439 E(ELEC)=55.661 | | E(HARM)=0.000 E(CDIH)=3.561 E(NCS )=0.000 E(NOE )=5.414 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 624217 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624553 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624994 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625315 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10208.200 E(kin)=3764.390 temperature=250.027 | | Etotal =-13972.590 grad(E)=24.326 E(BOND)=1448.337 E(ANGL)=1059.042 | | E(DIHE)=2283.199 E(IMPR)=228.487 E(VDW )=1048.174 E(ELEC)=-20085.575 | | E(HARM)=0.000 E(CDIH)=4.182 E(NCS )=0.000 E(NOE )=41.564 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10193.959 E(kin)=3771.150 temperature=250.476 | | Etotal =-13965.110 grad(E)=24.269 E(BOND)=1450.412 E(ANGL)=1063.287 | | E(DIHE)=2287.234 E(IMPR)=211.804 E(VDW )=1034.204 E(ELEC)=-20062.928 | | E(HARM)=0.000 E(CDIH)=5.240 E(NCS )=0.000 E(NOE )=45.637 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.454 E(kin)=17.538 temperature=1.165 | | Etotal =15.960 grad(E)=0.117 E(BOND)=21.303 E(ANGL)=21.482 | | E(DIHE)=6.712 E(IMPR)=9.011 E(VDW )=28.012 E(ELEC)=29.840 | | E(HARM)=0.000 E(CDIH)=1.413 E(NCS )=0.000 E(NOE )=5.978 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10077.489 E(kin)=3796.446 temperature=252.156 | | Etotal =-13873.935 grad(E)=24.453 E(BOND)=1459.392 E(ANGL)=1075.734 | | E(DIHE)=2281.402 E(IMPR)=219.207 E(VDW )=1019.228 E(ELEC)=-19980.380 | | E(HARM)=0.000 E(CDIH)=6.042 E(NCS )=0.000 E(NOE )=45.440 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=152.485 E(kin)=36.374 temperature=2.416 | | Etotal =123.722 grad(E)=0.266 E(BOND)=26.665 E(ANGL)=25.722 | | E(DIHE)=9.020 E(IMPR)=15.770 E(VDW )=30.663 E(ELEC)=93.853 | | E(HARM)=0.000 E(CDIH)=2.825 E(NCS )=0.000 E(NOE )=5.707 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 625887 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626387 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626947 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10232.794 E(kin)=3784.157 temperature=251.340 | | Etotal =-14016.951 grad(E)=24.156 E(BOND)=1424.272 E(ANGL)=1046.508 | | E(DIHE)=2297.407 E(IMPR)=202.610 E(VDW )=1120.500 E(ELEC)=-20159.852 | | E(HARM)=0.000 E(CDIH)=11.274 E(NCS )=0.000 E(NOE )=40.330 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10203.276 E(kin)=3767.306 temperature=250.220 | | Etotal =-13970.582 grad(E)=24.252 E(BOND)=1452.640 E(ANGL)=1061.728 | | E(DIHE)=2287.963 E(IMPR)=210.629 E(VDW )=1107.501 E(ELEC)=-20140.793 | | E(HARM)=0.000 E(CDIH)=5.459 E(NCS )=0.000 E(NOE )=44.291 | | 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)=17.504 E(kin)=22.471 temperature=1.493 | | Etotal =29.020 grad(E)=0.133 E(BOND)=24.037 E(ANGL)=18.179 | | E(DIHE)=6.045 E(IMPR)=9.149 E(VDW )=24.831 E(ELEC)=41.827 | | E(HARM)=0.000 E(CDIH)=1.736 E(NCS )=0.000 E(NOE )=5.633 | | 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)=-10119.418 E(kin)=3786.733 temperature=251.511 | | Etotal =-13906.151 grad(E)=24.386 E(BOND)=1457.141 E(ANGL)=1071.065 | | E(DIHE)=2283.589 E(IMPR)=216.348 E(VDW )=1048.652 E(ELEC)=-20033.851 | | E(HARM)=0.000 E(CDIH)=5.848 E(NCS )=0.000 E(NOE )=45.057 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=138.273 E(kin)=35.200 temperature=2.338 | | Etotal =112.077 grad(E)=0.249 E(BOND)=26.014 E(ANGL)=24.389 | | E(DIHE)=8.717 E(IMPR)=14.493 E(VDW )=50.635 E(ELEC)=110.335 | | E(HARM)=0.000 E(CDIH)=2.530 E(NCS )=0.000 E(NOE )=5.708 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 627454 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627993 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628728 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10250.651 E(kin)=3738.996 temperature=248.340 | | Etotal =-13989.647 grad(E)=24.241 E(BOND)=1475.769 E(ANGL)=1098.971 | | E(DIHE)=2298.789 E(IMPR)=194.050 E(VDW )=1133.300 E(ELEC)=-20243.105 | | E(HARM)=0.000 E(CDIH)=6.245 E(NCS )=0.000 E(NOE )=46.335 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10258.316 E(kin)=3765.043 temperature=250.070 | | Etotal =-14023.359 grad(E)=24.191 E(BOND)=1447.938 E(ANGL)=1065.366 | | E(DIHE)=2292.228 E(IMPR)=207.256 E(VDW )=1131.454 E(ELEC)=-20214.603 | | E(HARM)=0.000 E(CDIH)=5.458 E(NCS )=0.000 E(NOE )=41.543 | | 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)=17.411 E(kin)=24.713 temperature=1.641 | | Etotal =27.313 grad(E)=0.139 E(BOND)=21.683 E(ANGL)=25.118 | | E(DIHE)=9.066 E(IMPR)=6.526 E(VDW )=20.295 E(ELEC)=25.479 | | E(HARM)=0.000 E(CDIH)=2.302 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10154.143 E(kin)=3781.310 temperature=251.151 | | Etotal =-13935.453 grad(E)=24.337 E(BOND)=1454.841 E(ANGL)=1069.640 | | E(DIHE)=2285.749 E(IMPR)=214.075 E(VDW )=1069.353 E(ELEC)=-20079.039 | | E(HARM)=0.000 E(CDIH)=5.751 E(NCS )=0.000 E(NOE )=44.178 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=134.286 E(kin)=34.208 temperature=2.272 | | Etotal =110.378 grad(E)=0.242 E(BOND)=25.318 E(ANGL)=24.697 | | E(DIHE)=9.567 E(IMPR)=13.553 E(VDW )=57.545 E(ELEC)=124.171 | | E(HARM)=0.000 E(CDIH)=2.481 E(NCS )=0.000 E(NOE )=6.432 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -12.72701 4.46414 -25.25856 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 5051 SELRPN: 779 atoms have been selected out of 5051 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 5051 SELRPN: 779 atoms have been selected out of 5051 SELRPN: 779 atoms have been selected out of 5051 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5051 atoms have been selected out of 5051 SELRPN: 5051 atoms have been selected out of 5051 SELRPN: 5051 atoms have been selected out of 5051 SELRPN: 5051 atoms have been selected out of 5051 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 5051 SELRPN: 11 atoms have been selected out of 5051 SELRPN: 11 atoms have been selected out of 5051 SELRPN: 11 atoms have been selected out of 5051 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 5051 SELRPN: 9 atoms have been selected out of 5051 SELRPN: 9 atoms have been selected out of 5051 SELRPN: 9 atoms have been selected out of 5051 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 5051 SELRPN: 6 atoms have been selected out of 5051 SELRPN: 6 atoms have been selected out of 5051 SELRPN: 6 atoms have been selected out of 5051 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 5051 SELRPN: 6 atoms have been selected out of 5051 SELRPN: 6 atoms have been selected out of 5051 SELRPN: 6 atoms have been selected out of 5051 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 5051 SELRPN: 101 atoms have been selected out of 5051 SELRPN: 101 atoms have been selected out of 5051 SELRPN: 96 atoms have been selected out of 5051 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 5051 SELRPN: 101 atoms have been selected out of 5051 SELRPN: 101 atoms have been selected out of 5051 SELRPN: 101 atoms have been selected out of 5051 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 5051 SELRPN: 101 atoms have been selected out of 5051 SELRPN: 101 atoms have been selected out of 5051 SELRPN: 101 atoms have been selected out of 5051 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 5051 SELRPN: 101 atoms have been selected out of 5051 SELRPN: 101 atoms have been selected out of 5051 SELRPN: 101 atoms have been selected out of 5051 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 5051 SELRPN: 101 atoms have been selected out of 5051 SELRPN: 101 atoms have been selected out of 5051 SELRPN: 101 atoms have been selected out of 5051 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5051 atoms have been selected out of 5051 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5051 atoms have been selected out of 5051 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5051 atoms have been selected out of 5051 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= 15153 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -12.72701 4.46414 -25.25856 velocity [A/ps] : -0.01545 0.00062 0.00229 ang. mom. [amu A/ps] : 94955.58486-179468.06712 70164.91621 kin. ener. [Kcal/mol] : 0.07371 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -12.72701 4.46414 -25.25856 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)=-10505.633 E(kin)=3408.236 temperature=226.371 | | Etotal =-13913.869 grad(E)=24.596 E(BOND)=1454.858 E(ANGL)=1134.470 | | E(DIHE)=2298.789 E(IMPR)=255.240 E(VDW )=1133.300 E(ELEC)=-20243.105 | | E(HARM)=0.000 E(CDIH)=6.245 E(NCS )=0.000 E(NOE )=46.335 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 629460 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 629391 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 629511 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10978.342 E(kin)=3380.505 temperature=224.529 | | Etotal =-14358.846 grad(E)=23.623 E(BOND)=1418.333 E(ANGL)=981.376 | | E(DIHE)=2302.314 E(IMPR)=196.996 E(VDW )=1112.237 E(ELEC)=-20417.982 | | E(HARM)=0.000 E(CDIH)=6.167 E(NCS )=0.000 E(NOE )=41.714 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10803.413 E(kin)=3444.875 temperature=228.805 | | Etotal =-14248.288 grad(E)=23.852 E(BOND)=1401.062 E(ANGL)=1022.531 | | E(DIHE)=2299.943 E(IMPR)=206.246 E(VDW )=1119.268 E(ELEC)=-20348.297 | | E(HARM)=0.000 E(CDIH)=6.696 E(NCS )=0.000 E(NOE )=44.263 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=143.715 E(kin)=34.215 temperature=2.273 | | Etotal =117.634 grad(E)=0.280 E(BOND)=24.667 E(ANGL)=38.218 | | E(DIHE)=6.630 E(IMPR)=13.265 E(VDW )=12.244 E(ELEC)=64.168 | | E(HARM)=0.000 E(CDIH)=1.927 E(NCS )=0.000 E(NOE )=2.838 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 629529 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 629844 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 630264 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11085.762 E(kin)=3413.216 temperature=226.702 | | Etotal =-14498.979 grad(E)=23.244 E(BOND)=1402.745 E(ANGL)=979.369 | | E(DIHE)=2284.941 E(IMPR)=193.776 E(VDW )=1223.392 E(ELEC)=-20636.617 | | E(HARM)=0.000 E(CDIH)=6.540 E(NCS )=0.000 E(NOE )=46.876 | | 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)=-11038.338 E(kin)=3401.237 temperature=225.906 | | Etotal =-14439.575 grad(E)=23.450 E(BOND)=1383.765 E(ANGL)=985.141 | | E(DIHE)=2291.665 E(IMPR)=197.740 E(VDW )=1173.485 E(ELEC)=-20524.785 | | E(HARM)=0.000 E(CDIH)=6.458 E(NCS )=0.000 E(NOE )=46.956 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.018 E(kin)=23.379 temperature=1.553 | | Etotal =34.813 grad(E)=0.192 E(BOND)=26.088 E(ANGL)=15.534 | | E(DIHE)=5.991 E(IMPR)=8.273 E(VDW )=45.045 E(ELEC)=69.940 | | E(HARM)=0.000 E(CDIH)=1.308 E(NCS )=0.000 E(NOE )=2.442 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10920.875 E(kin)=3423.056 temperature=227.356 | | Etotal =-14343.931 grad(E)=23.651 E(BOND)=1392.413 E(ANGL)=1003.836 | | E(DIHE)=2295.804 E(IMPR)=201.993 E(VDW )=1146.376 E(ELEC)=-20436.541 | | E(HARM)=0.000 E(CDIH)=6.577 E(NCS )=0.000 E(NOE )=45.609 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=156.764 E(kin)=36.533 temperature=2.427 | | Etotal =129.122 grad(E)=0.313 E(BOND)=26.820 E(ANGL)=34.648 | | E(DIHE)=7.554 E(IMPR)=11.844 E(VDW )=42.712 E(ELEC)=110.868 | | E(HARM)=0.000 E(CDIH)=1.652 E(NCS )=0.000 E(NOE )=2.970 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 630767 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 631389 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 631607 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11191.933 E(kin)=3400.729 temperature=225.873 | | Etotal =-14592.662 grad(E)=22.907 E(BOND)=1358.245 E(ANGL)=974.438 | | E(DIHE)=2266.953 E(IMPR)=191.965 E(VDW )=1287.521 E(ELEC)=-20723.414 | | E(HARM)=0.000 E(CDIH)=4.227 E(NCS )=0.000 E(NOE )=47.404 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11146.125 E(kin)=3400.023 temperature=225.826 | | Etotal =-14546.148 grad(E)=23.239 E(BOND)=1378.675 E(ANGL)=971.559 | | E(DIHE)=2273.553 E(IMPR)=193.427 E(VDW )=1246.485 E(ELEC)=-20660.211 | | E(HARM)=0.000 E(CDIH)=4.993 E(NCS )=0.000 E(NOE )=45.371 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.881 E(kin)=22.058 temperature=1.465 | | Etotal =29.651 grad(E)=0.189 E(BOND)=17.485 E(ANGL)=16.890 | | E(DIHE)=5.002 E(IMPR)=9.084 E(VDW )=22.862 E(ELEC)=43.773 | | E(HARM)=0.000 E(CDIH)=1.438 E(NCS )=0.000 E(NOE )=3.658 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10995.959 E(kin)=3415.378 temperature=226.846 | | Etotal =-14411.337 grad(E)=23.514 E(BOND)=1387.834 E(ANGL)=993.077 | | E(DIHE)=2288.387 E(IMPR)=199.138 E(VDW )=1179.746 E(ELEC)=-20511.098 | | E(HARM)=0.000 E(CDIH)=6.049 E(NCS )=0.000 E(NOE )=45.530 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=166.978 E(kin)=34.203 temperature=2.272 | | Etotal =143.161 grad(E)=0.339 E(BOND)=24.968 E(ANGL)=33.570 | | E(DIHE)=12.506 E(IMPR)=11.719 E(VDW )=60.146 E(ELEC)=141.246 | | E(HARM)=0.000 E(CDIH)=1.751 E(NCS )=0.000 E(NOE )=3.218 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 631858 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 631998 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 632276 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11226.096 E(kin)=3390.298 temperature=225.180 | | Etotal =-14616.394 grad(E)=23.102 E(BOND)=1345.188 E(ANGL)=1005.479 | | E(DIHE)=2262.131 E(IMPR)=192.007 E(VDW )=1169.888 E(ELEC)=-20640.840 | | E(HARM)=0.000 E(CDIH)=8.702 E(NCS )=0.000 E(NOE )=41.051 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11202.396 E(kin)=3392.195 temperature=225.306 | | Etotal =-14594.591 grad(E)=23.154 E(BOND)=1375.196 E(ANGL)=989.336 | | E(DIHE)=2264.457 E(IMPR)=189.475 E(VDW )=1237.894 E(ELEC)=-20698.873 | | E(HARM)=0.000 E(CDIH)=5.302 E(NCS )=0.000 E(NOE )=42.623 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.447 E(kin)=24.101 temperature=1.601 | | Etotal =33.306 grad(E)=0.131 E(BOND)=20.372 E(ANGL)=14.059 | | E(DIHE)=3.785 E(IMPR)=7.812 E(VDW )=54.262 E(ELEC)=36.533 | | E(HARM)=0.000 E(CDIH)=2.202 E(NCS )=0.000 E(NOE )=3.173 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-11047.568 E(kin)=3409.583 temperature=226.461 | | Etotal =-14457.150 grad(E)=23.424 E(BOND)=1384.675 E(ANGL)=992.142 | | E(DIHE)=2282.404 E(IMPR)=196.722 E(VDW )=1194.283 E(ELEC)=-20558.041 | | E(HARM)=0.000 E(CDIH)=5.862 E(NCS )=0.000 E(NOE )=44.803 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=170.444 E(kin)=33.517 temperature=2.226 | | Etotal =148.139 grad(E)=0.339 E(BOND)=24.520 E(ANGL)=29.954 | | E(DIHE)=15.108 E(IMPR)=11.652 E(VDW )=63.900 E(ELEC)=148.013 | | E(HARM)=0.000 E(CDIH)=1.902 E(NCS )=0.000 E(NOE )=3.445 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -12.72701 4.46414 -25.25856 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 5051 SELRPN: 779 atoms have been selected out of 5051 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 5051 SELRPN: 779 atoms have been selected out of 5051 SELRPN: 779 atoms have been selected out of 5051 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5051 atoms have been selected out of 5051 SELRPN: 5051 atoms have been selected out of 5051 SELRPN: 5051 atoms have been selected out of 5051 SELRPN: 5051 atoms have been selected out of 5051 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 5051 SELRPN: 11 atoms have been selected out of 5051 SELRPN: 11 atoms have been selected out of 5051 SELRPN: 11 atoms have been selected out of 5051 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 5051 SELRPN: 9 atoms have been selected out of 5051 SELRPN: 9 atoms have been selected out of 5051 SELRPN: 9 atoms have been selected out of 5051 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 5051 SELRPN: 6 atoms have been selected out of 5051 SELRPN: 6 atoms have been selected out of 5051 SELRPN: 6 atoms have been selected out of 5051 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 5051 SELRPN: 6 atoms have been selected out of 5051 SELRPN: 6 atoms have been selected out of 5051 SELRPN: 6 atoms have been selected out of 5051 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 5051 SELRPN: 101 atoms have been selected out of 5051 SELRPN: 101 atoms have been selected out of 5051 SELRPN: 96 atoms have been selected out of 5051 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 5051 SELRPN: 101 atoms have been selected out of 5051 SELRPN: 101 atoms have been selected out of 5051 SELRPN: 101 atoms have been selected out of 5051 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 5051 SELRPN: 101 atoms have been selected out of 5051 SELRPN: 101 atoms have been selected out of 5051 SELRPN: 101 atoms have been selected out of 5051 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 5051 SELRPN: 101 atoms have been selected out of 5051 SELRPN: 101 atoms have been selected out of 5051 SELRPN: 101 atoms have been selected out of 5051 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 5051 SELRPN: 101 atoms have been selected out of 5051 SELRPN: 101 atoms have been selected out of 5051 SELRPN: 101 atoms have been selected out of 5051 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5051 atoms have been selected out of 5051 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5051 atoms have been selected out of 5051 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5051 atoms have been selected out of 5051 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= 15153 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -12.72701 4.46414 -25.25856 velocity [A/ps] : 0.00583 0.01001 0.01735 ang. mom. [amu A/ps] :-135934.36973 -99215.95343 -2402.70652 kin. ener. [Kcal/mol] : 0.13137 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -12.72701 4.46414 -25.25856 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)=-11632.014 E(kin)=2953.880 temperature=196.193 | | Etotal =-14585.894 grad(E)=23.202 E(BOND)=1326.664 E(ANGL)=1039.674 | | E(DIHE)=2262.131 E(IMPR)=206.836 E(VDW )=1169.888 E(ELEC)=-20640.840 | | E(HARM)=0.000 E(CDIH)=8.702 E(NCS )=0.000 E(NOE )=41.051 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 632554 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 632877 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11942.554 E(kin)=3054.131 temperature=202.852 | | Etotal =-14996.686 grad(E)=22.129 E(BOND)=1295.024 E(ANGL)=913.182 | | E(DIHE)=2283.942 E(IMPR)=174.975 E(VDW )=1212.535 E(ELEC)=-20923.971 | | E(HARM)=0.000 E(CDIH)=1.935 E(NCS )=0.000 E(NOE )=45.692 | | 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)=-11800.923 E(kin)=3050.873 temperature=202.636 | | Etotal =-14851.796 grad(E)=22.459 E(BOND)=1314.226 E(ANGL)=932.322 | | E(DIHE)=2273.836 E(IMPR)=190.121 E(VDW )=1186.423 E(ELEC)=-20795.674 | | E(HARM)=0.000 E(CDIH)=4.929 E(NCS )=0.000 E(NOE )=42.022 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=109.042 E(kin)=23.364 temperature=1.552 | | Etotal =104.418 grad(E)=0.223 E(BOND)=19.470 E(ANGL)=32.172 | | E(DIHE)=6.591 E(IMPR)=8.472 E(VDW )=21.737 E(ELEC)=83.715 | | E(HARM)=0.000 E(CDIH)=1.570 E(NCS )=0.000 E(NOE )=2.641 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 633614 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 634064 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 634419 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11994.181 E(kin)=3010.605 temperature=199.961 | | Etotal =-15004.786 grad(E)=22.299 E(BOND)=1308.220 E(ANGL)=905.465 | | E(DIHE)=2286.542 E(IMPR)=163.493 E(VDW )=1375.979 E(ELEC)=-21104.203 | | E(HARM)=0.000 E(CDIH)=6.718 E(NCS )=0.000 E(NOE )=53.001 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11964.969 E(kin)=3016.802 temperature=200.373 | | Etotal =-14981.770 grad(E)=22.166 E(BOND)=1297.953 E(ANGL)=888.720 | | E(DIHE)=2285.970 E(IMPR)=181.929 E(VDW )=1287.674 E(ELEC)=-20973.470 | | E(HARM)=0.000 E(CDIH)=4.667 E(NCS )=0.000 E(NOE )=44.787 | | 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)=15.880 E(kin)=18.219 temperature=1.210 | | Etotal =24.888 grad(E)=0.149 E(BOND)=17.315 E(ANGL)=13.293 | | E(DIHE)=2.055 E(IMPR)=5.731 E(VDW )=33.520 E(ELEC)=48.470 | | E(HARM)=0.000 E(CDIH)=1.330 E(NCS )=0.000 E(NOE )=3.624 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11882.946 E(kin)=3033.837 temperature=201.504 | | Etotal =-14916.783 grad(E)=22.312 E(BOND)=1306.089 E(ANGL)=910.521 | | E(DIHE)=2279.903 E(IMPR)=186.025 E(VDW )=1237.049 E(ELEC)=-20884.572 | | E(HARM)=0.000 E(CDIH)=4.798 E(NCS )=0.000 E(NOE )=43.405 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=113.132 E(kin)=27.002 temperature=1.793 | | Etotal =99.923 grad(E)=0.240 E(BOND)=20.141 E(ANGL)=32.881 | | E(DIHE)=7.787 E(IMPR)=8.312 E(VDW )=57.974 E(ELEC)=112.168 | | E(HARM)=0.000 E(CDIH)=1.461 E(NCS )=0.000 E(NOE )=3.459 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 634556 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 634646 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 635021 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12003.382 E(kin)=3024.114 temperature=200.858 | | Etotal =-15027.496 grad(E)=22.164 E(BOND)=1268.483 E(ANGL)=905.398 | | E(DIHE)=2286.840 E(IMPR)=172.023 E(VDW )=1268.619 E(ELEC)=-20970.372 | | E(HARM)=0.000 E(CDIH)=3.916 E(NCS )=0.000 E(NOE )=37.596 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12029.324 E(kin)=3012.424 temperature=200.082 | | Etotal =-15041.748 grad(E)=22.046 E(BOND)=1289.740 E(ANGL)=893.782 | | E(DIHE)=2282.041 E(IMPR)=177.061 E(VDW )=1300.932 E(ELEC)=-21034.863 | | E(HARM)=0.000 E(CDIH)=6.085 E(NCS )=0.000 E(NOE )=43.474 | | 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 50 steps ----------------------- | E(kin)+E(total)=23.911 E(kin)=24.414 temperature=1.622 | | Etotal =31.023 grad(E)=0.139 E(BOND)=15.751 E(ANGL)=12.022 | | E(DIHE)=5.011 E(IMPR)=7.205 E(VDW )=35.835 E(ELEC)=62.218 | | E(HARM)=0.000 E(CDIH)=1.168 E(NCS )=0.000 E(NOE )=3.007 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-11931.739 E(kin)=3026.699 temperature=201.030 | | Etotal =-14958.438 grad(E)=22.224 E(BOND)=1300.639 E(ANGL)=904.941 | | E(DIHE)=2280.615 E(IMPR)=183.037 E(VDW )=1258.343 E(ELEC)=-20934.669 | | E(HARM)=0.000 E(CDIH)=5.227 E(NCS )=0.000 E(NOE )=43.428 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=116.123 E(kin)=28.048 temperature=1.863 | | Etotal =102.213 grad(E)=0.246 E(BOND)=20.311 E(ANGL)=28.831 | | E(DIHE)=7.058 E(IMPR)=9.012 E(VDW )=59.796 E(ELEC)=121.233 | | E(HARM)=0.000 E(CDIH)=1.498 E(NCS )=0.000 E(NOE )=3.315 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 635543 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 636348 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12014.218 E(kin)=3008.942 temperature=199.851 | | Etotal =-15023.160 grad(E)=22.218 E(BOND)=1315.820 E(ANGL)=893.356 | | E(DIHE)=2299.364 E(IMPR)=196.567 E(VDW )=1211.804 E(ELEC)=-20991.112 | | E(HARM)=0.000 E(CDIH)=4.187 E(NCS )=0.000 E(NOE )=46.854 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12012.046 E(kin)=3012.482 temperature=200.086 | | Etotal =-15024.528 grad(E)=22.096 E(BOND)=1288.078 E(ANGL)=894.399 | | E(DIHE)=2297.218 E(IMPR)=184.025 E(VDW )=1236.102 E(ELEC)=-20971.681 | | E(HARM)=0.000 E(CDIH)=5.783 E(NCS )=0.000 E(NOE )=41.548 | | 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)=10.853 E(kin)=20.870 temperature=1.386 | | Etotal =22.374 grad(E)=0.201 E(BOND)=16.088 E(ANGL)=13.290 | | E(DIHE)=7.447 E(IMPR)=9.209 E(VDW )=36.938 E(ELEC)=33.402 | | E(HARM)=0.000 E(CDIH)=1.683 E(NCS )=0.000 E(NOE )=2.750 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11951.815 E(kin)=3023.145 temperature=200.794 | | Etotal =-14974.961 grad(E)=22.192 E(BOND)=1297.499 E(ANGL)=902.306 | | E(DIHE)=2284.766 E(IMPR)=183.284 E(VDW )=1252.783 E(ELEC)=-20943.922 | | E(HARM)=0.000 E(CDIH)=5.366 E(NCS )=0.000 E(NOE )=42.958 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=106.547 E(kin)=27.144 temperature=1.803 | | Etotal =93.700 grad(E)=0.242 E(BOND)=20.092 E(ANGL)=26.237 | | E(DIHE)=10.144 E(IMPR)=9.072 E(VDW )=55.817 E(ELEC)=107.512 | | E(HARM)=0.000 E(CDIH)=1.565 E(NCS )=0.000 E(NOE )=3.286 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -12.72701 4.46414 -25.25856 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 5051 SELRPN: 779 atoms have been selected out of 5051 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 5051 SELRPN: 779 atoms have been selected out of 5051 SELRPN: 779 atoms have been selected out of 5051 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5051 atoms have been selected out of 5051 SELRPN: 5051 atoms have been selected out of 5051 SELRPN: 5051 atoms have been selected out of 5051 SELRPN: 5051 atoms have been selected out of 5051 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 5051 SELRPN: 11 atoms have been selected out of 5051 SELRPN: 11 atoms have been selected out of 5051 SELRPN: 11 atoms have been selected out of 5051 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 5051 SELRPN: 9 atoms have been selected out of 5051 SELRPN: 9 atoms have been selected out of 5051 SELRPN: 9 atoms have been selected out of 5051 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 5051 SELRPN: 6 atoms have been selected out of 5051 SELRPN: 6 atoms have been selected out of 5051 SELRPN: 6 atoms have been selected out of 5051 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 5051 SELRPN: 6 atoms have been selected out of 5051 SELRPN: 6 atoms have been selected out of 5051 SELRPN: 6 atoms have been selected out of 5051 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 5051 SELRPN: 101 atoms have been selected out of 5051 SELRPN: 101 atoms have been selected out of 5051 SELRPN: 96 atoms have been selected out of 5051 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 5051 SELRPN: 101 atoms have been selected out of 5051 SELRPN: 101 atoms have been selected out of 5051 SELRPN: 101 atoms have been selected out of 5051 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 5051 SELRPN: 101 atoms have been selected out of 5051 SELRPN: 101 atoms have been selected out of 5051 SELRPN: 101 atoms have been selected out of 5051 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 5051 SELRPN: 101 atoms have been selected out of 5051 SELRPN: 101 atoms have been selected out of 5051 SELRPN: 101 atoms have been selected out of 5051 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 5051 SELRPN: 101 atoms have been selected out of 5051 SELRPN: 101 atoms have been selected out of 5051 SELRPN: 101 atoms have been selected out of 5051 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5051 atoms have been selected out of 5051 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5051 atoms have been selected out of 5051 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5051 atoms have been selected out of 5051 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= 15153 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -12.72701 4.46414 -25.25856 velocity [A/ps] : -0.00582 0.00777 0.01746 ang. mom. [amu A/ps] : -24039.40404-106094.17333 -51920.35563 kin. ener. [Kcal/mol] : 0.12048 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -12.72701 4.46414 -25.25856 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)=-12368.357 E(kin)=2634.009 temperature=174.948 | | Etotal =-15002.366 grad(E)=22.277 E(BOND)=1298.753 E(ANGL)=923.130 | | E(DIHE)=2299.364 E(IMPR)=204.654 E(VDW )=1211.804 E(ELEC)=-20991.112 | | E(HARM)=0.000 E(CDIH)=4.187 E(NCS )=0.000 E(NOE )=46.854 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 636832 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 636816 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12777.014 E(kin)=2713.975 temperature=180.259 | | Etotal =-15490.989 grad(E)=20.656 E(BOND)=1197.911 E(ANGL)=819.778 | | E(DIHE)=2283.452 E(IMPR)=164.183 E(VDW )=1300.723 E(ELEC)=-21305.680 | | E(HARM)=0.000 E(CDIH)=7.812 E(NCS )=0.000 E(NOE )=40.832 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12612.060 E(kin)=2685.835 temperature=178.390 | | Etotal =-15297.894 grad(E)=21.424 E(BOND)=1222.532 E(ANGL)=856.158 | | E(DIHE)=2292.692 E(IMPR)=178.581 E(VDW )=1228.465 E(ELEC)=-21125.961 | | E(HARM)=0.000 E(CDIH)=5.937 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 50 steps ----------------------- | E(kin)+E(total)=122.791 E(kin)=29.738 temperature=1.975 | | Etotal =108.651 grad(E)=0.305 E(BOND)=24.976 E(ANGL)=20.527 | | E(DIHE)=6.334 E(IMPR)=11.171 E(VDW )=47.659 E(ELEC)=107.584 | | E(HARM)=0.000 E(CDIH)=2.239 E(NCS )=0.000 E(NOE )=3.321 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 637237 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 637986 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 638632 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12882.328 E(kin)=2628.167 temperature=174.560 | | Etotal =-15510.496 grad(E)=20.811 E(BOND)=1237.241 E(ANGL)=803.808 | | E(DIHE)=2290.535 E(IMPR)=164.786 E(VDW )=1429.010 E(ELEC)=-21488.187 | | E(HARM)=0.000 E(CDIH)=5.599 E(NCS )=0.000 E(NOE )=46.713 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12854.057 E(kin)=2645.917 temperature=175.739 | | Etotal =-15499.974 grad(E)=20.997 E(BOND)=1203.548 E(ANGL)=826.487 | | E(DIHE)=2287.732 E(IMPR)=166.838 E(VDW )=1402.522 E(ELEC)=-21435.431 | | E(HARM)=0.000 E(CDIH)=5.293 E(NCS )=0.000 E(NOE )=43.037 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.138 E(kin)=25.339 temperature=1.683 | | Etotal =26.969 grad(E)=0.268 E(BOND)=20.228 E(ANGL)=15.553 | | E(DIHE)=6.452 E(IMPR)=8.887 E(VDW )=54.500 E(ELEC)=69.385 | | E(HARM)=0.000 E(CDIH)=1.408 E(NCS )=0.000 E(NOE )=3.100 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12733.059 E(kin)=2665.876 temperature=177.065 | | Etotal =-15398.934 grad(E)=21.210 E(BOND)=1213.040 E(ANGL)=841.322 | | E(DIHE)=2290.212 E(IMPR)=172.710 E(VDW )=1315.494 E(ELEC)=-21280.696 | | E(HARM)=0.000 E(CDIH)=5.615 E(NCS )=0.000 E(NOE )=43.369 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=149.985 E(kin)=34.082 temperature=2.264 | | Etotal =128.356 grad(E)=0.358 E(BOND)=24.629 E(ANGL)=23.489 | | E(DIHE)=6.857 E(IMPR)=11.677 E(VDW )=100.969 E(ELEC)=179.269 | | E(HARM)=0.000 E(CDIH)=1.898 E(NCS )=0.000 E(NOE )=3.230 | | 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 639315 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 639908 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12919.028 E(kin)=2627.404 temperature=174.509 | | Etotal =-15546.432 grad(E)=20.837 E(BOND)=1178.194 E(ANGL)=807.245 | | E(DIHE)=2294.196 E(IMPR)=167.518 E(VDW )=1346.504 E(ELEC)=-21391.100 | | E(HARM)=0.000 E(CDIH)=2.614 E(NCS )=0.000 E(NOE )=48.397 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12911.221 E(kin)=2639.464 temperature=175.310 | | Etotal =-15550.685 grad(E)=20.854 E(BOND)=1199.203 E(ANGL)=803.931 | | E(DIHE)=2293.263 E(IMPR)=166.419 E(VDW )=1366.740 E(ELEC)=-21429.487 | | E(HARM)=0.000 E(CDIH)=3.881 E(NCS )=0.000 E(NOE )=45.365 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.384 E(kin)=21.663 temperature=1.439 | | Etotal =24.389 grad(E)=0.307 E(BOND)=19.677 E(ANGL)=20.294 | | E(DIHE)=4.175 E(IMPR)=6.818 E(VDW )=38.509 E(ELEC)=36.836 | | E(HARM)=0.000 E(CDIH)=1.507 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12792.446 E(kin)=2657.072 temperature=176.480 | | Etotal =-15449.518 grad(E)=21.092 E(BOND)=1208.428 E(ANGL)=828.859 | | E(DIHE)=2291.229 E(IMPR)=170.613 E(VDW )=1332.576 E(ELEC)=-21330.293 | | E(HARM)=0.000 E(CDIH)=5.037 E(NCS )=0.000 E(NOE )=44.035 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=148.760 E(kin)=32.952 temperature=2.189 | | Etotal =127.668 grad(E)=0.381 E(BOND)=24.000 E(ANGL)=28.562 | | E(DIHE)=6.263 E(IMPR)=10.733 E(VDW )=88.738 E(ELEC)=163.698 | | E(HARM)=0.000 E(CDIH)=1.956 E(NCS )=0.000 E(NOE )=3.622 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 640520 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 641160 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 641725 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12934.624 E(kin)=2614.770 temperature=173.670 | | Etotal =-15549.394 grad(E)=21.116 E(BOND)=1213.319 E(ANGL)=851.750 | | E(DIHE)=2279.036 E(IMPR)=173.204 E(VDW )=1360.680 E(ELEC)=-21467.824 | | E(HARM)=0.000 E(CDIH)=4.964 E(NCS )=0.000 E(NOE )=35.477 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12929.350 E(kin)=2637.280 temperature=175.165 | | Etotal =-15566.630 grad(E)=20.786 E(BOND)=1198.230 E(ANGL)=821.436 | | E(DIHE)=2286.085 E(IMPR)=168.256 E(VDW )=1306.069 E(ELEC)=-21392.699 | | E(HARM)=0.000 E(CDIH)=5.319 E(NCS )=0.000 E(NOE )=40.675 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.852 E(kin)=19.544 temperature=1.298 | | Etotal =25.527 grad(E)=0.278 E(BOND)=18.669 E(ANGL)=20.727 | | E(DIHE)=4.519 E(IMPR)=7.471 E(VDW )=31.114 E(ELEC)=37.829 | | E(HARM)=0.000 E(CDIH)=1.836 E(NCS )=0.000 E(NOE )=4.244 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12826.672 E(kin)=2652.124 temperature=176.151 | | Etotal =-15478.796 grad(E)=21.015 E(BOND)=1205.878 E(ANGL)=827.003 | | E(DIHE)=2289.943 E(IMPR)=170.023 E(VDW )=1325.949 E(ELEC)=-21345.895 | | E(HARM)=0.000 E(CDIH)=5.108 E(NCS )=0.000 E(NOE )=43.195 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=142.065 E(kin)=31.357 temperature=2.083 | | Etotal =122.307 grad(E)=0.382 E(BOND)=23.208 E(ANGL)=27.011 | | E(DIHE)=6.284 E(IMPR)=10.069 E(VDW )=79.243 E(ELEC)=145.553 | | E(HARM)=0.000 E(CDIH)=1.931 E(NCS )=0.000 E(NOE )=4.057 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -12.72701 4.46414 -25.25856 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 5051 SELRPN: 779 atoms have been selected out of 5051 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 5051 SELRPN: 779 atoms have been selected out of 5051 SELRPN: 779 atoms have been selected out of 5051 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5051 atoms have been selected out of 5051 SELRPN: 5051 atoms have been selected out of 5051 SELRPN: 5051 atoms have been selected out of 5051 SELRPN: 5051 atoms have been selected out of 5051 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 5051 SELRPN: 11 atoms have been selected out of 5051 SELRPN: 11 atoms have been selected out of 5051 SELRPN: 11 atoms have been selected out of 5051 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 5051 SELRPN: 9 atoms have been selected out of 5051 SELRPN: 9 atoms have been selected out of 5051 SELRPN: 9 atoms have been selected out of 5051 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 5051 SELRPN: 6 atoms have been selected out of 5051 SELRPN: 6 atoms have been selected out of 5051 SELRPN: 6 atoms have been selected out of 5051 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 5051 SELRPN: 6 atoms have been selected out of 5051 SELRPN: 6 atoms have been selected out of 5051 SELRPN: 6 atoms have been selected out of 5051 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 5051 SELRPN: 101 atoms have been selected out of 5051 SELRPN: 101 atoms have been selected out of 5051 SELRPN: 96 atoms have been selected out of 5051 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 5051 SELRPN: 101 atoms have been selected out of 5051 SELRPN: 101 atoms have been selected out of 5051 SELRPN: 101 atoms have been selected out of 5051 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 5051 SELRPN: 101 atoms have been selected out of 5051 SELRPN: 101 atoms have been selected out of 5051 SELRPN: 101 atoms have been selected out of 5051 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 5051 SELRPN: 101 atoms have been selected out of 5051 SELRPN: 101 atoms have been selected out of 5051 SELRPN: 101 atoms have been selected out of 5051 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 5051 SELRPN: 101 atoms have been selected out of 5051 SELRPN: 101 atoms have been selected out of 5051 SELRPN: 101 atoms have been selected out of 5051 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5051 atoms have been selected out of 5051 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5051 atoms have been selected out of 5051 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5051 atoms have been selected out of 5051 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= 15153 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -12.72701 4.46414 -25.25856 velocity [A/ps] : -0.00132 0.00630 0.00229 ang. mom. [amu A/ps] : 11479.42264 54443.69995 48373.84817 kin. ener. [Kcal/mol] : 0.01408 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -12.72701 4.46414 -25.25856 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)=-13228.370 E(kin)=2293.969 temperature=152.363 | | Etotal =-15522.339 grad(E)=21.242 E(BOND)=1203.986 E(ANGL)=880.729 | | E(DIHE)=2279.036 E(IMPR)=180.612 E(VDW )=1360.680 E(ELEC)=-21467.824 | | E(HARM)=0.000 E(CDIH)=4.964 E(NCS )=0.000 E(NOE )=35.477 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 642045 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 642161 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13688.800 E(kin)=2281.652 temperature=151.545 | | Etotal =-15970.452 grad(E)=19.522 E(BOND)=1137.345 E(ANGL)=728.855 | | E(DIHE)=2298.749 E(IMPR)=152.440 E(VDW )=1319.264 E(ELEC)=-21650.561 | | E(HARM)=0.000 E(CDIH)=1.406 E(NCS )=0.000 E(NOE )=42.049 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13519.362 E(kin)=2313.983 temperature=153.692 | | Etotal =-15833.345 grad(E)=19.904 E(BOND)=1142.612 E(ANGL)=769.091 | | E(DIHE)=2286.506 E(IMPR)=160.238 E(VDW )=1284.679 E(ELEC)=-21521.426 | | E(HARM)=0.000 E(CDIH)=5.428 E(NCS )=0.000 E(NOE )=39.527 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=139.890 E(kin)=32.183 temperature=2.138 | | Etotal =117.447 grad(E)=0.403 E(BOND)=33.012 E(ANGL)=32.719 | | E(DIHE)=6.637 E(IMPR)=6.391 E(VDW )=36.170 E(ELEC)=65.690 | | E(HARM)=0.000 E(CDIH)=2.541 E(NCS )=0.000 E(NOE )=2.013 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 642469 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 642725 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13783.235 E(kin)=2257.410 temperature=149.935 | | Etotal =-16040.645 grad(E)=19.253 E(BOND)=1143.099 E(ANGL)=745.891 | | E(DIHE)=2284.085 E(IMPR)=147.411 E(VDW )=1451.707 E(ELEC)=-21860.202 | | E(HARM)=0.000 E(CDIH)=4.183 E(NCS )=0.000 E(NOE )=43.181 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-13738.738 E(kin)=2268.950 temperature=150.701 | | Etotal =-16007.687 grad(E)=19.476 E(BOND)=1125.148 E(ANGL)=735.638 | | E(DIHE)=2285.264 E(IMPR)=153.894 E(VDW )=1393.005 E(ELEC)=-21745.765 | | E(HARM)=0.000 E(CDIH)=4.300 E(NCS )=0.000 E(NOE )=40.829 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.324 E(kin)=17.128 temperature=1.138 | | Etotal =29.846 grad(E)=0.257 E(BOND)=23.720 E(ANGL)=15.582 | | E(DIHE)=7.376 E(IMPR)=3.744 E(VDW )=51.393 E(ELEC)=67.133 | | E(HARM)=0.000 E(CDIH)=1.589 E(NCS )=0.000 E(NOE )=3.064 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13629.050 E(kin)=2291.466 temperature=152.197 | | Etotal =-15920.516 grad(E)=19.690 E(BOND)=1133.880 E(ANGL)=752.365 | | E(DIHE)=2285.885 E(IMPR)=157.066 E(VDW )=1338.842 E(ELEC)=-21633.596 | | E(HARM)=0.000 E(CDIH)=4.864 E(NCS )=0.000 E(NOE )=40.178 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=148.784 E(kin)=34.228 temperature=2.273 | | Etotal =122.234 grad(E)=0.400 E(BOND)=30.041 E(ANGL)=30.601 | | E(DIHE)=7.043 E(IMPR)=6.123 E(VDW )=70.060 E(ELEC)=130.357 | | E(HARM)=0.000 E(CDIH)=2.193 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 | ------------------------------------------------------------------------------- NBONDS: found 643261 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 643552 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 644022 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13810.278 E(kin)=2278.923 temperature=151.364 | | Etotal =-16089.201 grad(E)=19.002 E(BOND)=1132.136 E(ANGL)=744.159 | | E(DIHE)=2304.043 E(IMPR)=145.001 E(VDW )=1543.115 E(ELEC)=-22004.853 | | E(HARM)=0.000 E(CDIH)=5.573 E(NCS )=0.000 E(NOE )=41.623 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13798.663 E(kin)=2262.175 temperature=150.251 | | Etotal =-16060.838 grad(E)=19.372 E(BOND)=1120.598 E(ANGL)=732.747 | | E(DIHE)=2291.728 E(IMPR)=151.830 E(VDW )=1508.600 E(ELEC)=-21916.305 | | E(HARM)=0.000 E(CDIH)=5.796 E(NCS )=0.000 E(NOE )=44.168 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.059 E(kin)=14.478 temperature=0.962 | | Etotal =15.203 grad(E)=0.188 E(BOND)=23.825 E(ANGL)=10.302 | | E(DIHE)=6.330 E(IMPR)=4.328 E(VDW )=31.919 E(ELEC)=49.612 | | E(HARM)=0.000 E(CDIH)=1.353 E(NCS )=0.000 E(NOE )=2.563 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13685.587 E(kin)=2281.702 temperature=151.548 | | Etotal =-15967.290 grad(E)=19.584 E(BOND)=1129.453 E(ANGL)=745.825 | | E(DIHE)=2287.832 E(IMPR)=155.321 E(VDW )=1395.428 E(ELEC)=-21727.832 | | E(HARM)=0.000 E(CDIH)=5.175 E(NCS )=0.000 E(NOE )=41.508 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=145.490 E(kin)=32.273 temperature=2.144 | | Etotal =120.056 grad(E)=0.375 E(BOND)=28.811 E(ANGL)=27.298 | | E(DIHE)=7.350 E(IMPR)=6.110 E(VDW )=100.079 E(ELEC)=172.945 | | E(HARM)=0.000 E(CDIH)=2.002 E(NCS )=0.000 E(NOE )=3.239 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 644722 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 645285 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13821.754 E(kin)=2275.325 temperature=151.125 | | Etotal =-16097.079 grad(E)=18.889 E(BOND)=1135.733 E(ANGL)=714.189 | | E(DIHE)=2298.397 E(IMPR)=162.009 E(VDW )=1388.199 E(ELEC)=-21843.513 | | E(HARM)=0.000 E(CDIH)=3.615 E(NCS )=0.000 E(NOE )=44.291 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13814.997 E(kin)=2259.490 temperature=150.073 | | Etotal =-16074.486 grad(E)=19.319 E(BOND)=1113.826 E(ANGL)=731.844 | | E(DIHE)=2299.859 E(IMPR)=151.446 E(VDW )=1453.862 E(ELEC)=-21872.668 | | E(HARM)=0.000 E(CDIH)=5.744 E(NCS )=0.000 E(NOE )=41.602 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.232 E(kin)=17.586 temperature=1.168 | | Etotal =19.183 grad(E)=0.220 E(BOND)=26.818 E(ANGL)=14.049 | | E(DIHE)=3.723 E(IMPR)=5.799 E(VDW )=54.704 E(ELEC)=61.450 | | E(HARM)=0.000 E(CDIH)=0.944 E(NCS )=0.000 E(NOE )=3.530 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13717.940 E(kin)=2276.149 temperature=151.179 | | Etotal =-15994.089 grad(E)=19.518 E(BOND)=1125.546 E(ANGL)=742.330 | | E(DIHE)=2290.839 E(IMPR)=154.352 E(VDW )=1410.037 E(ELEC)=-21764.041 | | E(HARM)=0.000 E(CDIH)=5.317 E(NCS )=0.000 E(NOE )=41.531 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=137.974 E(kin)=30.838 temperature=2.048 | | Etotal =114.266 grad(E)=0.362 E(BOND)=29.123 E(ANGL)=25.395 | | E(DIHE)=8.432 E(IMPR)=6.263 E(VDW )=94.341 E(ELEC)=165.257 | | E(HARM)=0.000 E(CDIH)=1.814 E(NCS )=0.000 E(NOE )=3.314 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -12.72701 4.46414 -25.25856 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 5051 SELRPN: 779 atoms have been selected out of 5051 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 5051 SELRPN: 779 atoms have been selected out of 5051 SELRPN: 779 atoms have been selected out of 5051 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5051 atoms have been selected out of 5051 SELRPN: 5051 atoms have been selected out of 5051 SELRPN: 5051 atoms have been selected out of 5051 SELRPN: 5051 atoms have been selected out of 5051 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 5051 SELRPN: 11 atoms have been selected out of 5051 SELRPN: 11 atoms have been selected out of 5051 SELRPN: 11 atoms have been selected out of 5051 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 5051 SELRPN: 9 atoms have been selected out of 5051 SELRPN: 9 atoms have been selected out of 5051 SELRPN: 9 atoms have been selected out of 5051 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 5051 SELRPN: 6 atoms have been selected out of 5051 SELRPN: 6 atoms have been selected out of 5051 SELRPN: 6 atoms have been selected out of 5051 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 5051 SELRPN: 6 atoms have been selected out of 5051 SELRPN: 6 atoms have been selected out of 5051 SELRPN: 6 atoms have been selected out of 5051 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 5051 SELRPN: 101 atoms have been selected out of 5051 SELRPN: 101 atoms have been selected out of 5051 SELRPN: 96 atoms have been selected out of 5051 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 5051 SELRPN: 101 atoms have been selected out of 5051 SELRPN: 101 atoms have been selected out of 5051 SELRPN: 101 atoms have been selected out of 5051 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 5051 SELRPN: 101 atoms have been selected out of 5051 SELRPN: 101 atoms have been selected out of 5051 SELRPN: 101 atoms have been selected out of 5051 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 5051 SELRPN: 101 atoms have been selected out of 5051 SELRPN: 101 atoms have been selected out of 5051 SELRPN: 101 atoms have been selected out of 5051 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 5051 SELRPN: 101 atoms have been selected out of 5051 SELRPN: 101 atoms have been selected out of 5051 SELRPN: 101 atoms have been selected out of 5051 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5051 atoms have been selected out of 5051 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5051 atoms have been selected out of 5051 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5051 atoms have been selected out of 5051 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= 15153 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -12.72701 4.46414 -25.25856 velocity [A/ps] : 0.00658 -0.01440 0.00475 ang. mom. [amu A/ps] : 16766.72766 100875.31155 -2465.97857 kin. ener. [Kcal/mol] : 0.08246 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -12.72701 4.46414 -25.25856 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)=-14178.174 E(kin)=1889.563 temperature=125.503 | | Etotal =-16067.737 grad(E)=19.053 E(BOND)=1135.733 E(ANGL)=739.102 | | E(DIHE)=2298.397 E(IMPR)=166.438 E(VDW )=1388.199 E(ELEC)=-21843.513 | | E(HARM)=0.000 E(CDIH)=3.615 E(NCS )=0.000 E(NOE )=44.291 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 645307 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 645495 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14555.215 E(kin)=1895.963 temperature=125.928 | | Etotal =-16451.179 grad(E)=17.756 E(BOND)=1089.524 E(ANGL)=640.883 | | E(DIHE)=2288.330 E(IMPR)=141.646 E(VDW )=1494.137 E(ELEC)=-22151.539 | | E(HARM)=0.000 E(CDIH)=4.282 E(NCS )=0.000 E(NOE )=41.557 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14408.137 E(kin)=1928.157 temperature=128.066 | | Etotal =-16336.293 grad(E)=18.005 E(BOND)=1052.509 E(ANGL)=663.789 | | E(DIHE)=2294.392 E(IMPR)=142.370 E(VDW )=1407.065 E(ELEC)=-21941.398 | | E(HARM)=0.000 E(CDIH)=4.419 E(NCS )=0.000 E(NOE )=40.560 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=117.346 E(kin)=26.307 temperature=1.747 | | Etotal =101.987 grad(E)=0.376 E(BOND)=29.042 E(ANGL)=22.319 | | E(DIHE)=5.278 E(IMPR)=10.643 E(VDW )=44.690 E(ELEC)=106.063 | | E(HARM)=0.000 E(CDIH)=0.933 E(NCS )=0.000 E(NOE )=2.842 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 646012 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 646403 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14660.508 E(kin)=1897.855 temperature=126.053 | | Etotal =-16558.363 grad(E)=17.291 E(BOND)=1089.403 E(ANGL)=610.394 | | E(DIHE)=2283.053 E(IMPR)=139.645 E(VDW )=1574.378 E(ELEC)=-22299.702 | | E(HARM)=0.000 E(CDIH)=3.536 E(NCS )=0.000 E(NOE )=40.930 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-14620.345 E(kin)=1894.466 temperature=125.828 | | Etotal =-16514.811 grad(E)=17.533 E(BOND)=1046.782 E(ANGL)=634.072 | | E(DIHE)=2277.506 E(IMPR)=136.969 E(VDW )=1545.048 E(ELEC)=-22203.100 | | E(HARM)=0.000 E(CDIH)=4.910 E(NCS )=0.000 E(NOE )=43.003 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.272 E(kin)=15.533 temperature=1.032 | | Etotal =24.443 grad(E)=0.224 E(BOND)=25.596 E(ANGL)=14.312 | | E(DIHE)=3.795 E(IMPR)=3.677 E(VDW )=23.240 E(ELEC)=46.413 | | E(HARM)=0.000 E(CDIH)=1.332 E(NCS )=0.000 E(NOE )=4.652 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14514.241 E(kin)=1911.311 temperature=126.947 | | Etotal =-16425.552 grad(E)=17.769 E(BOND)=1049.645 E(ANGL)=648.931 | | E(DIHE)=2285.949 E(IMPR)=139.669 E(VDW )=1476.057 E(ELEC)=-22072.249 | | E(HARM)=0.000 E(CDIH)=4.665 E(NCS )=0.000 E(NOE )=41.781 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=135.877 E(kin)=27.394 temperature=1.819 | | Etotal =116.045 grad(E)=0.389 E(BOND)=27.523 E(ANGL)=23.922 | | E(DIHE)=9.613 E(IMPR)=8.408 E(VDW )=77.643 E(ELEC)=154.349 | | E(HARM)=0.000 E(CDIH)=1.176 E(NCS )=0.000 E(NOE )=4.044 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 646924 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 647483 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14692.798 E(kin)=1882.147 temperature=125.010 | | Etotal =-16574.945 grad(E)=17.368 E(BOND)=1069.587 E(ANGL)=614.156 | | E(DIHE)=2276.773 E(IMPR)=134.201 E(VDW )=1578.449 E(ELEC)=-22295.916 | | E(HARM)=0.000 E(CDIH)=4.180 E(NCS )=0.000 E(NOE )=43.625 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14692.188 E(kin)=1885.767 temperature=125.251 | | Etotal =-16577.956 grad(E)=17.369 E(BOND)=1043.438 E(ANGL)=621.126 | | E(DIHE)=2275.516 E(IMPR)=138.146 E(VDW )=1566.368 E(ELEC)=-22268.618 | | E(HARM)=0.000 E(CDIH)=4.316 E(NCS )=0.000 E(NOE )=41.754 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.427 E(kin)=14.381 temperature=0.955 | | Etotal =12.936 grad(E)=0.165 E(BOND)=26.380 E(ANGL)=12.637 | | E(DIHE)=5.856 E(IMPR)=4.445 E(VDW )=11.618 E(ELEC)=26.288 | | E(HARM)=0.000 E(CDIH)=1.254 E(NCS )=0.000 E(NOE )=2.999 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14573.557 E(kin)=1902.797 temperature=126.382 | | Etotal =-16476.353 grad(E)=17.636 E(BOND)=1047.576 E(ANGL)=639.662 | | E(DIHE)=2282.471 E(IMPR)=139.162 E(VDW )=1506.160 E(ELEC)=-22137.706 | | E(HARM)=0.000 E(CDIH)=4.548 E(NCS )=0.000 E(NOE )=41.772 | | 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 150 steps ----------------------- | E(kin)+E(total)=139.217 E(kin)=26.725 temperature=1.775 | | Etotal =119.143 grad(E)=0.381 E(BOND)=27.304 E(ANGL)=24.628 | | E(DIHE)=9.860 E(IMPR)=7.364 E(VDW )=76.658 E(ELEC)=157.105 | | E(HARM)=0.000 E(CDIH)=1.214 E(NCS )=0.000 E(NOE )=3.728 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 647577 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 647681 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14683.103 E(kin)=1886.360 temperature=125.290 | | Etotal =-16569.463 grad(E)=17.255 E(BOND)=1039.168 E(ANGL)=628.148 | | E(DIHE)=2280.437 E(IMPR)=134.021 E(VDW )=1493.842 E(ELEC)=-22191.261 | | E(HARM)=0.000 E(CDIH)=5.476 E(NCS )=0.000 E(NOE )=40.707 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14687.878 E(kin)=1880.816 temperature=124.922 | | Etotal =-16568.694 grad(E)=17.375 E(BOND)=1038.792 E(ANGL)=631.269 | | E(DIHE)=2275.488 E(IMPR)=133.662 E(VDW )=1526.087 E(ELEC)=-22218.351 | | E(HARM)=0.000 E(CDIH)=3.874 E(NCS )=0.000 E(NOE )=40.485 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.419 E(kin)=10.097 temperature=0.671 | | Etotal =10.821 grad(E)=0.107 E(BOND)=27.492 E(ANGL)=14.159 | | E(DIHE)=4.188 E(IMPR)=4.953 E(VDW )=28.958 E(ELEC)=34.862 | | E(HARM)=0.000 E(CDIH)=1.471 E(NCS )=0.000 E(NOE )=1.867 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14602.137 E(kin)=1897.301 temperature=126.017 | | Etotal =-16499.438 grad(E)=17.571 E(BOND)=1045.380 E(ANGL)=637.564 | | E(DIHE)=2280.726 E(IMPR)=137.787 E(VDW )=1511.142 E(ELEC)=-22157.867 | | E(HARM)=0.000 E(CDIH)=4.380 E(NCS )=0.000 E(NOE )=41.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=130.360 E(kin)=25.529 temperature=1.696 | | Etotal =110.789 grad(E)=0.353 E(BOND)=27.615 E(ANGL)=22.765 | | E(DIHE)=9.298 E(IMPR)=7.244 E(VDW )=68.494 E(ELEC)=141.544 | | E(HARM)=0.000 E(CDIH)=1.316 E(NCS )=0.000 E(NOE )=3.407 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -12.72701 4.46414 -25.25856 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 5051 SELRPN: 779 atoms have been selected out of 5051 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 5051 SELRPN: 779 atoms have been selected out of 5051 SELRPN: 779 atoms have been selected out of 5051 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5051 atoms have been selected out of 5051 SELRPN: 5051 atoms have been selected out of 5051 SELRPN: 5051 atoms have been selected out of 5051 SELRPN: 5051 atoms have been selected out of 5051 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 5051 SELRPN: 11 atoms have been selected out of 5051 SELRPN: 11 atoms have been selected out of 5051 SELRPN: 11 atoms have been selected out of 5051 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 5051 SELRPN: 9 atoms have been selected out of 5051 SELRPN: 9 atoms have been selected out of 5051 SELRPN: 9 atoms have been selected out of 5051 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 5051 SELRPN: 6 atoms have been selected out of 5051 SELRPN: 6 atoms have been selected out of 5051 SELRPN: 6 atoms have been selected out of 5051 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 5051 SELRPN: 6 atoms have been selected out of 5051 SELRPN: 6 atoms have been selected out of 5051 SELRPN: 6 atoms have been selected out of 5051 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 5051 SELRPN: 101 atoms have been selected out of 5051 SELRPN: 101 atoms have been selected out of 5051 SELRPN: 96 atoms have been selected out of 5051 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 5051 SELRPN: 101 atoms have been selected out of 5051 SELRPN: 101 atoms have been selected out of 5051 SELRPN: 101 atoms have been selected out of 5051 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 5051 SELRPN: 101 atoms have been selected out of 5051 SELRPN: 101 atoms have been selected out of 5051 SELRPN: 101 atoms have been selected out of 5051 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 5051 SELRPN: 101 atoms have been selected out of 5051 SELRPN: 101 atoms have been selected out of 5051 SELRPN: 101 atoms have been selected out of 5051 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 5051 SELRPN: 101 atoms have been selected out of 5051 SELRPN: 101 atoms have been selected out of 5051 SELRPN: 101 atoms have been selected out of 5051 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5051 atoms have been selected out of 5051 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5051 atoms have been selected out of 5051 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5051 atoms have been selected out of 5051 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= 15153 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -12.72701 4.46414 -25.25856 velocity [A/ps] : -0.02637 0.00495 -0.01423 ang. mom. [amu A/ps] : -83835.20529 -3881.09450 -7501.01927 kin. ener. [Kcal/mol] : 0.27849 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -12.72701 4.46414 -25.25856 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)=-15074.844 E(kin)=1473.324 temperature=97.857 | | Etotal =-16548.168 grad(E)=17.358 E(BOND)=1039.168 E(ANGL)=649.443 | | E(DIHE)=2280.437 E(IMPR)=134.021 E(VDW )=1493.842 E(ELEC)=-22191.261 | | E(HARM)=0.000 E(CDIH)=5.476 E(NCS )=0.000 E(NOE )=40.707 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 647819 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15452.831 E(kin)=1534.912 temperature=101.947 | | Etotal =-16987.743 grad(E)=15.505 E(BOND)=978.843 E(ANGL)=548.556 | | E(DIHE)=2272.929 E(IMPR)=125.501 E(VDW )=1511.381 E(ELEC)=-22470.345 | | E(HARM)=0.000 E(CDIH)=3.764 E(NCS )=0.000 E(NOE )=41.628 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15295.100 E(kin)=1552.425 temperature=103.110 | | Etotal =-16847.525 grad(E)=16.086 E(BOND)=967.126 E(ANGL)=575.275 | | E(DIHE)=2276.958 E(IMPR)=124.608 E(VDW )=1471.109 E(ELEC)=-22306.899 | | E(HARM)=0.000 E(CDIH)=4.107 E(NCS )=0.000 E(NOE )=40.190 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=119.011 E(kin)=23.187 temperature=1.540 | | Etotal =106.047 grad(E)=0.363 E(BOND)=32.106 E(ANGL)=26.103 | | E(DIHE)=4.260 E(IMPR)=7.054 E(VDW )=15.766 E(ELEC)=86.026 | | E(HARM)=0.000 E(CDIH)=1.206 E(NCS )=0.000 E(NOE )=2.977 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 648225 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 648748 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15519.400 E(kin)=1506.552 temperature=100.064 | | Etotal =-17025.952 grad(E)=15.244 E(BOND)=996.039 E(ANGL)=536.687 | | E(DIHE)=2271.135 E(IMPR)=124.892 E(VDW )=1591.865 E(ELEC)=-22591.702 | | E(HARM)=0.000 E(CDIH)=3.978 E(NCS )=0.000 E(NOE )=41.154 | | 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)=-15479.902 E(kin)=1512.838 temperature=100.481 | | Etotal =-16992.741 grad(E)=15.606 E(BOND)=952.016 E(ANGL)=545.431 | | E(DIHE)=2275.753 E(IMPR)=121.386 E(VDW )=1540.508 E(ELEC)=-22470.571 | | E(HARM)=0.000 E(CDIH)=3.893 E(NCS )=0.000 E(NOE )=38.842 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.744 E(kin)=18.231 temperature=1.211 | | Etotal =27.170 grad(E)=0.273 E(BOND)=25.795 E(ANGL)=16.325 | | E(DIHE)=3.529 E(IMPR)=4.397 E(VDW )=16.243 E(ELEC)=41.620 | | E(HARM)=0.000 E(CDIH)=1.049 E(NCS )=0.000 E(NOE )=2.558 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-15387.501 E(kin)=1532.632 temperature=101.796 | | Etotal =-16920.133 grad(E)=15.846 E(BOND)=959.571 E(ANGL)=560.353 | | E(DIHE)=2276.355 E(IMPR)=122.997 E(VDW )=1505.809 E(ELEC)=-22388.735 | | E(HARM)=0.000 E(CDIH)=4.000 E(NCS )=0.000 E(NOE )=39.516 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=125.680 E(kin)=28.754 temperature=1.910 | | Etotal =106.132 grad(E)=0.401 E(BOND)=30.086 E(ANGL)=26.393 | | E(DIHE)=3.958 E(IMPR)=6.094 E(VDW )=38.213 E(ELEC)=106.130 | | E(HARM)=0.000 E(CDIH)=1.136 E(NCS )=0.000 E(NOE )=2.856 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 649198 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 649750 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15541.538 E(kin)=1502.057 temperature=99.765 | | Etotal =-17043.595 grad(E)=15.530 E(BOND)=987.296 E(ANGL)=547.411 | | E(DIHE)=2267.749 E(IMPR)=120.666 E(VDW )=1612.942 E(ELEC)=-22623.862 | | E(HARM)=0.000 E(CDIH)=4.231 E(NCS )=0.000 E(NOE )=39.972 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15528.804 E(kin)=1508.679 temperature=100.205 | | Etotal =-17037.482 grad(E)=15.487 E(BOND)=948.034 E(ANGL)=541.997 | | E(DIHE)=2270.219 E(IMPR)=118.827 E(VDW )=1598.415 E(ELEC)=-22562.757 | | E(HARM)=0.000 E(CDIH)=4.470 E(NCS )=0.000 E(NOE )=43.313 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.179 E(kin)=16.182 temperature=1.075 | | Etotal =18.986 grad(E)=0.290 E(BOND)=26.173 E(ANGL)=14.402 | | E(DIHE)=2.817 E(IMPR)=5.828 E(VDW )=6.857 E(ELEC)=27.382 | | E(HARM)=0.000 E(CDIH)=0.880 E(NCS )=0.000 E(NOE )=1.860 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-15434.602 E(kin)=1524.647 temperature=101.265 | | Etotal =-16959.249 grad(E)=15.726 E(BOND)=955.725 E(ANGL)=554.234 | | E(DIHE)=2274.310 E(IMPR)=121.607 E(VDW )=1536.678 E(ELEC)=-22446.742 | | E(HARM)=0.000 E(CDIH)=4.157 E(NCS )=0.000 E(NOE )=40.782 | | 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 150 steps ----------------------- | E(kin)+E(total)=122.482 E(kin)=27.676 temperature=1.838 | | Etotal =103.391 grad(E)=0.405 E(BOND)=29.349 E(ANGL)=24.666 | | E(DIHE)=4.632 E(IMPR)=6.320 E(VDW )=53.805 E(ELEC)=120.369 | | E(HARM)=0.000 E(CDIH)=1.080 E(NCS )=0.000 E(NOE )=3.129 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 650671 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 651690 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15551.998 E(kin)=1505.446 temperature=99.990 | | Etotal =-17057.445 grad(E)=15.625 E(BOND)=962.459 E(ANGL)=537.256 | | E(DIHE)=2278.400 E(IMPR)=125.154 E(VDW )=1618.150 E(ELEC)=-22625.807 | | E(HARM)=0.000 E(CDIH)=2.380 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15542.340 E(kin)=1507.426 temperature=100.122 | | Etotal =-17049.766 grad(E)=15.452 E(BOND)=943.133 E(ANGL)=545.180 | | E(DIHE)=2276.633 E(IMPR)=118.555 E(VDW )=1581.548 E(ELEC)=-22555.970 | | E(HARM)=0.000 E(CDIH)=3.633 E(NCS )=0.000 E(NOE )=37.523 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=3.241 E(kin)=9.776 temperature=0.649 | | Etotal =11.453 grad(E)=0.201 E(BOND)=25.473 E(ANGL)=12.602 | | E(DIHE)=3.758 E(IMPR)=6.888 E(VDW )=18.695 E(ELEC)=36.417 | | E(HARM)=0.000 E(CDIH)=0.737 E(NCS )=0.000 E(NOE )=2.521 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-15461.536 E(kin)=1520.342 temperature=100.979 | | Etotal =-16981.878 grad(E)=15.658 E(BOND)=952.577 E(ANGL)=551.971 | | E(DIHE)=2274.890 E(IMPR)=120.844 E(VDW )=1547.895 E(ELEC)=-22474.049 | | E(HARM)=0.000 E(CDIH)=4.026 E(NCS )=0.000 E(NOE )=39.967 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=115.890 E(kin)=25.573 temperature=1.699 | | Etotal =97.909 grad(E)=0.383 E(BOND)=28.948 E(ANGL)=22.613 | | E(DIHE)=4.542 E(IMPR)=6.601 E(VDW )=51.343 E(ELEC)=115.910 | | E(HARM)=0.000 E(CDIH)=1.031 E(NCS )=0.000 E(NOE )=3.305 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -12.72701 4.46414 -25.25856 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 5051 SELRPN: 779 atoms have been selected out of 5051 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 5051 SELRPN: 779 atoms have been selected out of 5051 SELRPN: 779 atoms have been selected out of 5051 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5051 atoms have been selected out of 5051 SELRPN: 5051 atoms have been selected out of 5051 SELRPN: 5051 atoms have been selected out of 5051 SELRPN: 5051 atoms have been selected out of 5051 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 5051 SELRPN: 11 atoms have been selected out of 5051 SELRPN: 11 atoms have been selected out of 5051 SELRPN: 11 atoms have been selected out of 5051 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 5051 SELRPN: 9 atoms have been selected out of 5051 SELRPN: 9 atoms have been selected out of 5051 SELRPN: 9 atoms have been selected out of 5051 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 5051 SELRPN: 6 atoms have been selected out of 5051 SELRPN: 6 atoms have been selected out of 5051 SELRPN: 6 atoms have been selected out of 5051 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 5051 SELRPN: 6 atoms have been selected out of 5051 SELRPN: 6 atoms have been selected out of 5051 SELRPN: 6 atoms have been selected out of 5051 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 5051 SELRPN: 101 atoms have been selected out of 5051 SELRPN: 101 atoms have been selected out of 5051 SELRPN: 96 atoms have been selected out of 5051 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 5051 SELRPN: 101 atoms have been selected out of 5051 SELRPN: 101 atoms have been selected out of 5051 SELRPN: 101 atoms have been selected out of 5051 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 5051 SELRPN: 101 atoms have been selected out of 5051 SELRPN: 101 atoms have been selected out of 5051 SELRPN: 101 atoms have been selected out of 5051 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 5051 SELRPN: 101 atoms have been selected out of 5051 SELRPN: 101 atoms have been selected out of 5051 SELRPN: 101 atoms have been selected out of 5051 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 5051 SELRPN: 101 atoms have been selected out of 5051 SELRPN: 101 atoms have been selected out of 5051 SELRPN: 101 atoms have been selected out of 5051 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5051 atoms have been selected out of 5051 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5051 atoms have been selected out of 5051 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5051 atoms have been selected out of 5051 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= 15153 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -12.72701 4.46414 -25.25856 velocity [A/ps] : 0.00567 0.00670 0.00123 ang. mom. [amu A/ps] : -27621.43535 96194.44303 -22469.31834 kin. ener. [Kcal/mol] : 0.02369 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -12.72701 4.46414 -25.25856 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)=-15918.696 E(kin)=1138.748 temperature=75.634 | | Etotal =-17057.445 grad(E)=15.625 E(BOND)=962.459 E(ANGL)=537.256 | | E(DIHE)=2278.400 E(IMPR)=125.154 E(VDW )=1618.150 E(ELEC)=-22625.807 | | E(HARM)=0.000 E(CDIH)=2.380 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 | ------------------------------------------------------------------------------- NBONDS: found 652268 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16304.906 E(kin)=1144.093 temperature=75.989 | | Etotal =-17448.999 grad(E)=13.927 E(BOND)=893.192 E(ANGL)=473.122 | | E(DIHE)=2266.540 E(IMPR)=102.348 E(VDW )=1645.265 E(ELEC)=-22871.993 | | E(HARM)=0.000 E(CDIH)=4.992 E(NCS )=0.000 E(NOE )=37.535 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16159.674 E(kin)=1176.556 temperature=78.146 | | Etotal =-17336.231 grad(E)=14.134 E(BOND)=884.045 E(ANGL)=490.047 | | E(DIHE)=2276.518 E(IMPR)=105.505 E(VDW )=1587.350 E(ELEC)=-22720.996 | | E(HARM)=0.000 E(CDIH)=3.659 E(NCS )=0.000 E(NOE )=37.641 | | 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)=119.461 E(kin)=26.332 temperature=1.749 | | Etotal =101.626 grad(E)=0.502 E(BOND)=29.536 E(ANGL)=18.420 | | E(DIHE)=6.148 E(IMPR)=7.135 E(VDW )=30.919 E(ELEC)=86.655 | | E(HARM)=0.000 E(CDIH)=0.632 E(NCS )=0.000 E(NOE )=2.287 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 652443 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 652907 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16351.743 E(kin)=1128.730 temperature=74.969 | | Etotal =-17480.474 grad(E)=13.564 E(BOND)=908.549 E(ANGL)=457.225 | | E(DIHE)=2277.177 E(IMPR)=97.637 E(VDW )=1655.831 E(ELEC)=-22919.574 | | E(HARM)=0.000 E(CDIH)=3.572 E(NCS )=0.000 E(NOE )=39.110 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16334.797 E(kin)=1134.255 temperature=75.336 | | Etotal =-17469.052 grad(E)=13.626 E(BOND)=869.514 E(ANGL)=464.541 | | E(DIHE)=2271.708 E(IMPR)=104.022 E(VDW )=1662.488 E(ELEC)=-22883.480 | | E(HARM)=0.000 E(CDIH)=3.741 E(NCS )=0.000 E(NOE )=38.414 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.913 E(kin)=12.660 temperature=0.841 | | Etotal =15.071 grad(E)=0.273 E(BOND)=26.139 E(ANGL)=11.383 | | E(DIHE)=3.199 E(IMPR)=4.333 E(VDW )=7.840 E(ELEC)=26.301 | | E(HARM)=0.000 E(CDIH)=0.726 E(NCS )=0.000 E(NOE )=2.561 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-16247.236 E(kin)=1155.405 temperature=76.741 | | Etotal =-17402.641 grad(E)=13.880 E(BOND)=876.780 E(ANGL)=477.294 | | E(DIHE)=2274.113 E(IMPR)=104.764 E(VDW )=1624.919 E(ELEC)=-22802.238 | | E(HARM)=0.000 E(CDIH)=3.700 E(NCS )=0.000 E(NOE )=38.028 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=121.867 E(kin)=29.567 temperature=1.964 | | Etotal =98.427 grad(E)=0.477 E(BOND)=28.820 E(ANGL)=19.927 | | E(DIHE)=5.459 E(IMPR)=5.949 E(VDW )=43.819 E(ELEC)=103.444 | | E(HARM)=0.000 E(CDIH)=0.682 E(NCS )=0.000 E(NOE )=2.458 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 653532 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 654360 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16385.881 E(kin)=1144.798 temperature=76.036 | | Etotal =-17530.679 grad(E)=13.347 E(BOND)=875.845 E(ANGL)=469.733 | | E(DIHE)=2274.717 E(IMPR)=101.885 E(VDW )=1654.030 E(ELEC)=-22947.315 | | E(HARM)=0.000 E(CDIH)=2.276 E(NCS )=0.000 E(NOE )=38.150 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16365.099 E(kin)=1133.729 temperature=75.301 | | Etotal =-17498.829 grad(E)=13.531 E(BOND)=866.570 E(ANGL)=463.654 | | E(DIHE)=2277.068 E(IMPR)=100.771 E(VDW )=1647.387 E(ELEC)=-22894.771 | | E(HARM)=0.000 E(CDIH)=3.757 E(NCS )=0.000 E(NOE )=36.735 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.358 E(kin)=9.290 temperature=0.617 | | Etotal =15.362 grad(E)=0.183 E(BOND)=26.440 E(ANGL)=10.022 | | E(DIHE)=2.673 E(IMPR)=3.257 E(VDW )=8.096 E(ELEC)=32.031 | | E(HARM)=0.000 E(CDIH)=0.816 E(NCS )=0.000 E(NOE )=2.426 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-16286.524 E(kin)=1148.180 temperature=76.261 | | Etotal =-17434.704 grad(E)=13.764 E(BOND)=873.376 E(ANGL)=472.747 | | E(DIHE)=2275.098 E(IMPR)=103.433 E(VDW )=1632.408 E(ELEC)=-22833.083 | | E(HARM)=0.000 E(CDIH)=3.719 E(NCS )=0.000 E(NOE )=37.597 | | 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 150 steps ----------------------- | E(kin)+E(total)=114.122 E(kin)=26.758 temperature=1.777 | | Etotal =92.700 grad(E)=0.436 E(BOND)=28.459 E(ANGL)=18.427 | | E(DIHE)=4.918 E(IMPR)=5.538 E(VDW )=37.605 E(ELEC)=96.843 | | E(HARM)=0.000 E(CDIH)=0.730 E(NCS )=0.000 E(NOE )=2.522 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 655229 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16379.334 E(kin)=1128.709 temperature=74.968 | | Etotal =-17508.043 grad(E)=13.575 E(BOND)=870.646 E(ANGL)=470.941 | | E(DIHE)=2267.613 E(IMPR)=101.623 E(VDW )=1625.064 E(ELEC)=-22884.278 | | E(HARM)=0.000 E(CDIH)=3.620 E(NCS )=0.000 E(NOE )=36.727 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-16384.310 E(kin)=1128.164 temperature=74.931 | | Etotal =-17512.475 grad(E)=13.482 E(BOND)=863.359 E(ANGL)=472.783 | | E(DIHE)=2268.958 E(IMPR)=101.950 E(VDW )=1635.757 E(ELEC)=-22897.089 | | E(HARM)=0.000 E(CDIH)=3.233 E(NCS )=0.000 E(NOE )=38.575 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.567 E(kin)=6.997 temperature=0.465 | | Etotal =8.562 grad(E)=0.102 E(BOND)=23.516 E(ANGL)=9.165 | | E(DIHE)=4.151 E(IMPR)=3.447 E(VDW )=6.362 E(ELEC)=26.504 | | E(HARM)=0.000 E(CDIH)=0.824 E(NCS )=0.000 E(NOE )=2.345 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-16310.970 E(kin)=1143.176 temperature=75.929 | | Etotal =-17454.146 grad(E)=13.693 E(BOND)=870.872 E(ANGL)=472.756 | | E(DIHE)=2273.563 E(IMPR)=103.062 E(VDW )=1633.245 E(ELEC)=-22849.084 | | E(HARM)=0.000 E(CDIH)=3.598 E(NCS )=0.000 E(NOE )=37.841 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=107.557 E(kin)=24.987 temperature=1.660 | | Etotal =87.163 grad(E)=0.400 E(BOND)=27.650 E(ANGL)=16.603 | | E(DIHE)=5.433 E(IMPR)=5.137 E(VDW )=32.754 E(ELEC)=89.318 | | E(HARM)=0.000 E(CDIH)=0.783 E(NCS )=0.000 E(NOE )=2.515 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -12.72701 4.46414 -25.25856 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 5051 SELRPN: 779 atoms have been selected out of 5051 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 5051 SELRPN: 779 atoms have been selected out of 5051 SELRPN: 779 atoms have been selected out of 5051 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5051 atoms have been selected out of 5051 SELRPN: 5051 atoms have been selected out of 5051 SELRPN: 5051 atoms have been selected out of 5051 SELRPN: 5051 atoms have been selected out of 5051 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 5051 SELRPN: 11 atoms have been selected out of 5051 SELRPN: 11 atoms have been selected out of 5051 SELRPN: 11 atoms have been selected out of 5051 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 5051 SELRPN: 9 atoms have been selected out of 5051 SELRPN: 9 atoms have been selected out of 5051 SELRPN: 9 atoms have been selected out of 5051 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 5051 SELRPN: 6 atoms have been selected out of 5051 SELRPN: 6 atoms have been selected out of 5051 SELRPN: 6 atoms have been selected out of 5051 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 5051 SELRPN: 6 atoms have been selected out of 5051 SELRPN: 6 atoms have been selected out of 5051 SELRPN: 6 atoms have been selected out of 5051 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 5051 SELRPN: 101 atoms have been selected out of 5051 SELRPN: 101 atoms have been selected out of 5051 SELRPN: 96 atoms have been selected out of 5051 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 5051 SELRPN: 101 atoms have been selected out of 5051 SELRPN: 101 atoms have been selected out of 5051 SELRPN: 101 atoms have been selected out of 5051 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 5051 SELRPN: 101 atoms have been selected out of 5051 SELRPN: 101 atoms have been selected out of 5051 SELRPN: 101 atoms have been selected out of 5051 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 5051 SELRPN: 101 atoms have been selected out of 5051 SELRPN: 101 atoms have been selected out of 5051 SELRPN: 101 atoms have been selected out of 5051 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 5051 SELRPN: 101 atoms have been selected out of 5051 SELRPN: 101 atoms have been selected out of 5051 SELRPN: 101 atoms have been selected out of 5051 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5051 atoms have been selected out of 5051 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5051 atoms have been selected out of 5051 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5051 atoms have been selected out of 5051 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= 15153 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -12.72701 4.46414 -25.25856 velocity [A/ps] : 0.00048 -0.01888 -0.00640 ang. mom. [amu A/ps] : 44165.92636 -21816.14840 8294.65241 kin. ener. [Kcal/mol] : 0.11997 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -12.72701 4.46414 -25.25856 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)=-16761.492 E(kin)=746.551 temperature=49.585 | | Etotal =-17508.043 grad(E)=13.575 E(BOND)=870.646 E(ANGL)=470.941 | | E(DIHE)=2267.613 E(IMPR)=101.623 E(VDW )=1625.064 E(ELEC)=-22884.278 | | E(HARM)=0.000 E(CDIH)=3.620 E(NCS )=0.000 E(NOE )=36.727 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 656130 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 656648 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-17149.538 E(kin)=768.667 temperature=51.054 | | Etotal =-17918.205 grad(E)=11.110 E(BOND)=799.374 E(ANGL)=378.088 | | E(DIHE)=2263.314 E(IMPR)=89.355 E(VDW )=1702.729 E(ELEC)=-23193.173 | | E(HARM)=0.000 E(CDIH)=2.191 E(NCS )=0.000 E(NOE )=39.918 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17003.423 E(kin)=800.229 temperature=53.150 | | Etotal =-17803.651 grad(E)=11.631 E(BOND)=799.294 E(ANGL)=406.471 | | E(DIHE)=2263.347 E(IMPR)=92.220 E(VDW )=1630.444 E(ELEC)=-23035.484 | | E(HARM)=0.000 E(CDIH)=3.420 E(NCS )=0.000 E(NOE )=36.637 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=119.983 E(kin)=26.272 temperature=1.745 | | Etotal =100.990 grad(E)=0.530 E(BOND)=16.858 E(ANGL)=22.028 | | E(DIHE)=2.177 E(IMPR)=4.760 E(VDW )=36.245 E(ELEC)=100.769 | | E(HARM)=0.000 E(CDIH)=0.650 E(NCS )=0.000 E(NOE )=1.748 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 657063 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-17202.308 E(kin)=759.065 temperature=50.416 | | Etotal =-17961.373 grad(E)=10.723 E(BOND)=805.544 E(ANGL)=363.194 | | E(DIHE)=2270.492 E(IMPR)=87.926 E(VDW )=1805.733 E(ELEC)=-23334.894 | | E(HARM)=0.000 E(CDIH)=2.786 E(NCS )=0.000 E(NOE )=37.846 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17174.962 E(kin)=758.810 temperature=50.399 | | Etotal =-17933.772 grad(E)=11.032 E(BOND)=786.330 E(ANGL)=385.422 | | E(DIHE)=2264.536 E(IMPR)=89.015 E(VDW )=1766.932 E(ELEC)=-23264.174 | | E(HARM)=0.000 E(CDIH)=2.631 E(NCS )=0.000 E(NOE )=35.536 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.066 E(kin)=10.282 temperature=0.683 | | Etotal =17.996 grad(E)=0.240 E(BOND)=14.401 E(ANGL)=9.070 | | E(DIHE)=2.797 E(IMPR)=2.409 E(VDW )=28.381 E(ELEC)=45.609 | | E(HARM)=0.000 E(CDIH)=0.417 E(NCS )=0.000 E(NOE )=1.665 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-17089.192 E(kin)=779.519 temperature=51.775 | | Etotal =-17868.711 grad(E)=11.331 E(BOND)=792.812 E(ANGL)=395.947 | | E(DIHE)=2263.941 E(IMPR)=90.617 E(VDW )=1698.688 E(ELEC)=-23149.829 | | E(HARM)=0.000 E(CDIH)=3.025 E(NCS )=0.000 E(NOE )=36.086 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=121.051 E(kin)=28.755 temperature=1.910 | | Etotal =97.438 grad(E)=0.509 E(BOND)=16.965 E(ANGL)=19.862 | | E(DIHE)=2.575 E(IMPR)=4.098 E(VDW )=75.609 E(ELEC)=138.535 | | E(HARM)=0.000 E(CDIH)=0.674 E(NCS )=0.000 E(NOE )=1.794 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 658141 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-17202.097 E(kin)=770.031 temperature=51.145 | | Etotal =-17972.128 grad(E)=10.873 E(BOND)=783.299 E(ANGL)=387.648 | | E(DIHE)=2263.920 E(IMPR)=84.146 E(VDW )=1760.632 E(ELEC)=-23291.255 | | E(HARM)=0.000 E(CDIH)=3.672 E(NCS )=0.000 E(NOE )=35.810 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17207.450 E(kin)=753.221 temperature=50.028 | | Etotal =-17960.672 grad(E)=10.927 E(BOND)=782.208 E(ANGL)=380.770 | | E(DIHE)=2266.322 E(IMPR)=88.874 E(VDW )=1785.699 E(ELEC)=-23304.730 | | E(HARM)=0.000 E(CDIH)=3.305 E(NCS )=0.000 E(NOE )=36.881 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.250 E(kin)=8.769 temperature=0.582 | | Etotal =9.863 grad(E)=0.195 E(BOND)=11.526 E(ANGL)=9.376 | | E(DIHE)=3.092 E(IMPR)=3.250 E(VDW )=14.567 E(ELEC)=19.511 | | E(HARM)=0.000 E(CDIH)=0.731 E(NCS )=0.000 E(NOE )=2.200 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-17128.612 E(kin)=770.753 temperature=51.193 | | Etotal =-17899.365 grad(E)=11.197 E(BOND)=789.278 E(ANGL)=390.888 | | E(DIHE)=2264.735 E(IMPR)=90.036 E(VDW )=1727.692 E(ELEC)=-23201.463 | | E(HARM)=0.000 E(CDIH)=3.119 E(NCS )=0.000 E(NOE )=36.351 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=113.516 E(kin)=27.029 temperature=1.795 | | Etotal =90.781 grad(E)=0.471 E(BOND)=16.160 E(ANGL)=18.533 | | E(DIHE)=2.978 E(IMPR)=3.924 E(VDW )=74.594 E(ELEC)=135.106 | | E(HARM)=0.000 E(CDIH)=0.706 E(NCS )=0.000 E(NOE )=1.974 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 658684 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 659114 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-17191.031 E(kin)=745.324 temperature=49.504 | | Etotal =-17936.355 grad(E)=11.177 E(BOND)=790.712 E(ANGL)=387.185 | | E(DIHE)=2265.744 E(IMPR)=91.795 E(VDW )=1716.671 E(ELEC)=-23228.516 | | E(HARM)=0.000 E(CDIH)=2.277 E(NCS )=0.000 E(NOE )=37.777 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17197.509 E(kin)=751.106 temperature=49.888 | | Etotal =-17948.616 grad(E)=10.961 E(BOND)=779.998 E(ANGL)=386.087 | | E(DIHE)=2266.175 E(IMPR)=88.350 E(VDW )=1722.516 E(ELEC)=-23231.879 | | E(HARM)=0.000 E(CDIH)=3.237 E(NCS )=0.000 E(NOE )=36.900 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.657 E(kin)=7.451 temperature=0.495 | | Etotal =9.741 grad(E)=0.168 E(BOND)=11.322 E(ANGL)=6.389 | | E(DIHE)=2.523 E(IMPR)=3.596 E(VDW )=14.472 E(ELEC)=19.616 | | E(HARM)=0.000 E(CDIH)=0.572 E(NCS )=0.000 E(NOE )=0.862 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-17145.836 E(kin)=765.841 temperature=50.866 | | Etotal =-17911.677 grad(E)=11.138 E(BOND)=786.958 E(ANGL)=389.688 | | E(DIHE)=2265.095 E(IMPR)=89.615 E(VDW )=1726.398 E(ELEC)=-23209.067 | | E(HARM)=0.000 E(CDIH)=3.148 E(NCS )=0.000 E(NOE )=36.489 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=102.789 E(kin)=25.183 temperature=1.673 | | Etotal =81.605 grad(E)=0.428 E(BOND)=15.622 E(ANGL)=16.497 | | E(DIHE)=2.938 E(IMPR)=3.913 E(VDW )=65.043 E(ELEC)=118.152 | | E(HARM)=0.000 E(CDIH)=0.677 E(NCS )=0.000 E(NOE )=1.779 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -12.72701 4.46414 -25.25856 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 5051 SELRPN: 779 atoms have been selected out of 5051 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 5051 SELRPN: 779 atoms have been selected out of 5051 SELRPN: 779 atoms have been selected out of 5051 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5051 atoms have been selected out of 5051 SELRPN: 5051 atoms have been selected out of 5051 SELRPN: 5051 atoms have been selected out of 5051 SELRPN: 5051 atoms have been selected out of 5051 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 5051 SELRPN: 11 atoms have been selected out of 5051 SELRPN: 11 atoms have been selected out of 5051 SELRPN: 11 atoms have been selected out of 5051 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 5051 SELRPN: 9 atoms have been selected out of 5051 SELRPN: 9 atoms have been selected out of 5051 SELRPN: 9 atoms have been selected out of 5051 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 5051 SELRPN: 6 atoms have been selected out of 5051 SELRPN: 6 atoms have been selected out of 5051 SELRPN: 6 atoms have been selected out of 5051 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 5051 SELRPN: 6 atoms have been selected out of 5051 SELRPN: 6 atoms have been selected out of 5051 SELRPN: 6 atoms have been selected out of 5051 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 5051 SELRPN: 101 atoms have been selected out of 5051 SELRPN: 101 atoms have been selected out of 5051 SELRPN: 96 atoms have been selected out of 5051 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 5051 SELRPN: 101 atoms have been selected out of 5051 SELRPN: 101 atoms have been selected out of 5051 SELRPN: 101 atoms have been selected out of 5051 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 5051 SELRPN: 101 atoms have been selected out of 5051 SELRPN: 101 atoms have been selected out of 5051 SELRPN: 101 atoms have been selected out of 5051 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 5051 SELRPN: 101 atoms have been selected out of 5051 SELRPN: 101 atoms have been selected out of 5051 SELRPN: 101 atoms have been selected out of 5051 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 5051 SELRPN: 101 atoms have been selected out of 5051 SELRPN: 101 atoms have been selected out of 5051 SELRPN: 101 atoms have been selected out of 5051 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5051 atoms have been selected out of 5051 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5051 atoms have been selected out of 5051 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5051 atoms have been selected out of 5051 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= 15153 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -12.72701 4.46414 -25.25856 velocity [A/ps] : 0.00377 -0.00139 -0.00467 ang. mom. [amu A/ps] : 5496.38616 -56053.58614 22707.08773 kin. ener. [Kcal/mol] : 0.01146 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -12.72701 4.46414 -25.25856 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)=-17562.654 E(kin)=373.701 temperature=24.821 | | Etotal =-17936.355 grad(E)=11.177 E(BOND)=790.712 E(ANGL)=387.185 | | E(DIHE)=2265.744 E(IMPR)=91.795 E(VDW )=1716.671 E(ELEC)=-23228.516 | | E(HARM)=0.000 E(CDIH)=2.277 E(NCS )=0.000 E(NOE )=37.777 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 659382 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-17959.327 E(kin)=389.774 temperature=25.888 | | Etotal =-18349.102 grad(E)=7.916 E(BOND)=700.442 E(ANGL)=312.249 | | E(DIHE)=2261.163 E(IMPR)=72.163 E(VDW )=1763.997 E(ELEC)=-23498.119 | | E(HARM)=0.000 E(CDIH)=2.466 E(NCS )=0.000 E(NOE )=36.538 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17816.852 E(kin)=424.923 temperature=28.223 | | Etotal =-18241.775 grad(E)=8.511 E(BOND)=704.554 E(ANGL)=323.974 | | E(DIHE)=2261.474 E(IMPR)=75.952 E(VDW )=1708.129 E(ELEC)=-23354.874 | | E(HARM)=0.000 E(CDIH)=3.080 E(NCS )=0.000 E(NOE )=35.936 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=121.445 E(kin)=28.558 temperature=1.897 | | Etotal =99.162 grad(E)=0.727 E(BOND)=15.703 E(ANGL)=15.556 | | E(DIHE)=1.907 E(IMPR)=4.352 E(VDW )=26.232 E(ELEC)=88.534 | | E(HARM)=0.000 E(CDIH)=0.504 E(NCS )=0.000 E(NOE )=1.180 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 659649 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 659925 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-18007.691 E(kin)=375.654 temperature=24.951 | | Etotal =-18383.345 grad(E)=7.476 E(BOND)=707.326 E(ANGL)=290.851 | | E(DIHE)=2263.215 E(IMPR)=72.861 E(VDW )=1843.369 E(ELEC)=-23598.982 | | E(HARM)=0.000 E(CDIH)=2.338 E(NCS )=0.000 E(NOE )=35.677 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17991.414 E(kin)=381.793 temperature=25.358 | | Etotal =-18373.207 grad(E)=7.685 E(BOND)=691.409 E(ANGL)=302.545 | | E(DIHE)=2260.485 E(IMPR)=72.729 E(VDW )=1814.527 E(ELEC)=-23553.795 | | E(HARM)=0.000 E(CDIH)=2.919 E(NCS )=0.000 E(NOE )=35.973 | | 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)=14.435 E(kin)=8.853 temperature=0.588 | | Etotal =14.388 grad(E)=0.293 E(BOND)=10.125 E(ANGL)=7.593 | | E(DIHE)=1.271 E(IMPR)=1.562 E(VDW )=22.106 E(ELEC)=33.599 | | E(HARM)=0.000 E(CDIH)=0.649 E(NCS )=0.000 E(NOE )=1.115 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-17904.133 E(kin)=403.358 temperature=26.791 | | Etotal =-18307.491 grad(E)=8.098 E(BOND)=697.981 E(ANGL)=313.260 | | E(DIHE)=2260.980 E(IMPR)=74.341 E(VDW )=1761.328 E(ELEC)=-23454.334 | | E(HARM)=0.000 E(CDIH)=2.999 E(NCS )=0.000 E(NOE )=35.955 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=122.868 E(kin)=30.199 temperature=2.006 | | Etotal =96.636 grad(E)=0.691 E(BOND)=14.756 E(ANGL)=16.267 | | E(DIHE)=1.694 E(IMPR)=3.645 E(VDW )=58.468 E(ELEC)=119.900 | | E(HARM)=0.000 E(CDIH)=0.587 E(NCS )=0.000 E(NOE )=1.148 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 660376 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-18011.692 E(kin)=382.861 temperature=25.429 | | Etotal =-18394.553 grad(E)=7.458 E(BOND)=689.066 E(ANGL)=294.618 | | E(DIHE)=2258.593 E(IMPR)=72.500 E(VDW )=1782.849 E(ELEC)=-23531.302 | | E(HARM)=0.000 E(CDIH)=1.923 E(NCS )=0.000 E(NOE )=37.201 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18011.536 E(kin)=377.154 temperature=25.050 | | Etotal =-18388.690 grad(E)=7.591 E(BOND)=689.888 E(ANGL)=301.767 | | E(DIHE)=2258.955 E(IMPR)=72.643 E(VDW )=1817.002 E(ELEC)=-23567.211 | | E(HARM)=0.000 E(CDIH)=2.546 E(NCS )=0.000 E(NOE )=35.720 | | 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)=2.226 E(kin)=5.552 temperature=0.369 | | Etotal =5.590 grad(E)=0.165 E(BOND)=8.730 E(ANGL)=5.094 | | E(DIHE)=1.706 E(IMPR)=2.080 E(VDW )=15.470 E(ELEC)=18.170 | | E(HARM)=0.000 E(CDIH)=0.516 E(NCS )=0.000 E(NOE )=1.530 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-17939.934 E(kin)=394.623 temperature=26.210 | | Etotal =-18334.557 grad(E)=7.929 E(BOND)=695.284 E(ANGL)=309.429 | | E(DIHE)=2260.305 E(IMPR)=73.775 E(VDW )=1779.886 E(ELEC)=-23491.960 | | E(HARM)=0.000 E(CDIH)=2.848 E(NCS )=0.000 E(NOE )=35.876 | | 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 150 steps ----------------------- | E(kin)+E(total)=112.381 E(kin)=27.765 temperature=1.844 | | Etotal =87.757 grad(E)=0.620 E(BOND)=13.606 E(ANGL)=14.643 | | E(DIHE)=1.948 E(IMPR)=3.308 E(VDW )=55.205 E(ELEC)=111.917 | | E(HARM)=0.000 E(CDIH)=0.604 E(NCS )=0.000 E(NOE )=1.293 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 661025 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-17994.319 E(kin)=366.170 temperature=24.321 | | Etotal =-18360.489 grad(E)=7.984 E(BOND)=694.788 E(ANGL)=310.039 | | E(DIHE)=2257.791 E(IMPR)=69.733 E(VDW )=1749.135 E(ELEC)=-23480.025 | | E(HARM)=0.000 E(CDIH)=2.338 E(NCS )=0.000 E(NOE )=35.711 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18005.144 E(kin)=374.136 temperature=24.850 | | Etotal =-18379.280 grad(E)=7.620 E(BOND)=687.028 E(ANGL)=305.017 | | E(DIHE)=2257.650 E(IMPR)=72.463 E(VDW )=1740.596 E(ELEC)=-23479.866 | | E(HARM)=0.000 E(CDIH)=2.585 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=4.643 E(kin)=4.431 temperature=0.294 | | Etotal =7.155 grad(E)=0.170 E(BOND)=8.836 E(ANGL)=5.581 | | E(DIHE)=1.925 E(IMPR)=2.004 E(VDW )=17.135 E(ELEC)=22.228 | | E(HARM)=0.000 E(CDIH)=0.339 E(NCS )=0.000 E(NOE )=1.165 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-17956.236 E(kin)=389.501 temperature=25.870 | | Etotal =-18345.738 grad(E)=7.852 E(BOND)=693.220 E(ANGL)=308.326 | | E(DIHE)=2259.641 E(IMPR)=73.447 E(VDW )=1770.063 E(ELEC)=-23488.937 | | E(HARM)=0.000 E(CDIH)=2.782 E(NCS )=0.000 E(NOE )=35.719 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=101.365 E(kin)=25.725 temperature=1.709 | | Etotal =78.510 grad(E)=0.560 E(BOND)=13.082 E(ANGL)=13.124 | | E(DIHE)=2.257 E(IMPR)=3.088 E(VDW )=51.464 E(ELEC)=97.698 | | E(HARM)=0.000 E(CDIH)=0.561 E(NCS )=0.000 E(NOE )=1.291 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -12.72701 4.46414 -25.25856 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= 15153 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-18360.489 grad(E)=7.984 E(BOND)=694.788 E(ANGL)=310.039 | | E(DIHE)=2257.791 E(IMPR)=69.733 E(VDW )=1749.135 E(ELEC)=-23480.025 | | E(HARM)=0.000 E(CDIH)=2.338 E(NCS )=0.000 E(NOE )=35.711 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-18368.336 grad(E)=7.710 E(BOND)=691.267 E(ANGL)=306.678 | | E(DIHE)=2257.734 E(IMPR)=69.229 E(VDW )=1749.013 E(ELEC)=-23480.285 | | E(HARM)=0.000 E(CDIH)=2.324 E(NCS )=0.000 E(NOE )=35.704 | | 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= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-18426.549 grad(E)=5.416 E(BOND)=664.380 E(ANGL)=282.766 | | E(DIHE)=2257.259 E(IMPR)=65.796 E(VDW )=1748.013 E(ELEC)=-23482.631 | | E(HARM)=0.000 E(CDIH)=2.223 E(NCS )=0.000 E(NOE )=35.647 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-18476.148 grad(E)=4.097 E(BOND)=636.031 E(ANGL)=269.717 | | E(DIHE)=2256.487 E(IMPR)=65.002 E(VDW )=1746.452 E(ELEC)=-23487.572 | | E(HARM)=0.000 E(CDIH)=2.193 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= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-18499.089 grad(E)=5.517 E(BOND)=614.486 E(ANGL)=263.526 | | E(DIHE)=2256.077 E(IMPR)=71.724 E(VDW )=1744.306 E(ELEC)=-23486.587 | | E(HARM)=0.000 E(CDIH)=2.015 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= 6 ------ stepsize= 0.0000 ----------------------- | Etotal =-18500.574 grad(E)=4.353 E(BOND)=617.468 E(ANGL)=264.441 | | E(DIHE)=2256.143 E(IMPR)=66.009 E(VDW )=1744.705 E(ELEC)=-23486.783 | | E(HARM)=0.000 E(CDIH)=2.045 E(NCS )=0.000 E(NOE )=35.398 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0002 ----------------------- | Etotal =-18528.693 grad(E)=2.292 E(BOND)=604.439 E(ANGL)=256.496 | | E(DIHE)=2256.053 E(IMPR)=59.939 E(VDW )=1742.200 E(ELEC)=-23484.988 | | E(HARM)=0.000 E(CDIH)=1.946 E(NCS )=0.000 E(NOE )=35.221 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0000 ----------------------- | Etotal =-18529.345 grad(E)=2.585 E(BOND)=604.051 E(ANGL)=255.874 | | E(DIHE)=2256.051 E(IMPR)=60.420 E(VDW )=1741.799 E(ELEC)=-23484.671 | | E(HARM)=0.000 E(CDIH)=1.937 E(NCS )=0.000 E(NOE )=35.194 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0002 ----------------------- | Etotal =-18538.509 grad(E)=2.925 E(BOND)=600.135 E(ANGL)=252.619 | | E(DIHE)=2256.210 E(IMPR)=60.844 E(VDW )=1740.235 E(ELEC)=-23485.750 | | E(HARM)=0.000 E(CDIH)=2.003 E(NCS )=0.000 E(NOE )=35.196 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-18538.596 grad(E)=2.657 E(BOND)=600.362 E(ANGL)=252.834 | | E(DIHE)=2256.191 E(IMPR)=60.113 E(VDW )=1740.368 E(ELEC)=-23485.654 | | E(HARM)=0.000 E(CDIH)=1.995 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= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-18551.157 grad(E)=2.063 E(BOND)=596.881 E(ANGL)=250.101 | | E(DIHE)=2255.861 E(IMPR)=58.850 E(VDW )=1738.511 E(ELEC)=-23488.695 | | E(HARM)=0.000 E(CDIH)=2.096 E(NCS )=0.000 E(NOE )=35.238 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0001 ----------------------- | Etotal =-18552.997 grad(E)=2.848 E(BOND)=596.512 E(ANGL)=249.453 | | E(DIHE)=2255.712 E(IMPR)=60.709 E(VDW )=1737.552 E(ELEC)=-23490.384 | | E(HARM)=0.000 E(CDIH)=2.176 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= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-18565.816 grad(E)=2.991 E(BOND)=596.199 E(ANGL)=247.470 | | E(DIHE)=2255.095 E(IMPR)=61.448 E(VDW )=1734.534 E(ELEC)=-23498.051 | | E(HARM)=0.000 E(CDIH)=2.066 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= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-18565.972 grad(E)=2.680 E(BOND)=595.934 E(ANGL)=247.479 | | E(DIHE)=2255.145 E(IMPR)=60.477 E(VDW )=1734.807 E(ELEC)=-23497.294 | | E(HARM)=0.000 E(CDIH)=2.075 E(NCS )=0.000 E(NOE )=35.405 | | 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= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-18576.228 grad(E)=2.724 E(BOND)=596.492 E(ANGL)=245.952 | | E(DIHE)=2255.436 E(IMPR)=61.314 E(VDW )=1732.291 E(ELEC)=-23505.144 | | E(HARM)=0.000 E(CDIH)=1.906 E(NCS )=0.000 E(NOE )=35.526 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-18576.347 grad(E)=2.447 E(BOND)=596.203 E(ANGL)=245.948 | | E(DIHE)=2255.402 E(IMPR)=60.547 E(VDW )=1732.513 E(ELEC)=-23504.388 | | E(HARM)=0.000 E(CDIH)=1.917 E(NCS )=0.000 E(NOE )=35.511 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-18588.670 grad(E)=1.759 E(BOND)=596.655 E(ANGL)=243.881 | | E(DIHE)=2255.269 E(IMPR)=58.545 E(VDW )=1730.622 E(ELEC)=-23511.143 | | E(HARM)=0.000 E(CDIH)=1.909 E(NCS )=0.000 E(NOE )=35.594 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0001 ----------------------- | Etotal =-18591.378 grad(E)=2.465 E(BOND)=598.861 E(ANGL)=243.508 | | E(DIHE)=2255.242 E(IMPR)=60.069 E(VDW )=1729.444 E(ELEC)=-23516.103 | | E(HARM)=0.000 E(CDIH)=1.925 E(NCS )=0.000 E(NOE )=35.675 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0003 ----------------------- | Etotal =-18608.212 grad(E)=2.245 E(BOND)=599.800 E(ANGL)=241.485 | | E(DIHE)=2254.752 E(IMPR)=60.170 E(VDW )=1726.993 E(ELEC)=-23529.409 | | E(HARM)=0.000 E(CDIH)=2.161 E(NCS )=0.000 E(NOE )=35.837 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-18608.459 grad(E)=2.529 E(BOND)=600.600 E(ANGL)=241.710 | | E(DIHE)=2254.704 E(IMPR)=60.920 E(VDW )=1726.751 E(ELEC)=-23531.223 | | E(HARM)=0.000 E(CDIH)=2.212 E(NCS )=0.000 E(NOE )=35.866 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0004 ----------------------- | Etotal =-18611.700 grad(E)=4.937 E(BOND)=604.946 E(ANGL)=241.657 | | E(DIHE)=2254.468 E(IMPR)=70.396 E(VDW )=1725.276 E(ELEC)=-23546.522 | | E(HARM)=0.000 E(CDIH)=2.089 E(NCS )=0.000 E(NOE )=35.990 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= -0.0002 ----------------------- | Etotal =-18617.891 grad(E)=2.485 E(BOND)=601.466 E(ANGL)=241.014 | | E(DIHE)=2254.541 E(IMPR)=60.995 E(VDW )=1725.725 E(ELEC)=-23539.683 | | E(HARM)=0.000 E(CDIH)=2.127 E(NCS )=0.000 E(NOE )=35.923 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-18627.398 grad(E)=1.636 E(BOND)=603.300 E(ANGL)=240.233 | | E(DIHE)=2254.575 E(IMPR)=59.526 E(VDW )=1724.980 E(ELEC)=-23547.918 | | E(HARM)=0.000 E(CDIH)=2.002 E(NCS )=0.000 E(NOE )=35.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-18627.416 grad(E)=1.707 E(BOND)=603.520 E(ANGL)=240.263 | | E(DIHE)=2254.579 E(IMPR)=59.650 E(VDW )=1724.959 E(ELEC)=-23548.291 | | E(HARM)=0.000 E(CDIH)=2.000 E(NCS )=0.000 E(NOE )=35.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0002 ----------------------- | Etotal =-18632.728 grad(E)=1.545 E(BOND)=603.547 E(ANGL)=239.265 | | E(DIHE)=2254.637 E(IMPR)=59.095 E(VDW )=1724.609 E(ELEC)=-23551.741 | | E(HARM)=0.000 E(CDIH)=2.065 E(NCS )=0.000 E(NOE )=35.796 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-18632.912 grad(E)=1.852 E(BOND)=603.766 E(ANGL)=239.162 | | E(DIHE)=2254.659 E(IMPR)=59.605 E(VDW )=1724.551 E(ELEC)=-23552.512 | | E(HARM)=0.000 E(CDIH)=2.083 E(NCS )=0.000 E(NOE )=35.773 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0002 ----------------------- | Etotal =-18639.508 grad(E)=1.593 E(BOND)=603.113 E(ANGL)=238.299 | | E(DIHE)=2254.754 E(IMPR)=58.535 E(VDW )=1724.150 E(ELEC)=-23556.120 | | E(HARM)=0.000 E(CDIH)=2.182 E(NCS )=0.000 E(NOE )=35.579 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0001 ----------------------- | Etotal =-18639.782 grad(E)=1.937 E(BOND)=603.261 E(ANGL)=238.285 | | E(DIHE)=2254.786 E(IMPR)=59.066 E(VDW )=1724.087 E(ELEC)=-23557.018 | | E(HARM)=0.000 E(CDIH)=2.218 E(NCS )=0.000 E(NOE )=35.533 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-18647.958 grad(E)=1.792 E(BOND)=601.317 E(ANGL)=238.048 | | E(DIHE)=2254.661 E(IMPR)=58.438 E(VDW )=1723.912 E(ELEC)=-23561.694 | | E(HARM)=0.000 E(CDIH)=2.092 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= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =-18648.267 grad(E)=2.166 E(BOND)=601.261 E(ANGL)=238.263 | | E(DIHE)=2254.651 E(IMPR)=59.141 E(VDW )=1723.930 E(ELEC)=-23562.792 | | E(HARM)=0.000 E(CDIH)=2.068 E(NCS )=0.000 E(NOE )=35.212 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0002 ----------------------- | Etotal =-18651.480 grad(E)=3.173 E(BOND)=600.150 E(ANGL)=238.522 | | E(DIHE)=2254.703 E(IMPR)=62.255 E(VDW )=1724.503 E(ELEC)=-23568.458 | | E(HARM)=0.000 E(CDIH)=1.906 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= 32 ------ stepsize= -0.0001 ----------------------- | Etotal =-18653.501 grad(E)=1.773 E(BOND)=600.020 E(ANGL)=238.114 | | E(DIHE)=2254.673 E(IMPR)=58.784 E(VDW )=1724.207 E(ELEC)=-23566.291 | | E(HARM)=0.000 E(CDIH)=1.956 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= 33 ------ stepsize= 0.0001 ----------------------- | Etotal =-18658.370 grad(E)=1.059 E(BOND)=598.774 E(ANGL)=237.204 | | E(DIHE)=2254.839 E(IMPR)=57.660 E(VDW )=1724.546 E(ELEC)=-23568.259 | | E(HARM)=0.000 E(CDIH)=1.958 E(NCS )=0.000 E(NOE )=34.908 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0001 ----------------------- | Etotal =-18659.243 grad(E)=1.314 E(BOND)=598.730 E(ANGL)=237.045 | | E(DIHE)=2254.981 E(IMPR)=57.883 E(VDW )=1724.822 E(ELEC)=-23569.512 | | E(HARM)=0.000 E(CDIH)=1.977 E(NCS )=0.000 E(NOE )=34.832 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0002 ----------------------- | Etotal =-18663.476 grad(E)=1.119 E(BOND)=597.748 E(ANGL)=235.832 | | E(DIHE)=2254.854 E(IMPR)=57.734 E(VDW )=1725.190 E(ELEC)=-23571.613 | | E(HARM)=0.000 E(CDIH)=2.062 E(NCS )=0.000 E(NOE )=34.717 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0001 ----------------------- | Etotal =-18664.032 grad(E)=1.556 E(BOND)=597.689 E(ANGL)=235.494 | | E(DIHE)=2254.810 E(IMPR)=58.469 E(VDW )=1725.420 E(ELEC)=-23572.694 | | E(HARM)=0.000 E(CDIH)=2.119 E(NCS )=0.000 E(NOE )=34.661 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0003 ----------------------- | Etotal =-18668.315 grad(E)=1.986 E(BOND)=597.492 E(ANGL)=234.913 | | E(DIHE)=2254.796 E(IMPR)=59.220 E(VDW )=1726.163 E(ELEC)=-23577.515 | | E(HARM)=0.000 E(CDIH)=2.094 E(NCS )=0.000 E(NOE )=34.522 | | 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= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-18668.364 grad(E)=1.790 E(BOND)=597.429 E(ANGL)=234.909 | | E(DIHE)=2254.794 E(IMPR)=58.850 E(VDW )=1726.081 E(ELEC)=-23577.057 | | E(HARM)=0.000 E(CDIH)=2.096 E(NCS )=0.000 E(NOE )=34.534 | | E(COUP)=0.000 E(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 =-18673.756 grad(E)=1.172 E(BOND)=597.878 E(ANGL)=235.173 | | E(DIHE)=2254.909 E(IMPR)=57.915 E(VDW )=1727.013 E(ELEC)=-23583.090 | | E(HARM)=0.000 E(CDIH)=2.002 E(NCS )=0.000 E(NOE )=34.445 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0001 ----------------------- | Etotal =-18674.099 grad(E)=1.439 E(BOND)=598.376 E(ANGL)=235.491 | | E(DIHE)=2254.959 E(IMPR)=58.346 E(VDW )=1727.362 E(ELEC)=-23585.034 | | E(HARM)=0.000 E(CDIH)=1.980 E(NCS )=0.000 E(NOE )=34.420 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 41 ------ stepsize= 0.0002 ----------------------- | Etotal =-18678.769 grad(E)=1.239 E(BOND)=599.041 E(ANGL)=235.394 | | E(DIHE)=2255.025 E(IMPR)=58.097 E(VDW )=1728.565 E(ELEC)=-23591.292 | | E(HARM)=0.000 E(CDIH)=2.022 E(NCS )=0.000 E(NOE )=34.378 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 42 ------ stepsize= 0.0001 ----------------------- | Etotal =-18679.114 grad(E)=1.599 E(BOND)=599.634 E(ANGL)=235.575 | | E(DIHE)=2255.057 E(IMPR)=58.678 E(VDW )=1729.034 E(ELEC)=-23593.504 | | E(HARM)=0.000 E(CDIH)=2.046 E(NCS )=0.000 E(NOE )=34.366 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 43 ------ stepsize= 0.0003 ----------------------- | Etotal =-18682.458 grad(E)=1.912 E(BOND)=601.607 E(ANGL)=235.070 | | E(DIHE)=2255.426 E(IMPR)=59.437 E(VDW )=1731.080 E(ELEC)=-23601.484 | | E(HARM)=0.000 E(CDIH)=2.100 E(NCS )=0.000 E(NOE )=34.305 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 44 ------ stepsize= -0.0001 ----------------------- | Etotal =-18682.875 grad(E)=1.378 E(BOND)=600.866 E(ANGL)=235.052 | | E(DIHE)=2255.326 E(IMPR)=58.439 E(VDW )=1730.538 E(ELEC)=-23599.498 | | E(HARM)=0.000 E(CDIH)=2.083 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= 45 ------ stepsize= 0.0002 ----------------------- | Etotal =-18686.750 grad(E)=1.002 E(BOND)=601.126 E(ANGL)=234.295 | | E(DIHE)=2255.192 E(IMPR)=57.897 E(VDW )=1731.673 E(ELEC)=-23603.222 | | E(HARM)=0.000 E(CDIH)=2.024 E(NCS )=0.000 E(NOE )=34.265 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 46 ------ stepsize= 0.0001 ----------------------- | Etotal =-18687.414 grad(E)=1.380 E(BOND)=601.825 E(ANGL)=234.172 | | E(DIHE)=2255.121 E(IMPR)=58.310 E(VDW )=1732.432 E(ELEC)=-23605.516 | | E(HARM)=0.000 E(CDIH)=2.006 E(NCS )=0.000 E(NOE )=34.236 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 47 ------ stepsize= 0.0003 ----------------------- | Etotal =-18689.063 grad(E)=2.436 E(BOND)=603.049 E(ANGL)=233.593 | | E(DIHE)=2254.698 E(IMPR)=60.351 E(VDW )=1734.412 E(ELEC)=-23611.369 | | E(HARM)=0.000 E(CDIH)=2.038 E(NCS )=0.000 E(NOE )=34.165 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 48 ------ stepsize= -0.0001 ----------------------- | Etotal =-18690.188 grad(E)=1.388 E(BOND)=602.265 E(ANGL)=233.637 | | E(DIHE)=2254.856 E(IMPR)=58.342 E(VDW )=1733.605 E(ELEC)=-23609.101 | | E(HARM)=0.000 E(CDIH)=2.019 E(NCS )=0.000 E(NOE )=34.190 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 49 ------ stepsize= 0.0002 ----------------------- | Etotal =-18693.071 grad(E)=1.144 E(BOND)=602.666 E(ANGL)=233.342 | | E(DIHE)=2254.813 E(IMPR)=58.209 E(VDW )=1734.809 E(ELEC)=-23613.199 | | E(HARM)=0.000 E(CDIH)=2.110 E(NCS )=0.000 E(NOE )=34.178 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0000 ----------------------- | Etotal =-18693.076 grad(E)=1.189 E(BOND)=602.708 E(ANGL)=233.347 | | E(DIHE)=2254.811 E(IMPR)=58.270 E(VDW )=1734.861 E(ELEC)=-23613.367 | | E(HARM)=0.000 E(CDIH)=2.115 E(NCS )=0.000 E(NOE )=34.178 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 51 ------ stepsize= 0.0002 ----------------------- | Etotal =-18695.951 grad(E)=0.967 E(BOND)=602.624 E(ANGL)=233.269 | | E(DIHE)=2254.850 E(IMPR)=57.915 E(VDW )=1735.803 E(ELEC)=-23616.765 | | E(HARM)=0.000 E(CDIH)=2.157 E(NCS )=0.000 E(NOE )=34.197 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 52 ------ stepsize= 0.0001 ----------------------- | Etotal =-18696.372 grad(E)=1.352 E(BOND)=602.841 E(ANGL)=233.416 | | E(DIHE)=2254.881 E(IMPR)=58.384 E(VDW )=1736.360 E(ELEC)=-23618.651 | | E(HARM)=0.000 E(CDIH)=2.186 E(NCS )=0.000 E(NOE )=34.211 | | 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= 53 ------ stepsize= 0.0002 ----------------------- | Etotal =-18698.960 grad(E)=1.739 E(BOND)=602.447 E(ANGL)=233.498 | | E(DIHE)=2254.603 E(IMPR)=59.176 E(VDW )=1738.036 E(ELEC)=-23623.139 | | E(HARM)=0.000 E(CDIH)=2.130 E(NCS )=0.000 E(NOE )=34.288 | | 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= 54 ------ stepsize= 0.0000 ----------------------- | Etotal =-18699.085 grad(E)=1.411 E(BOND)=602.417 E(ANGL)=233.412 | | E(DIHE)=2254.650 E(IMPR)=58.648 E(VDW )=1737.726 E(ELEC)=-23622.347 | | E(HARM)=0.000 E(CDIH)=2.137 E(NCS )=0.000 E(NOE )=34.273 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 55 ------ stepsize= 0.0002 ----------------------- | Etotal =-18702.361 grad(E)=0.861 E(BOND)=601.572 E(ANGL)=233.395 | | E(DIHE)=2254.398 E(IMPR)=57.785 E(VDW )=1739.263 E(ELEC)=-23625.201 | | E(HARM)=0.000 E(CDIH)=2.067 E(NCS )=0.000 E(NOE )=34.360 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 56 ------ stepsize= 0.0000 ----------------------- | Etotal =-18702.508 grad(E)=1.021 E(BOND)=601.540 E(ANGL)=233.517 | | E(DIHE)=2254.337 E(IMPR)=57.914 E(VDW )=1739.688 E(ELEC)=-23625.944 | | E(HARM)=0.000 E(CDIH)=2.054 E(NCS )=0.000 E(NOE )=34.386 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 57 ------ stepsize= 0.0002 ----------------------- | Etotal =-18705.061 grad(E)=0.679 E(BOND)=600.265 E(ANGL)=232.860 | | E(DIHE)=2254.528 E(IMPR)=57.280 E(VDW )=1740.978 E(ELEC)=-23627.553 | | E(HARM)=0.000 E(CDIH)=2.093 E(NCS )=0.000 E(NOE )=34.486 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 58 ------ stepsize= 0.0002 ----------------------- | Etotal =-18705.621 grad(E)=0.907 E(BOND)=599.847 E(ANGL)=232.732 | | E(DIHE)=2254.682 E(IMPR)=57.171 E(VDW )=1741.969 E(ELEC)=-23628.731 | | E(HARM)=0.000 E(CDIH)=2.146 E(NCS )=0.000 E(NOE )=34.564 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 59 ------ stepsize= 0.0004 ----------------------- | Etotal =-18707.169 grad(E)=1.563 E(BOND)=599.812 E(ANGL)=232.744 | | E(DIHE)=2254.754 E(IMPR)=57.533 E(VDW )=1744.109 E(ELEC)=-23632.971 | | E(HARM)=0.000 E(CDIH)=2.113 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= 60 ------ stepsize= -0.0001 ----------------------- | Etotal =-18707.415 grad(E)=1.114 E(BOND)=599.667 E(ANGL)=232.649 | | E(DIHE)=2254.731 E(IMPR)=57.039 E(VDW )=1743.518 E(ELEC)=-23631.826 | | E(HARM)=0.000 E(CDIH)=2.119 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= 61 ------ stepsize= 0.0002 ----------------------- | Etotal =-18709.442 grad(E)=0.830 E(BOND)=600.179 E(ANGL)=232.652 | | E(DIHE)=2254.713 E(IMPR)=56.697 E(VDW )=1745.157 E(ELEC)=-23635.719 | | E(HARM)=0.000 E(CDIH)=2.081 E(NCS )=0.000 E(NOE )=34.797 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 62 ------ stepsize= 0.0000 ----------------------- | Etotal =-18709.477 grad(E)=0.939 E(BOND)=600.329 E(ANGL)=232.700 | | E(DIHE)=2254.713 E(IMPR)=56.782 E(VDW )=1745.407 E(ELEC)=-23636.297 | | E(HARM)=0.000 E(CDIH)=2.077 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= 63 ------ stepsize= 0.0002 ----------------------- | Etotal =-18711.549 grad(E)=0.791 E(BOND)=600.538 E(ANGL)=232.311 | | E(DIHE)=2254.688 E(IMPR)=56.863 E(VDW )=1746.810 E(ELEC)=-23639.694 | | E(HARM)=0.000 E(CDIH)=2.074 E(NCS )=0.000 E(NOE )=34.860 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 64 ------ stepsize= 0.0002 ----------------------- | Etotal =-18711.971 grad(E)=1.174 E(BOND)=600.970 E(ANGL)=232.246 | | E(DIHE)=2254.684 E(IMPR)=57.391 E(VDW )=1747.821 E(ELEC)=-23642.062 | | E(HARM)=0.000 E(CDIH)=2.083 E(NCS )=0.000 E(NOE )=34.895 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 65 ------ stepsize= 0.0002 ----------------------- | Etotal =-18713.400 grad(E)=1.449 E(BOND)=601.934 E(ANGL)=232.100 | | E(DIHE)=2254.531 E(IMPR)=58.013 E(VDW )=1750.439 E(ELEC)=-23647.479 | | E(HARM)=0.000 E(CDIH)=2.099 E(NCS )=0.000 E(NOE )=34.962 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 66 ------ stepsize= -0.0001 ----------------------- | Etotal =-18713.719 grad(E)=0.954 E(BOND)=601.517 E(ANGL)=232.050 | | E(DIHE)=2254.573 E(IMPR)=57.331 E(VDW )=1749.639 E(ELEC)=-23645.861 | | E(HARM)=0.000 E(CDIH)=2.092 E(NCS )=0.000 E(NOE )=34.940 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 67 ------ stepsize= 0.0002 ----------------------- | Etotal =-18715.435 grad(E)=0.657 E(BOND)=601.553 E(ANGL)=231.716 | | E(DIHE)=2254.514 E(IMPR)=57.265 E(VDW )=1750.968 E(ELEC)=-23648.461 | | E(HARM)=0.000 E(CDIH)=2.043 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= 68 ------ stepsize= 0.0002 ----------------------- | Etotal =-18715.968 grad(E)=0.905 E(BOND)=601.950 E(ANGL)=231.626 | | E(DIHE)=2254.473 E(IMPR)=57.634 E(VDW )=1752.265 E(ELEC)=-23650.926 | | E(HARM)=0.000 E(CDIH)=2.013 E(NCS )=0.000 E(NOE )=34.996 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 69 ------ stepsize= 0.0003 ----------------------- | Etotal =-18717.811 grad(E)=1.188 E(BOND)=602.771 E(ANGL)=231.457 | | E(DIHE)=2254.541 E(IMPR)=57.617 E(VDW )=1754.950 E(ELEC)=-23656.131 | | E(HARM)=0.000 E(CDIH)=1.954 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= 70 ------ stepsize= 0.0000 ----------------------- | Etotal =-18717.826 grad(E)=1.087 E(BOND)=602.664 E(ANGL)=231.446 | | E(DIHE)=2254.533 E(IMPR)=57.524 E(VDW )=1754.722 E(ELEC)=-23655.699 | | E(HARM)=0.000 E(CDIH)=1.958 E(NCS )=0.000 E(NOE )=35.027 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 71 ------ stepsize= 0.0002 ----------------------- | Etotal =-18719.137 grad(E)=1.283 E(BOND)=603.485 E(ANGL)=231.307 | | E(DIHE)=2254.637 E(IMPR)=57.528 E(VDW )=1757.365 E(ELEC)=-23660.448 | | E(HARM)=0.000 E(CDIH)=1.946 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 | ------------------------------------------------------------------------------- --------------- cycle= 72 ------ stepsize= 0.0000 ----------------------- | Etotal =-18719.262 grad(E)=0.959 E(BOND)=603.229 E(ANGL)=231.288 | | E(DIHE)=2254.611 E(IMPR)=57.238 E(VDW )=1756.754 E(ELEC)=-23659.368 | | E(HARM)=0.000 E(CDIH)=1.947 E(NCS )=0.000 E(NOE )=35.039 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 73 ------ stepsize= 0.0002 ----------------------- | Etotal =-18720.823 grad(E)=0.637 E(BOND)=603.253 E(ANGL)=230.986 | | E(DIHE)=2254.697 E(IMPR)=56.810 E(VDW )=1758.387 E(ELEC)=-23661.952 | | E(HARM)=0.000 E(CDIH)=1.975 E(NCS )=0.000 E(NOE )=35.022 | | 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= 74 ------ stepsize= 0.0001 ----------------------- | Etotal =-18721.118 grad(E)=0.846 E(BOND)=603.485 E(ANGL)=230.922 | | E(DIHE)=2254.770 E(IMPR)=56.863 E(VDW )=1759.490 E(ELEC)=-23663.661 | | E(HARM)=0.000 E(CDIH)=1.999 E(NCS )=0.000 E(NOE )=35.013 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0003 ----------------------- | Etotal =-18722.536 grad(E)=0.997 E(BOND)=602.986 E(ANGL)=230.375 | | E(DIHE)=2254.902 E(IMPR)=57.050 E(VDW )=1761.703 E(ELEC)=-23666.543 | | E(HARM)=0.000 E(CDIH)=2.021 E(NCS )=0.000 E(NOE )=34.971 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 76 ------ stepsize= 0.0000 ----------------------- | Etotal =-18722.536 grad(E)=0.978 E(BOND)=602.990 E(ANGL)=230.381 | | E(DIHE)=2254.900 E(IMPR)=57.030 E(VDW )=1761.660 E(ELEC)=-23666.489 | | E(HARM)=0.000 E(CDIH)=2.020 E(NCS )=0.000 E(NOE )=34.972 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 77 ------ stepsize= 0.0002 ----------------------- | Etotal =-18724.078 grad(E)=0.760 E(BOND)=602.489 E(ANGL)=229.874 | | E(DIHE)=2255.031 E(IMPR)=56.803 E(VDW )=1763.925 E(ELEC)=-23669.140 | | E(HARM)=0.000 E(CDIH)=2.031 E(NCS )=0.000 E(NOE )=34.908 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 78 ------ stepsize= 0.0000 ----------------------- | Etotal =-18724.090 grad(E)=0.827 E(BOND)=602.476 E(ANGL)=229.848 | | E(DIHE)=2255.045 E(IMPR)=56.853 E(VDW )=1764.145 E(ELEC)=-23669.392 | | E(HARM)=0.000 E(CDIH)=2.033 E(NCS )=0.000 E(NOE )=34.902 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 79 ------ stepsize= 0.0002 ----------------------- | Etotal =-18725.389 grad(E)=0.747 E(BOND)=602.233 E(ANGL)=229.852 | | E(DIHE)=2255.056 E(IMPR)=56.683 E(VDW )=1765.996 E(ELEC)=-23672.070 | | E(HARM)=0.000 E(CDIH)=2.032 E(NCS )=0.000 E(NOE )=34.828 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 80 ------ stepsize= 0.0000 ----------------------- | Etotal =-18725.427 grad(E)=0.883 E(BOND)=602.237 E(ANGL)=229.888 | | E(DIHE)=2255.061 E(IMPR)=56.774 E(VDW )=1766.376 E(ELEC)=-23672.611 | | E(HARM)=0.000 E(CDIH)=2.034 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= 81 ------ stepsize= 0.0002 ----------------------- | Etotal =-18726.546 grad(E)=0.855 E(BOND)=602.312 E(ANGL)=230.170 | | E(DIHE)=2254.850 E(IMPR)=56.862 E(VDW )=1768.663 E(ELEC)=-23676.179 | | E(HARM)=0.000 E(CDIH)=2.067 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 | ------------------------------------------------------------------------------- --------------- cycle= 82 ------ stepsize= 0.0000 ----------------------- | Etotal =-18726.577 grad(E)=0.724 E(BOND)=602.260 E(ANGL)=230.103 | | E(DIHE)=2254.879 E(IMPR)=56.738 E(VDW )=1768.337 E(ELEC)=-23675.678 | | E(HARM)=0.000 E(CDIH)=2.061 E(NCS )=0.000 E(NOE )=34.724 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 83 ------ stepsize= 0.0002 ----------------------- | Etotal =-18727.733 grad(E)=0.522 E(BOND)=602.073 E(ANGL)=230.032 | | E(DIHE)=2254.870 E(IMPR)=56.600 E(VDW )=1769.610 E(ELEC)=-23677.649 | | E(HARM)=0.000 E(CDIH)=2.066 E(NCS )=0.000 E(NOE )=34.664 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 84 ------ stepsize= 0.0002 ----------------------- | Etotal =-18728.104 grad(E)=0.752 E(BOND)=602.145 E(ANGL)=230.123 | | E(DIHE)=2254.877 E(IMPR)=56.751 E(VDW )=1770.868 E(ELEC)=-23679.560 | | E(HARM)=0.000 E(CDIH)=2.083 E(NCS )=0.000 E(NOE )=34.608 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 85 ------ stepsize= 0.0004 ----------------------- | Etotal =-18729.578 grad(E)=0.837 E(BOND)=602.190 E(ANGL)=229.856 | | E(DIHE)=2254.874 E(IMPR)=56.932 E(VDW )=1773.414 E(ELEC)=-23683.442 | | E(HARM)=0.000 E(CDIH)=2.087 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= 86 ------ stepsize= 0.0000 ----------------------- | Etotal =-18729.579 grad(E)=0.808 E(BOND)=602.174 E(ANGL)=229.856 | | E(DIHE)=2254.873 E(IMPR)=56.901 E(VDW )=1773.326 E(ELEC)=-23683.309 | | E(HARM)=0.000 E(CDIH)=2.087 E(NCS )=0.000 E(NOE )=34.513 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 87 ------ stepsize= 0.0003 ----------------------- | Etotal =-18730.731 grad(E)=1.074 E(BOND)=602.745 E(ANGL)=229.980 | | E(DIHE)=2254.587 E(IMPR)=57.140 E(VDW )=1775.901 E(ELEC)=-23687.590 | | E(HARM)=0.000 E(CDIH)=2.073 E(NCS )=0.000 E(NOE )=34.433 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 88 ------ stepsize= -0.0001 ----------------------- | Etotal =-18730.789 grad(E)=0.868 E(BOND)=602.582 E(ANGL)=229.920 | | E(DIHE)=2254.637 E(IMPR)=56.942 E(VDW )=1775.431 E(ELEC)=-23686.821 | | E(HARM)=0.000 E(CDIH)=2.073 E(NCS )=0.000 E(NOE )=34.447 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 89 ------ stepsize= 0.0002 ----------------------- | Etotal =-18731.943 grad(E)=0.776 E(BOND)=603.260 E(ANGL)=229.971 | | E(DIHE)=2254.314 E(IMPR)=57.154 E(VDW )=1777.604 E(ELEC)=-23690.715 | | E(HARM)=0.000 E(CDIH)=2.074 E(NCS )=0.000 E(NOE )=34.394 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 90 ------ stepsize= 0.0000 ----------------------- | Etotal =-18731.946 grad(E)=0.742 E(BOND)=603.220 E(ANGL)=229.961 | | E(DIHE)=2254.327 E(IMPR)=57.114 E(VDW )=1777.508 E(ELEC)=-23690.545 | | E(HARM)=0.000 E(CDIH)=2.074 E(NCS )=0.000 E(NOE )=34.396 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 91 ------ stepsize= 0.0002 ----------------------- | Etotal =-18733.069 grad(E)=0.597 E(BOND)=603.563 E(ANGL)=229.989 | | E(DIHE)=2254.298 E(IMPR)=57.175 E(VDW )=1779.035 E(ELEC)=-23693.589 | | E(HARM)=0.000 E(CDIH)=2.085 E(NCS )=0.000 E(NOE )=34.376 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 92 ------ stepsize= 0.0001 ----------------------- | Etotal =-18733.202 grad(E)=0.810 E(BOND)=603.846 E(ANGL)=230.078 | | E(DIHE)=2254.289 E(IMPR)=57.398 E(VDW )=1779.783 E(ELEC)=-23695.056 | | E(HARM)=0.000 E(CDIH)=2.094 E(NCS )=0.000 E(NOE )=34.368 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 93 ------ stepsize= 0.0003 ----------------------- | Etotal =-18733.942 grad(E)=1.093 E(BOND)=604.385 E(ANGL)=230.146 | | E(DIHE)=2254.300 E(IMPR)=57.717 E(VDW )=1782.143 E(ELEC)=-23699.107 | | E(HARM)=0.000 E(CDIH)=2.107 E(NCS )=0.000 E(NOE )=34.366 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 94 ------ stepsize= -0.0001 ----------------------- | Etotal =-18734.093 grad(E)=0.737 E(BOND)=604.166 E(ANGL)=230.086 | | E(DIHE)=2254.294 E(IMPR)=57.374 E(VDW )=1781.449 E(ELEC)=-23697.929 | | E(HARM)=0.000 E(CDIH)=2.103 E(NCS )=0.000 E(NOE )=34.366 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 95 ------ stepsize= 0.0002 ----------------------- | Etotal =-18735.120 grad(E)=0.570 E(BOND)=604.008 E(ANGL)=229.869 | | E(DIHE)=2254.312 E(IMPR)=57.192 E(VDW )=1782.856 E(ELEC)=-23699.802 | | E(HARM)=0.000 E(CDIH)=2.080 E(NCS )=0.000 E(NOE )=34.365 | | 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= 96 ------ stepsize= 0.0001 ----------------------- | Etotal =-18735.318 grad(E)=0.813 E(BOND)=604.050 E(ANGL)=229.822 | | E(DIHE)=2254.329 E(IMPR)=57.286 E(VDW )=1783.815 E(ELEC)=-23701.055 | | E(HARM)=0.000 E(CDIH)=2.069 E(NCS )=0.000 E(NOE )=34.366 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 97 ------ stepsize= 0.0002 ----------------------- | Etotal =-18735.965 grad(E)=1.188 E(BOND)=604.008 E(ANGL)=229.842 | | E(DIHE)=2254.335 E(IMPR)=57.510 E(VDW )=1786.239 E(ELEC)=-23704.302 | | E(HARM)=0.000 E(CDIH)=2.046 E(NCS )=0.000 E(NOE )=34.356 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 98 ------ stepsize= -0.0001 ----------------------- | Etotal =-18736.150 grad(E)=0.764 E(BOND)=603.969 E(ANGL)=229.798 | | E(DIHE)=2254.332 E(IMPR)=57.149 E(VDW )=1785.455 E(ELEC)=-23703.264 | | E(HARM)=0.000 E(CDIH)=2.052 E(NCS )=0.000 E(NOE )=34.359 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 99 ------ stepsize= 0.0002 ----------------------- | Etotal =-18737.236 grad(E)=0.495 E(BOND)=603.838 E(ANGL)=229.785 | | E(DIHE)=2254.206 E(IMPR)=57.054 E(VDW )=1786.923 E(ELEC)=-23705.426 | | E(HARM)=0.000 E(CDIH)=2.048 E(NCS )=0.000 E(NOE )=34.337 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0002 ----------------------- | Etotal =-18737.559 grad(E)=0.638 E(BOND)=603.960 E(ANGL)=229.929 | | E(DIHE)=2254.099 E(IMPR)=57.197 E(VDW )=1788.288 E(ELEC)=-23707.402 | | E(HARM)=0.000 E(CDIH)=2.050 E(NCS )=0.000 E(NOE )=34.319 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 101 ------ stepsize= 0.0003 ----------------------- | Etotal =-18738.664 grad(E)=0.677 E(BOND)=603.914 E(ANGL)=229.683 | | E(DIHE)=2254.126 E(IMPR)=57.518 E(VDW )=1790.277 E(ELEC)=-23710.580 | | E(HARM)=0.000 E(CDIH)=2.080 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= 102 ------ stepsize= 0.0000 ----------------------- | Etotal =-18738.682 grad(E)=0.769 E(BOND)=603.946 E(ANGL)=229.674 | | E(DIHE)=2254.132 E(IMPR)=57.633 E(VDW )=1790.567 E(ELEC)=-23711.037 | | E(HARM)=0.000 E(CDIH)=2.085 E(NCS )=0.000 E(NOE )=34.319 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 103 ------ stepsize= 0.0003 ----------------------- | Etotal =-18739.299 grad(E)=1.064 E(BOND)=603.975 E(ANGL)=229.355 | | E(DIHE)=2254.375 E(IMPR)=58.058 E(VDW )=1792.922 E(ELEC)=-23714.400 | | E(HARM)=0.000 E(CDIH)=2.087 E(NCS )=0.000 E(NOE )=34.328 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 104 ------ stepsize= -0.0001 ----------------------- | Etotal =-18739.457 grad(E)=0.694 E(BOND)=603.907 E(ANGL)=229.412 | | E(DIHE)=2254.298 E(IMPR)=57.689 E(VDW )=1792.184 E(ELEC)=-23713.357 | | E(HARM)=0.000 E(CDIH)=2.085 E(NCS )=0.000 E(NOE )=34.325 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 105 ------ stepsize= 0.0002 ----------------------- | Etotal =-18740.306 grad(E)=0.476 E(BOND)=603.714 E(ANGL)=229.280 | | E(DIHE)=2254.316 E(IMPR)=57.473 E(VDW )=1793.533 E(ELEC)=-23715.003 | | E(HARM)=0.000 E(CDIH)=2.055 E(NCS )=0.000 E(NOE )=34.325 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 106 ------ stepsize= 0.0001 ----------------------- | Etotal =-18740.422 grad(E)=0.627 E(BOND)=603.697 E(ANGL)=229.272 | | E(DIHE)=2254.331 E(IMPR)=57.527 E(VDW )=1794.257 E(ELEC)=-23715.876 | | E(HARM)=0.000 E(CDIH)=2.042 E(NCS )=0.000 E(NOE )=34.326 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 107 ------ stepsize= 0.0003 ----------------------- | Etotal =-18741.442 grad(E)=0.511 E(BOND)=603.646 E(ANGL)=229.365 | | E(DIHE)=2253.997 E(IMPR)=57.488 E(VDW )=1795.966 E(ELEC)=-23718.237 | | E(HARM)=0.000 E(CDIH)=2.029 E(NCS )=0.000 E(NOE )=34.302 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 108 ------ stepsize= 0.0001 ----------------------- | Etotal =-18741.537 grad(E)=0.673 E(BOND)=603.726 E(ANGL)=229.465 | | E(DIHE)=2253.865 E(IMPR)=57.615 E(VDW )=1796.680 E(ELEC)=-23719.208 | | E(HARM)=0.000 E(CDIH)=2.026 E(NCS )=0.000 E(NOE )=34.293 | | 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= 109 ------ stepsize= 0.0003 ----------------------- | Etotal =-18742.320 grad(E)=0.944 E(BOND)=604.167 E(ANGL)=229.668 | | E(DIHE)=2253.973 E(IMPR)=57.752 E(VDW )=1799.123 E(ELEC)=-23723.297 | | E(HARM)=0.000 E(CDIH)=2.046 E(NCS )=0.000 E(NOE )=34.248 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= -0.0001 ----------------------- | Etotal =-18742.396 grad(E)=0.712 E(BOND)=604.012 E(ANGL)=229.583 | | E(DIHE)=2253.947 E(IMPR)=57.567 E(VDW )=1798.557 E(ELEC)=-23722.360 | | E(HARM)=0.000 E(CDIH)=2.041 E(NCS )=0.000 E(NOE )=34.258 | | 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= 111 ------ stepsize= 0.0002 ----------------------- | Etotal =-18743.341 grad(E)=0.556 E(BOND)=604.560 E(ANGL)=229.849 | | E(DIHE)=2254.113 E(IMPR)=57.284 E(VDW )=1800.373 E(ELEC)=-23725.789 | | E(HARM)=0.000 E(CDIH)=2.046 E(NCS )=0.000 E(NOE )=34.222 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 112 ------ stepsize= 0.0000 ----------------------- | Etotal =-18743.351 grad(E)=0.614 E(BOND)=604.646 E(ANGL)=229.896 | | E(DIHE)=2254.132 E(IMPR)=57.302 E(VDW )=1800.577 E(ELEC)=-23726.170 | | E(HARM)=0.000 E(CDIH)=2.048 E(NCS )=0.000 E(NOE )=34.218 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 113 ------ stepsize= 0.0002 ----------------------- | Etotal =-18744.260 grad(E)=0.524 E(BOND)=604.861 E(ANGL)=229.820 | | E(DIHE)=2254.068 E(IMPR)=57.270 E(VDW )=1801.991 E(ELEC)=-23728.472 | | E(HARM)=0.000 E(CDIH)=2.024 E(NCS )=0.000 E(NOE )=34.179 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 114 ------ stepsize= 0.0001 ----------------------- | Etotal =-18744.351 grad(E)=0.701 E(BOND)=605.039 E(ANGL)=229.848 | | E(DIHE)=2254.043 E(IMPR)=57.396 E(VDW )=1802.612 E(ELEC)=-23729.468 | | E(HARM)=0.000 E(CDIH)=2.016 E(NCS )=0.000 E(NOE )=34.163 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 115 ------ stepsize= 0.0003 ----------------------- | Etotal =-18744.754 grad(E)=1.138 E(BOND)=605.553 E(ANGL)=229.754 | | E(DIHE)=2254.082 E(IMPR)=57.662 E(VDW )=1804.628 E(ELEC)=-23732.588 | | E(HARM)=0.000 E(CDIH)=2.035 E(NCS )=0.000 E(NOE )=34.121 | | 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= 116 ------ stepsize= -0.0001 ----------------------- | Etotal =-18744.978 grad(E)=0.662 E(BOND)=605.305 E(ANGL)=229.748 | | E(DIHE)=2254.066 E(IMPR)=57.296 E(VDW )=1803.868 E(ELEC)=-23731.425 | | E(HARM)=0.000 E(CDIH)=2.027 E(NCS )=0.000 E(NOE )=34.136 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 117 ------ stepsize= 0.0002 ----------------------- | Etotal =-18745.717 grad(E)=0.463 E(BOND)=605.521 E(ANGL)=229.561 | | E(DIHE)=2254.099 E(IMPR)=57.109 E(VDW )=1804.988 E(ELEC)=-23733.173 | | E(HARM)=0.000 E(CDIH)=2.054 E(NCS )=0.000 E(NOE )=34.124 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 118 ------ stepsize= 0.0001 ----------------------- | Etotal =-18745.808 grad(E)=0.608 E(BOND)=605.708 E(ANGL)=229.513 | | E(DIHE)=2254.117 E(IMPR)=57.153 E(VDW )=1805.550 E(ELEC)=-23734.039 | | E(HARM)=0.000 E(CDIH)=2.070 E(NCS )=0.000 E(NOE )=34.119 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 119 ------ stepsize= 0.0003 ----------------------- | Etotal =-18746.527 grad(E)=0.704 E(BOND)=606.065 E(ANGL)=229.508 | | E(DIHE)=2254.151 E(IMPR)=57.099 E(VDW )=1806.978 E(ELEC)=-23736.551 | | E(HARM)=0.000 E(CDIH)=2.057 E(NCS )=0.000 E(NOE )=34.165 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= 0.0000 ----------------------- | Etotal =-18746.527 grad(E)=0.720 E(BOND)=606.077 E(ANGL)=229.510 | | E(DIHE)=2254.152 E(IMPR)=57.108 E(VDW )=1807.011 E(ELEC)=-23736.608 | | E(HARM)=0.000 E(CDIH)=2.056 E(NCS )=0.000 E(NOE )=34.166 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 121 ------ stepsize= 0.0002 ----------------------- | Etotal =-18747.263 grad(E)=0.623 E(BOND)=606.329 E(ANGL)=229.671 | | E(DIHE)=2254.198 E(IMPR)=56.986 E(VDW )=1808.478 E(ELEC)=-23739.194 | | E(HARM)=0.000 E(CDIH)=2.018 E(NCS )=0.000 E(NOE )=34.251 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 122 ------ stepsize= 0.0000 ----------------------- | Etotal =-18747.264 grad(E)=0.638 E(BOND)=606.338 E(ANGL)=229.677 | | E(DIHE)=2254.199 E(IMPR)=56.994 E(VDW )=1808.513 E(ELEC)=-23739.255 | | E(HARM)=0.000 E(CDIH)=2.017 E(NCS )=0.000 E(NOE )=34.253 | | 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= 123 ------ stepsize= 0.0002 ----------------------- | Etotal =-18748.077 grad(E)=0.430 E(BOND)=606.157 E(ANGL)=229.619 | | E(DIHE)=2254.050 E(IMPR)=57.031 E(VDW )=1809.695 E(ELEC)=-23740.980 | | E(HARM)=0.000 E(CDIH)=2.006 E(NCS )=0.000 E(NOE )=34.345 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 124 ------ stepsize= 0.0001 ----------------------- | Etotal =-18748.243 grad(E)=0.577 E(BOND)=606.151 E(ANGL)=229.658 | | E(DIHE)=2253.952 E(IMPR)=57.233 E(VDW )=1810.532 E(ELEC)=-23742.180 | | E(HARM)=0.000 E(CDIH)=2.002 E(NCS )=0.000 E(NOE )=34.410 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0003 ----------------------- | Etotal =-18749.095 grad(E)=0.606 E(BOND)=605.544 E(ANGL)=229.417 | | E(DIHE)=2253.804 E(IMPR)=57.296 E(VDW )=1812.220 E(ELEC)=-23743.953 | | E(HARM)=0.000 E(CDIH)=2.060 E(NCS )=0.000 E(NOE )=34.516 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 126 ------ stepsize= 0.0000 ----------------------- | Etotal =-18749.097 grad(E)=0.643 E(BOND)=605.521 E(ANGL)=229.413 | | E(DIHE)=2253.796 E(IMPR)=57.323 E(VDW )=1812.325 E(ELEC)=-23744.061 | | E(HARM)=0.000 E(CDIH)=2.064 E(NCS )=0.000 E(NOE )=34.523 | | 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= 127 ------ stepsize= 0.0003 ----------------------- | Etotal =-18749.562 grad(E)=0.851 E(BOND)=605.139 E(ANGL)=229.297 | | E(DIHE)=2253.802 E(IMPR)=57.270 E(VDW )=1814.229 E(ELEC)=-23745.979 | | E(HARM)=0.000 E(CDIH)=2.076 E(NCS )=0.000 E(NOE )=34.606 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 128 ------ stepsize= -0.0001 ----------------------- | Etotal =-18749.684 grad(E)=0.550 E(BOND)=605.212 E(ANGL)=229.299 | | E(DIHE)=2253.798 E(IMPR)=57.109 E(VDW )=1813.628 E(ELEC)=-23745.381 | | E(HARM)=0.000 E(CDIH)=2.072 E(NCS )=0.000 E(NOE )=34.579 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 129 ------ stepsize= 0.0002 ----------------------- | Etotal =-18750.312 grad(E)=0.413 E(BOND)=605.193 E(ANGL)=229.418 | | E(DIHE)=2253.743 E(IMPR)=56.979 E(VDW )=1814.627 E(ELEC)=-23746.910 | | E(HARM)=0.000 E(CDIH)=2.034 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= 130 ------ stepsize= 0.0002 ----------------------- | Etotal =-18750.469 grad(E)=0.600 E(BOND)=605.294 E(ANGL)=229.587 | | E(DIHE)=2253.701 E(IMPR)=57.017 E(VDW )=1815.445 E(ELEC)=-23748.146 | | E(HARM)=0.000 E(CDIH)=2.008 E(NCS )=0.000 E(NOE )=34.625 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 131 ------ stepsize= 0.0003 ----------------------- | Etotal =-18750.829 grad(E)=0.984 E(BOND)=605.637 E(ANGL)=229.688 | | E(DIHE)=2253.574 E(IMPR)=57.470 E(VDW )=1817.325 E(ELEC)=-23751.213 | | E(HARM)=0.000 E(CDIH)=2.035 E(NCS )=0.000 E(NOE )=34.654 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 132 ------ stepsize= -0.0001 ----------------------- | Etotal =-18750.978 grad(E)=0.603 E(BOND)=605.477 E(ANGL)=229.625 | | E(DIHE)=2253.618 E(IMPR)=57.112 E(VDW )=1816.661 E(ELEC)=-23750.138 | | E(HARM)=0.000 E(CDIH)=2.025 E(NCS )=0.000 E(NOE )=34.643 | | 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= 133 ------ stepsize= 0.0002 ----------------------- | Etotal =-18751.688 grad(E)=0.386 E(BOND)=605.588 E(ANGL)=229.465 | | E(DIHE)=2253.662 E(IMPR)=56.948 E(VDW )=1817.874 E(ELEC)=-23751.970 | | E(HARM)=0.000 E(CDIH)=2.094 E(NCS )=0.000 E(NOE )=34.653 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 134 ------ stepsize= 0.0001 ----------------------- | Etotal =-18751.817 grad(E)=0.500 E(BOND)=605.775 E(ANGL)=229.441 | | E(DIHE)=2253.693 E(IMPR)=56.955 E(VDW )=1818.667 E(ELEC)=-23753.152 | | E(HARM)=0.000 E(CDIH)=2.143 E(NCS )=0.000 E(NOE )=34.661 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 135 ------ stepsize= 0.0003 ----------------------- | Etotal =-18752.520 grad(E)=0.480 E(BOND)=605.767 E(ANGL)=228.952 | | E(DIHE)=2253.738 E(IMPR)=57.055 E(VDW )=1820.026 E(ELEC)=-23754.820 | | E(HARM)=0.000 E(CDIH)=2.116 E(NCS )=0.000 E(NOE )=34.646 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 136 ------ stepsize= 0.0001 ----------------------- | Etotal =-18752.554 grad(E)=0.597 E(BOND)=605.815 E(ANGL)=228.850 | | E(DIHE)=2253.753 E(IMPR)=57.150 E(VDW )=1820.405 E(ELEC)=-23755.280 | | E(HARM)=0.000 E(CDIH)=2.111 E(NCS )=0.000 E(NOE )=34.642 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 137 ------ stepsize= 0.0003 ----------------------- | Etotal =-18752.971 grad(E)=0.834 E(BOND)=606.305 E(ANGL)=228.453 | | E(DIHE)=2253.817 E(IMPR)=57.364 E(VDW )=1822.158 E(ELEC)=-23757.766 | | E(HARM)=0.000 E(CDIH)=2.101 E(NCS )=0.000 E(NOE )=34.597 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 138 ------ stepsize= -0.0001 ----------------------- | Etotal =-18753.068 grad(E)=0.553 E(BOND)=606.118 E(ANGL)=228.546 | | E(DIHE)=2253.796 E(IMPR)=57.150 E(VDW )=1821.624 E(ELEC)=-23757.016 | | E(HARM)=0.000 E(CDIH)=2.103 E(NCS )=0.000 E(NOE )=34.610 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0002 ----------------------- | Etotal =-18753.636 grad(E)=0.450 E(BOND)=606.553 E(ANGL)=228.461 | | E(DIHE)=2253.800 E(IMPR)=57.095 E(VDW )=1822.655 E(ELEC)=-23758.901 | | E(HARM)=0.000 E(CDIH)=2.139 E(NCS )=0.000 E(NOE )=34.563 | | 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= 140 ------ stepsize= 0.0001 ----------------------- | Etotal =-18753.686 grad(E)=0.588 E(BOND)=606.772 E(ANGL)=228.458 | | E(DIHE)=2253.803 E(IMPR)=57.163 E(VDW )=1823.067 E(ELEC)=-23759.648 | | E(HARM)=0.000 E(CDIH)=2.155 E(NCS )=0.000 E(NOE )=34.545 | | 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= 141 ------ stepsize= 0.0002 ----------------------- | Etotal =-18754.085 grad(E)=0.766 E(BOND)=607.402 E(ANGL)=228.553 | | E(DIHE)=2253.802 E(IMPR)=57.213 E(VDW )=1824.513 E(ELEC)=-23762.239 | | E(HARM)=0.000 E(CDIH)=2.195 E(NCS )=0.000 E(NOE )=34.475 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 142 ------ stepsize= -0.0001 ----------------------- | Etotal =-18754.142 grad(E)=0.545 E(BOND)=607.210 E(ANGL)=228.509 | | E(DIHE)=2253.802 E(IMPR)=57.090 E(VDW )=1824.133 E(ELEC)=-23761.564 | | E(HARM)=0.000 E(CDIH)=2.184 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= 143 ------ stepsize= 0.0002 ----------------------- | Etotal =-18754.658 grad(E)=0.388 E(BOND)=607.262 E(ANGL)=228.462 | | E(DIHE)=2253.876 E(IMPR)=56.951 E(VDW )=1825.037 E(ELEC)=-23762.851 | | E(HARM)=0.000 E(CDIH)=2.160 E(NCS )=0.000 E(NOE )=34.444 | | 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= 144 ------ stepsize= 0.0001 ----------------------- | Etotal =-18754.718 grad(E)=0.509 E(BOND)=607.335 E(ANGL)=228.469 | | E(DIHE)=2253.915 E(IMPR)=56.984 E(VDW )=1825.474 E(ELEC)=-23763.467 | | E(HARM)=0.000 E(CDIH)=2.151 E(NCS )=0.000 E(NOE )=34.421 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 145 ------ stepsize= 0.0003 ----------------------- | Etotal =-18755.283 grad(E)=0.493 E(BOND)=607.129 E(ANGL)=228.292 | | E(DIHE)=2253.955 E(IMPR)=57.013 E(VDW )=1826.581 E(ELEC)=-23764.728 | | E(HARM)=0.000 E(CDIH)=2.114 E(NCS )=0.000 E(NOE )=34.361 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 146 ------ stepsize= 0.0000 ----------------------- | Etotal =-18755.290 grad(E)=0.553 E(BOND)=607.118 E(ANGL)=228.280 | | E(DIHE)=2253.962 E(IMPR)=57.051 E(VDW )=1826.725 E(ELEC)=-23764.890 | | E(HARM)=0.000 E(CDIH)=2.110 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= 147 ------ stepsize= 0.0002 ----------------------- | Etotal =-18755.717 grad(E)=0.708 E(BOND)=606.948 E(ANGL)=228.203 | | E(DIHE)=2253.820 E(IMPR)=57.313 E(VDW )=1827.920 E(ELEC)=-23766.334 | | E(HARM)=0.000 E(CDIH)=2.115 E(NCS )=0.000 E(NOE )=34.298 | | 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= 148 ------ stepsize= -0.0001 ----------------------- | Etotal =-18755.746 grad(E)=0.555 E(BOND)=606.962 E(ANGL)=228.205 | | E(DIHE)=2253.848 E(IMPR)=57.183 E(VDW )=1827.676 E(ELEC)=-23766.043 | | E(HARM)=0.000 E(CDIH)=2.114 E(NCS )=0.000 E(NOE )=34.309 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 149 ------ stepsize= 0.0002 ----------------------- | Etotal =-18756.323 grad(E)=0.369 E(BOND)=606.973 E(ANGL)=228.269 | | E(DIHE)=2253.742 E(IMPR)=57.152 E(VDW )=1828.602 E(ELEC)=-23767.489 | | E(HARM)=0.000 E(CDIH)=2.147 E(NCS )=0.000 E(NOE )=34.281 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0001 ----------------------- | Etotal =-18756.367 grad(E)=0.461 E(BOND)=607.026 E(ANGL)=228.324 | | E(DIHE)=2253.706 E(IMPR)=57.215 E(VDW )=1828.939 E(ELEC)=-23768.009 | | E(HARM)=0.000 E(CDIH)=2.161 E(NCS )=0.000 E(NOE )=34.272 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 151 ------ stepsize= 0.0003 ----------------------- | Etotal =-18756.933 grad(E)=0.363 E(BOND)=607.017 E(ANGL)=228.443 | | E(DIHE)=2253.648 E(IMPR)=57.240 E(VDW )=1829.768 E(ELEC)=-23769.450 | | E(HARM)=0.000 E(CDIH)=2.136 E(NCS )=0.000 E(NOE )=34.266 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 152 ------ stepsize= 0.0001 ----------------------- | Etotal =-18757.002 grad(E)=0.491 E(BOND)=607.085 E(ANGL)=228.545 | | E(DIHE)=2253.623 E(IMPR)=57.333 E(VDW )=1830.182 E(ELEC)=-23770.161 | | E(HARM)=0.000 E(CDIH)=2.126 E(NCS )=0.000 E(NOE )=34.264 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 153 ------ stepsize= 0.0003 ----------------------- | Etotal =-18757.338 grad(E)=0.849 E(BOND)=606.979 E(ANGL)=228.663 | | E(DIHE)=2253.455 E(IMPR)=57.692 E(VDW )=1831.334 E(ELEC)=-23771.846 | | E(HARM)=0.000 E(CDIH)=2.123 E(NCS )=0.000 E(NOE )=34.262 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 154 ------ stepsize= -0.0001 ----------------------- | Etotal =-18757.434 grad(E)=0.555 E(BOND)=606.975 E(ANGL)=228.600 | | E(DIHE)=2253.508 E(IMPR)=57.445 E(VDW )=1830.962 E(ELEC)=-23771.308 | | E(HARM)=0.000 E(CDIH)=2.123 E(NCS )=0.000 E(NOE )=34.263 | | 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= 155 ------ stepsize= 0.0002 ----------------------- | Etotal =-18757.925 grad(E)=0.417 E(BOND)=606.845 E(ANGL)=228.608 | | E(DIHE)=2253.449 E(IMPR)=57.360 E(VDW )=1831.729 E(ELEC)=-23772.310 | | E(HARM)=0.000 E(CDIH)=2.136 E(NCS )=0.000 E(NOE )=34.257 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 156 ------ stepsize= 0.0000 ----------------------- | Etotal =-18757.935 grad(E)=0.475 E(BOND)=606.841 E(ANGL)=228.620 | | E(DIHE)=2253.440 E(IMPR)=57.384 E(VDW )=1831.853 E(ELEC)=-23772.470 | | E(HARM)=0.000 E(CDIH)=2.139 E(NCS )=0.000 E(NOE )=34.257 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 157 ------ stepsize= 0.0002 ----------------------- | Etotal =-18758.411 grad(E)=0.374 E(BOND)=606.870 E(ANGL)=228.643 | | E(DIHE)=2253.407 E(IMPR)=57.293 E(VDW )=1832.521 E(ELEC)=-23773.532 | | E(HARM)=0.000 E(CDIH)=2.136 E(NCS )=0.000 E(NOE )=34.251 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 158 ------ stepsize= 0.0001 ----------------------- | Etotal =-18758.460 grad(E)=0.494 E(BOND)=606.927 E(ANGL)=228.680 | | E(DIHE)=2253.396 E(IMPR)=57.330 E(VDW )=1832.817 E(ELEC)=-23773.995 | | E(HARM)=0.000 E(CDIH)=2.136 E(NCS )=0.000 E(NOE )=34.248 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 159 ------ stepsize= 0.0003 ----------------------- | Etotal =-18758.810 grad(E)=0.652 E(BOND)=607.319 E(ANGL)=228.955 | | E(DIHE)=2253.283 E(IMPR)=57.424 E(VDW )=1833.823 E(ELEC)=-23775.997 | | E(HARM)=0.000 E(CDIH)=2.121 E(NCS )=0.000 E(NOE )=34.262 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= -0.0001 ----------------------- | Etotal =-18758.854 grad(E)=0.473 E(BOND)=607.196 E(ANGL)=228.869 | | E(DIHE)=2253.310 E(IMPR)=57.316 E(VDW )=1833.570 E(ELEC)=-23775.498 | | E(HARM)=0.000 E(CDIH)=2.124 E(NCS )=0.000 E(NOE )=34.259 | | 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= 161 ------ stepsize= 0.0002 ----------------------- | Etotal =-18759.302 grad(E)=0.354 E(BOND)=607.419 E(ANGL)=228.910 | | E(DIHE)=2253.330 E(IMPR)=57.217 E(VDW )=1834.281 E(ELEC)=-23776.880 | | E(HARM)=0.000 E(CDIH)=2.129 E(NCS )=0.000 E(NOE )=34.292 | | 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= 162 ------ stepsize= 0.0001 ----------------------- | Etotal =-18759.334 grad(E)=0.445 E(BOND)=607.532 E(ANGL)=228.947 | | E(DIHE)=2253.340 E(IMPR)=57.242 E(VDW )=1834.532 E(ELEC)=-23777.360 | | E(HARM)=0.000 E(CDIH)=2.131 E(NCS )=0.000 E(NOE )=34.304 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 163 ------ stepsize= 0.0003 ----------------------- | Etotal =-18759.772 grad(E)=0.528 E(BOND)=607.637 E(ANGL)=228.777 | | E(DIHE)=2253.305 E(IMPR)=57.182 E(VDW )=1835.331 E(ELEC)=-23778.532 | | E(HARM)=0.000 E(CDIH)=2.166 E(NCS )=0.000 E(NOE )=34.361 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 164 ------ stepsize= 0.0000 ----------------------- | Etotal =-18759.772 grad(E)=0.542 E(BOND)=607.643 E(ANGL)=228.774 | | E(DIHE)=2253.304 E(IMPR)=57.187 E(VDW )=1835.354 E(ELEC)=-23778.564 | | E(HARM)=0.000 E(CDIH)=2.167 E(NCS )=0.000 E(NOE )=34.363 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 165 ------ stepsize= 0.0002 ----------------------- | Etotal =-18760.064 grad(E)=0.618 E(BOND)=607.733 E(ANGL)=228.617 | | E(DIHE)=2253.179 E(IMPR)=57.206 E(VDW )=1836.132 E(ELEC)=-23779.547 | | E(HARM)=0.000 E(CDIH)=2.193 E(NCS )=0.000 E(NOE )=34.424 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 166 ------ stepsize= 0.0000 ----------------------- | Etotal =-18760.101 grad(E)=0.442 E(BOND)=607.692 E(ANGL)=228.644 | | E(DIHE)=2253.210 E(IMPR)=57.125 E(VDW )=1835.935 E(ELEC)=-23779.301 | | E(HARM)=0.000 E(CDIH)=2.186 E(NCS )=0.000 E(NOE )=34.408 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 167 ------ stepsize= 0.0001 ----------------------- | Etotal =-18760.445 grad(E)=0.317 E(BOND)=607.618 E(ANGL)=228.513 | | E(DIHE)=2253.148 E(IMPR)=57.094 E(VDW )=1836.296 E(ELEC)=-23779.718 | | E(HARM)=0.000 E(CDIH)=2.174 E(NCS )=0.000 E(NOE )=34.430 | | 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= 168 ------ stepsize= 0.0002 ----------------------- | Etotal =-18760.641 grad(E)=0.418 E(BOND)=607.621 E(ANGL)=228.382 | | E(DIHE)=2253.057 E(IMPR)=57.168 E(VDW )=1836.850 E(ELEC)=-23780.343 | | E(HARM)=0.000 E(CDIH)=2.160 E(NCS )=0.000 E(NOE )=34.464 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 169 ------ stepsize= 0.0004 ----------------------- | Etotal =-18761.037 grad(E)=0.619 E(BOND)=607.603 E(ANGL)=228.204 | | E(DIHE)=2253.200 E(IMPR)=57.256 E(VDW )=1837.724 E(ELEC)=-23781.698 | | E(HARM)=0.000 E(CDIH)=2.167 E(NCS )=0.000 E(NOE )=34.509 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 170 ------ stepsize= -0.0001 ----------------------- | Etotal =-18761.051 grad(E)=0.519 E(BOND)=607.588 E(ANGL)=228.220 | | E(DIHE)=2253.177 E(IMPR)=57.200 E(VDW )=1837.586 E(ELEC)=-23781.488 | | E(HARM)=0.000 E(CDIH)=2.165 E(NCS )=0.000 E(NOE )=34.502 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 171 ------ stepsize= 0.0002 ----------------------- | Etotal =-18761.415 grad(E)=0.482 E(BOND)=607.665 E(ANGL)=228.173 | | E(DIHE)=2253.204 E(IMPR)=57.183 E(VDW )=1838.296 E(ELEC)=-23782.639 | | E(HARM)=0.000 E(CDIH)=2.170 E(NCS )=0.000 E(NOE )=34.534 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 172 ------ stepsize= 0.0000 ----------------------- | Etotal =-18761.419 grad(E)=0.432 E(BOND)=607.649 E(ANGL)=228.172 | | E(DIHE)=2253.201 E(IMPR)=57.159 E(VDW )=1838.225 E(ELEC)=-23782.525 | | E(HARM)=0.000 E(CDIH)=2.169 E(NCS )=0.000 E(NOE )=34.530 | | 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= 173 ------ stepsize= 0.0002 ----------------------- | Etotal =-18761.796 grad(E)=0.322 E(BOND)=607.656 E(ANGL)=228.082 | | E(DIHE)=2253.159 E(IMPR)=57.178 E(VDW )=1838.585 E(ELEC)=-23783.146 | | E(HARM)=0.000 E(CDIH)=2.149 E(NCS )=0.000 E(NOE )=34.539 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 174 ------ stepsize= 0.0002 ----------------------- | Etotal =-18761.903 grad(E)=0.468 E(BOND)=607.730 E(ANGL)=228.048 | | E(DIHE)=2253.124 E(IMPR)=57.294 E(VDW )=1838.910 E(ELEC)=-23783.693 | | E(HARM)=0.000 E(CDIH)=2.135 E(NCS )=0.000 E(NOE )=34.548 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0003 ----------------------- | Etotal =-18762.190 grad(E)=0.654 E(BOND)=607.733 E(ANGL)=227.735 | | E(DIHE)=2253.270 E(IMPR)=57.467 E(VDW )=1839.506 E(ELEC)=-23784.586 | | E(HARM)=0.000 E(CDIH)=2.138 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= 176 ------ stepsize= -0.0001 ----------------------- | Etotal =-18762.247 grad(E)=0.448 E(BOND)=607.706 E(ANGL)=227.807 | | E(DIHE)=2253.227 E(IMPR)=57.327 E(VDW )=1839.331 E(ELEC)=-23784.329 | | E(HARM)=0.000 E(CDIH)=2.137 E(NCS )=0.000 E(NOE )=34.547 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 177 ------ stepsize= 0.0002 ----------------------- | Etotal =-18762.640 grad(E)=0.348 E(BOND)=607.674 E(ANGL)=227.588 | | E(DIHE)=2253.382 E(IMPR)=57.263 E(VDW )=1839.689 E(ELEC)=-23784.935 | | E(HARM)=0.000 E(CDIH)=2.162 E(NCS )=0.000 E(NOE )=34.537 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 178 ------ stepsize= 0.0001 ----------------------- | Etotal =-18762.659 grad(E)=0.426 E(BOND)=607.690 E(ANGL)=227.544 | | E(DIHE)=2253.425 E(IMPR)=57.289 E(VDW )=1839.788 E(ELEC)=-23785.101 | | E(HARM)=0.000 E(CDIH)=2.170 E(NCS )=0.000 E(NOE )=34.535 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 662029 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 179 ------ stepsize= 0.0003 ----------------------- | Etotal =-18763.033 grad(E)=0.449 E(BOND)=607.876 E(ANGL)=227.570 | | E(DIHE)=2253.510 E(IMPR)=57.268 E(VDW )=1840.144 E(ELEC)=-23786.085 | | E(HARM)=0.000 E(CDIH)=2.166 E(NCS )=0.000 E(NOE )=34.518 | | 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= 180 ------ stepsize= 0.0000 ----------------------- | Etotal =-18763.033 grad(E)=0.459 E(BOND)=607.883 E(ANGL)=227.572 | | E(DIHE)=2253.512 E(IMPR)=57.273 E(VDW )=1840.152 E(ELEC)=-23786.109 | | E(HARM)=0.000 E(CDIH)=2.166 E(NCS )=0.000 E(NOE )=34.518 | | 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= 181 ------ stepsize= 0.0002 ----------------------- | Etotal =-18763.288 grad(E)=0.617 E(BOND)=608.274 E(ANGL)=227.682 | | E(DIHE)=2253.542 E(IMPR)=57.434 E(VDW )=1840.441 E(ELEC)=-23787.271 | | E(HARM)=0.000 E(CDIH)=2.121 E(NCS )=0.000 E(NOE )=34.490 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 182 ------ stepsize= -0.0001 ----------------------- | Etotal =-18763.317 grad(E)=0.457 E(BOND)=608.163 E(ANGL)=227.645 | | E(DIHE)=2253.534 E(IMPR)=57.334 E(VDW )=1840.370 E(ELEC)=-23786.992 | | E(HARM)=0.000 E(CDIH)=2.131 E(NCS )=0.000 E(NOE )=34.496 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 183 ------ stepsize= 0.0002 ----------------------- | Etotal =-18763.668 grad(E)=0.314 E(BOND)=608.471 E(ANGL)=227.741 | | E(DIHE)=2253.568 E(IMPR)=57.281 E(VDW )=1840.525 E(ELEC)=-23787.810 | | E(HARM)=0.000 E(CDIH)=2.099 E(NCS )=0.000 E(NOE )=34.458 | | 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= 184 ------ stepsize= 0.0001 ----------------------- | Etotal =-18763.690 grad(E)=0.385 E(BOND)=608.594 E(ANGL)=227.787 | | E(DIHE)=2253.579 E(IMPR)=57.311 E(VDW )=1840.575 E(ELEC)=-23788.070 | | E(HARM)=0.000 E(CDIH)=2.089 E(NCS )=0.000 E(NOE )=34.445 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 185 ------ stepsize= 0.0002 ----------------------- | Etotal =-18764.015 grad(E)=0.388 E(BOND)=608.612 E(ANGL)=227.771 | | E(DIHE)=2253.600 E(IMPR)=57.315 E(VDW )=1840.692 E(ELEC)=-23788.503 | | E(HARM)=0.000 E(CDIH)=2.108 E(NCS )=0.000 E(NOE )=34.390 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 186 ------ stepsize= 0.0001 ----------------------- | Etotal =-18764.033 grad(E)=0.488 E(BOND)=608.638 E(ANGL)=227.780 | | E(DIHE)=2253.607 E(IMPR)=57.357 E(VDW )=1840.727 E(ELEC)=-23788.631 | | E(HARM)=0.000 E(CDIH)=2.115 E(NCS )=0.000 E(NOE )=34.374 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 187 ------ stepsize= 0.0002 ----------------------- | Etotal =-18764.327 grad(E)=0.460 E(BOND)=608.614 E(ANGL)=227.788 | | E(DIHE)=2253.594 E(IMPR)=57.347 E(VDW )=1840.921 E(ELEC)=-23789.037 | | E(HARM)=0.000 E(CDIH)=2.149 E(NCS )=0.000 E(NOE )=34.298 | | 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= 188 ------ stepsize= 0.0000 ----------------------- | Etotal =-18764.333 grad(E)=0.399 E(BOND)=608.609 E(ANGL)=227.781 | | E(DIHE)=2253.595 E(IMPR)=57.321 E(VDW )=1840.896 E(ELEC)=-23788.987 | | E(HARM)=0.000 E(CDIH)=2.144 E(NCS )=0.000 E(NOE )=34.307 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 189 ------ stepsize= 0.0002 ----------------------- | Etotal =-18764.642 grad(E)=0.296 E(BOND)=608.557 E(ANGL)=227.909 | | E(DIHE)=2253.562 E(IMPR)=57.208 E(VDW )=1841.057 E(ELEC)=-23789.342 | | E(HARM)=0.000 E(CDIH)=2.135 E(NCS )=0.000 E(NOE )=34.271 | | 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= 190 ------ stepsize= 0.0002 ----------------------- | Etotal =-18764.759 grad(E)=0.435 E(BOND)=608.573 E(ANGL)=228.100 | | E(DIHE)=2253.528 E(IMPR)=57.170 E(VDW )=1841.239 E(ELEC)=-23789.729 | | E(HARM)=0.000 E(CDIH)=2.128 E(NCS )=0.000 E(NOE )=34.232 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 191 ------ stepsize= 0.0003 ----------------------- | Etotal =-18764.979 grad(E)=0.631 E(BOND)=608.668 E(ANGL)=228.305 | | E(DIHE)=2253.437 E(IMPR)=57.280 E(VDW )=1841.577 E(ELEC)=-23790.526 | | E(HARM)=0.000 E(CDIH)=2.120 E(NCS )=0.000 E(NOE )=34.161 | | 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= 192 ------ stepsize= -0.0001 ----------------------- | Etotal =-18765.046 grad(E)=0.404 E(BOND)=608.613 E(ANGL)=228.223 | | E(DIHE)=2253.466 E(IMPR)=57.149 E(VDW )=1841.465 E(ELEC)=-23790.268 | | E(HARM)=0.000 E(CDIH)=2.123 E(NCS )=0.000 E(NOE )=34.184 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 193 ------ stepsize= 0.0002 ----------------------- | Etotal =-18765.387 grad(E)=0.277 E(BOND)=608.541 E(ANGL)=228.170 | | E(DIHE)=2253.470 E(IMPR)=57.053 E(VDW )=1841.624 E(ELEC)=-23790.520 | | E(HARM)=0.000 E(CDIH)=2.127 E(NCS )=0.000 E(NOE )=34.149 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 194 ------ stepsize= 0.0001 ----------------------- | Etotal =-18765.441 grad(E)=0.365 E(BOND)=608.549 E(ANGL)=228.171 | | E(DIHE)=2253.475 E(IMPR)=57.050 E(VDW )=1841.719 E(ELEC)=-23790.666 | | E(HARM)=0.000 E(CDIH)=2.133 E(NCS )=0.000 E(NOE )=34.128 | | 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= 195 ------ stepsize= 0.0003 ----------------------- | Etotal =-18765.772 grad(E)=0.404 E(BOND)=608.152 E(ANGL)=228.076 | | E(DIHE)=2253.424 E(IMPR)=57.060 E(VDW )=1841.952 E(ELEC)=-23790.663 | | E(HARM)=0.000 E(CDIH)=2.109 E(NCS )=0.000 E(NOE )=34.118 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 196 ------ stepsize= 0.0000 ----------------------- | Etotal =-18765.772 grad(E)=0.418 E(BOND)=608.140 E(ANGL)=228.075 | | E(DIHE)=2253.423 E(IMPR)=57.066 E(VDW )=1841.961 E(ELEC)=-23790.663 | | E(HARM)=0.000 E(CDIH)=2.108 E(NCS )=0.000 E(NOE )=34.117 | | 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= 197 ------ stepsize= 0.0003 ----------------------- | Etotal =-18765.967 grad(E)=0.606 E(BOND)=607.909 E(ANGL)=228.043 | | E(DIHE)=2253.407 E(IMPR)=57.163 E(VDW )=1842.229 E(ELEC)=-23790.955 | | E(HARM)=0.000 E(CDIH)=2.106 E(NCS )=0.000 E(NOE )=34.131 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 198 ------ stepsize= -0.0001 ----------------------- | Etotal =-18766.007 grad(E)=0.413 E(BOND)=607.960 E(ANGL)=228.041 | | E(DIHE)=2253.411 E(IMPR)=57.069 E(VDW )=1842.150 E(ELEC)=-23790.871 | | E(HARM)=0.000 E(CDIH)=2.106 E(NCS )=0.000 E(NOE )=34.127 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 199 ------ stepsize= 0.0002 ----------------------- | Etotal =-18766.300 grad(E)=0.297 E(BOND)=607.964 E(ANGL)=228.028 | | E(DIHE)=2253.424 E(IMPR)=57.026 E(VDW )=1842.325 E(ELEC)=-23791.331 | | E(HARM)=0.000 E(CDIH)=2.123 E(NCS )=0.000 E(NOE )=34.142 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0001 ----------------------- | Etotal =-18766.330 grad(E)=0.381 E(BOND)=607.991 E(ANGL)=228.039 | | E(DIHE)=2253.431 E(IMPR)=57.058 E(VDW )=1842.402 E(ELEC)=-23791.528 | | E(HARM)=0.000 E(CDIH)=2.130 E(NCS )=0.000 E(NOE )=34.148 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> {*==========================================================================*} X-PLOR> {*======================= CHECK RESTRAINT VIOLATIONS =======================*} X-PLOR> {*==========================================================================*} X-PLOR> X-PLOR> print threshold=$accept.noe noe NOEPRI: RMS diff. = 0.025, #(violat.> 0.5)= 0 of 1137 NOEs NOEPRI: RMS diff. class NIL = 0.025, #(viol.> 0.5)= 0 of 1137 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 0.000000E+00 (real) X-PLOR> print threshold=0.5 noe NOEPRI: RMS diff. = 0.025, #(violat.> 0.5)= 0 of 1137 NOEs NOEPRI: RMS diff. class NIL = 0.025, #(viol.> 0.5)= 0 of 1137 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 0.000000E+00 (real) X-PLOR> print threshold=0.4 noe NOEPRI: RMS diff. = 0.025, #(violat.> 0.4)= 0 of 1137 NOEs NOEPRI: RMS diff. class NIL = 0.025, #(viol.> 0.4)= 0 of 1137 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 0.000000E+00 (real) X-PLOR> print threshold=0.3 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 587 ========== set-i-atoms 81 LEU HN set-j-atoms 81 LEU HB1 R= 3.321 NOE= 0.00 (- 0.00/+ 3.02) Delta= -0.301 E(NOE)= 4.538 NOEPRI: RMS diff. = 0.025, #(violat.> 0.3)= 1 of 1137 NOEs NOEPRI: RMS diff. class NIL = 0.025, #(viol.> 0.3)= 1 of 1137 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 1.00000 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 29 ========== set-i-atoms 97 THR HN set-j-atoms 97 THR HB R= 3.543 NOE= 0.00 (- 0.00/+ 3.33) Delta= -0.213 E(NOE)= 2.265 ========== spectrum 1 restraint 587 ========== set-i-atoms 81 LEU HN set-j-atoms 81 LEU HB1 R= 3.321 NOE= 0.00 (- 0.00/+ 3.02) Delta= -0.301 E(NOE)= 4.538 NOEPRI: RMS diff. = 0.025, #(violat.> 0.2)= 2 of 1137 NOEs NOEPRI: RMS diff. class NIL = 0.025, #(viol.> 0.2)= 2 of 1137 NOEs X-PLOR> evaluate ($v_noe_0.2 = $violations) EVALUATE: symbol $V_NOE_0.2 set to 2.00000 (real) X-PLOR> print threshold=0.1 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 8 ========== set-i-atoms 99 LYS HN set-j-atoms 99 LYS HA R= 2.798 NOE= 0.00 (- 0.00/+ 2.65) Delta= -0.148 E(NOE)= 1.088 ========== spectrum 1 restraint 29 ========== set-i-atoms 97 THR HN set-j-atoms 97 THR HB R= 3.543 NOE= 0.00 (- 0.00/+ 3.33) Delta= -0.213 E(NOE)= 2.265 ========== spectrum 1 restraint 84 ========== set-i-atoms 90 VAL HA set-j-atoms 91 ILE HB R= 4.080 NOE= 0.00 (- 0.00/+ 3.95) Delta= -0.130 E(NOE)= 0.841 ========== spectrum 1 restraint 101 ========== set-i-atoms 55 GLU HA set-j-atoms 55 GLU HG1 R= 4.184 NOE= 0.00 (- 0.00/+ 4.07) Delta= -0.114 E(NOE)= 0.649 ========== spectrum 1 restraint 117 ========== set-i-atoms 34 LEU HN set-j-atoms 34 LEU HG R= 4.086 NOE= 0.00 (- 0.00/+ 3.89) Delta= -0.196 E(NOE)= 1.922 ========== spectrum 1 restraint 183 ========== set-i-atoms 34 LEU HG set-j-atoms 58 LEU HG R= 2.911 NOE= 0.00 (- 0.00/+ 2.80) Delta= -0.111 E(NOE)= 0.613 ========== spectrum 1 restraint 444 ========== set-i-atoms 68 SER HA set-j-atoms 69 LYS HN R= 3.358 NOE= 0.00 (- 0.00/+ 3.24) Delta= -0.118 E(NOE)= 0.692 ========== spectrum 1 restraint 508 ========== set-i-atoms 78 VAL HA set-j-atoms 79 SER HN R= 3.388 NOE= 0.00 (- 0.00/+ 3.21) Delta= -0.178 E(NOE)= 1.584 ========== spectrum 1 restraint 516 ========== set-i-atoms 15 THR HB set-j-atoms 16 ASP HN R= 3.956 NOE= 0.00 (- 0.00/+ 3.83) Delta= -0.126 E(NOE)= 0.796 ========== spectrum 1 restraint 521 ========== set-i-atoms 19 ASP HN set-j-atoms 19 ASP HB2 R= 3.712 NOE= 0.00 (- 0.00/+ 3.58) Delta= -0.132 E(NOE)= 0.868 ========== spectrum 1 restraint 546 ========== set-i-atoms 38 VAL HB set-j-atoms 39 ILE HN R= 3.724 NOE= 0.00 (- 0.00/+ 3.61) Delta= -0.114 E(NOE)= 0.648 ========== spectrum 1 restraint 549 ========== set-i-atoms 82 ALA HN set-j-atoms 83 GLY HN R= 3.829 NOE= 0.00 (- 0.00/+ 3.70) Delta= -0.129 E(NOE)= 0.831 ========== spectrum 1 restraint 571 ========== set-i-atoms 53 VAL HN set-j-atoms 55 GLU HN R= 4.368 NOE= 0.00 (- 0.00/+ 4.20) Delta= -0.168 E(NOE)= 1.412 ========== spectrum 1 restraint 585 ========== set-i-atoms 70 THR HN set-j-atoms 70 THR HB R= 3.492 NOE= 0.00 (- 0.00/+ 3.36) Delta= -0.132 E(NOE)= 0.869 ========== spectrum 1 restraint 587 ========== set-i-atoms 81 LEU HN set-j-atoms 81 LEU HB1 R= 3.321 NOE= 0.00 (- 0.00/+ 3.02) Delta= -0.301 E(NOE)= 4.538 ========== spectrum 1 restraint 589 ========== set-i-atoms 82 ALA HN set-j-atoms 82 ALA HA R= 2.816 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.106 E(NOE)= 0.566 ========== spectrum 1 restraint 599 ========== set-i-atoms 75 ARG HN set-j-atoms 75 ARG HB1 R= 3.439 NOE= 0.00 (- 0.00/+ 3.24) Delta= -0.199 E(NOE)= 1.973 ========== spectrum 1 restraint 610 ========== set-i-atoms 4 VAL HB set-j-atoms 5 HIS HN R= 3.897 NOE= 0.00 (- 0.00/+ 3.79) Delta= -0.107 E(NOE)= 0.567 ========== spectrum 1 restraint 616 ========== set-i-atoms 8 LEU HN set-j-atoms 26 PRO HA R= 3.281 NOE= 0.00 (- 0.00/+ 3.17) Delta= -0.111 E(NOE)= 0.619 ========== spectrum 1 restraint 619 ========== set-i-atoms 41 GLU HN set-j-atoms 41 GLU HB1 R= 3.479 NOE= 0.00 (- 0.00/+ 3.33) Delta= -0.149 E(NOE)= 1.104 ========== spectrum 1 restraint 652 ========== set-i-atoms 42 TRP HE1 set-j-atoms 50 PRO HB1 R= 4.756 NOE= 0.00 (- 0.00/+ 4.63) Delta= -0.126 E(NOE)= 0.792 ========== spectrum 1 restraint 714 ========== set-i-atoms 10 ILE HB set-j-atoms 25 PHE HZ R= 3.579 NOE= 0.00 (- 0.00/+ 3.44) Delta= -0.139 E(NOE)= 0.967 ========== spectrum 1 restraint 1075 ========== set-i-atoms 69 LYS HG2 set-j-atoms 73 ASP HB2 R= 6.427 NOE= 0.00 (- 0.00/+ 6.32) Delta= -0.107 E(NOE)= 0.571 NOEPRI: RMS diff. = 0.025, #(violat.> 0.1)= 23 of 1137 NOEs NOEPRI: RMS diff. class NIL = 0.025, #(viol.> 0.1)= 23 of 1137 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 23.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.245086E-01 (real) X-PLOR> X-PLOR> print threshold=$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= 0.535 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.535368 (real) X-PLOR> evaluate ($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 $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 70 N | 70 CA ) 1.388 1.458 -0.070 1.215 250.000 ( 81 N | 81 CA ) 1.387 1.458 -0.071 1.266 250.000 ( 82 N | 82 CA ) 1.407 1.458 -0.051 0.639 250.000 ( 90 C | 91 N ) 1.279 1.329 -0.050 0.636 250.000 ( 97 N | 97 CA ) 1.398 1.458 -0.060 0.894 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 5 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.191540E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 5.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 3 N | 3 CA | 3 HA ) 102.962 108.051 -5.089 0.394 50.000 ( 3 HA | 3 CA | 3 C ) 102.954 108.991 -6.037 0.555 50.000 ( 7 N | 7 CA | 7 C ) 105.037 111.140 -6.102 2.836 250.000 ( 34 HN | 34 N | 34 CA ) 113.644 119.237 -5.593 0.476 50.000 ( 34 CB | 34 CG | 34 HG ) 102.906 109.249 -6.342 0.613 50.000 ( 44 HH11| 44 NH1 | 44 HH12) 114.432 120.002 -5.570 0.473 50.000 ( 52 N | 52 CA | 52 HA ) 102.578 108.051 -5.473 0.456 50.000 ( 52 C | 53 N | 53 CA ) 126.794 121.654 5.140 2.012 250.000 ( 55 N | 55 CA | 55 HA ) 101.766 108.051 -6.285 0.602 50.000 ( 55 HA | 55 CA | 55 C ) 103.433 108.991 -5.558 0.471 50.000 ( 68 CB | 68 OG | 68 HG ) 102.545 109.497 -6.952 0.736 50.000 ( 70 HN | 70 N | 70 CA ) 113.749 119.237 -5.488 0.459 50.000 ( 73 CA | 73 CB | 73 HB2 ) 114.389 109.283 5.105 0.397 50.000 ( 75 HN | 75 N | 75 CA ) 114.025 119.237 -5.211 0.414 50.000 ( 75 HH11| 75 NH1 | 75 HH12) 114.326 120.002 -5.675 0.491 50.000 ( 81 HN | 81 N | 81 CA ) 111.317 119.237 -7.919 0.955 50.000 ( 80 C | 81 N | 81 HN ) 125.104 119.249 5.855 0.522 50.000 ( 82 HN | 82 N | 82 CA ) 113.001 119.237 -6.235 0.592 50.000 ( 91 CA | 91 CB | 91 HB ) 102.123 108.278 -6.154 0.577 50.000 ( 93 N | 93 CA | 93 C ) 105.576 111.140 -5.564 2.358 250.000 ( 97 HN | 97 N | 97 CA ) 112.684 119.237 -6.552 0.654 50.000 ( 99 N | 99 CA | 99 HA ) 102.810 108.051 -5.240 0.418 50.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 22 RMS deviation= 1.122 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.12187 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 22.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 6 CA | 6 C | 7 N | 7 CA ) 172.178 180.000 7.822 1.864 100.000 0 ( 8 CA | 8 C | 9 N | 9 CA ) -174.048 180.000 -5.952 1.079 100.000 0 ( 10 CA | 10 C | 11 N | 11 CA ) 171.716 180.000 8.284 2.090 100.000 0 ( 11 CA | 11 C | 12 N | 12 CA ) -173.333 180.000 -6.667 1.354 100.000 0 ( 12 CA | 12 C | 13 N | 13 CA ) 174.851 180.000 5.149 0.808 100.000 0 ( 25 CA | 25 C | 26 N | 26 CA ) 168.755 180.000 11.245 3.852 100.000 0 ( 30 CA | 30 C | 31 N | 31 CA ) 174.806 180.000 5.194 0.822 100.000 0 ( 35 CA | 35 C | 36 N | 36 CA ) 174.304 180.000 5.696 0.988 100.000 0 ( 50 CA | 50 C | 51 N | 51 CA ) 173.668 180.000 6.332 1.221 100.000 0 ( 52 CA | 52 C | 53 N | 53 CA ) -172.966 180.000 -7.034 1.507 100.000 0 ( 55 CA | 55 C | 56 N | 56 CA ) 173.579 180.000 6.421 1.256 100.000 0 ( 66 CA | 66 C | 67 N | 67 CA ) -172.276 180.000 -7.724 1.818 100.000 0 ( 69 CA | 69 C | 70 N | 70 CA ) 174.848 180.000 5.152 0.808 100.000 0 ( 88 CA | 88 C | 89 N | 89 CA ) -174.055 180.000 -5.945 1.077 100.000 0 ( 92 CA | 92 C | 93 N | 93 CA ) 171.231 180.000 8.769 2.342 100.000 0 ( 97 CA | 97 C | 98 N | 98 CA ) -174.899 180.000 -5.101 0.793 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 16 RMS deviation= 1.349 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.34881 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 16.0000 (real) X-PLOR> X-PLOR> if ($v_noe > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_cdih > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_coup > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_sani > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_vean > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> X-PLOR> if ($accept = 0 ) then NEXTCD: condition evaluated as true X-PLOR> evaluate ( $label = "ACCEPTED" ) EVALUATE: symbol $LABEL set to "ACCEPTED" (string) X-PLOR> exit main X-PLOR> else X-PLOR> evaluate ( $label = "NOT ACCEPTED" ) X-PLOR> evaluate ( $count = $count + 1 ) X-PLOR> end if X-PLOR> X-PLOR>end loop main X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*================ COMPUTE RMS DIFFERENCE BETWEEN OBSERVED =================*} X-PLOR>{*========================= AND MODEL DISTANCES. ===========================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>constraints interaction SELRPN> (not resname TIP* and not resname ANI) SELRPN: 1586 atoms have been selected out of 5051 SELRPN> (not resname TIP* and not resname ANI) SELRPN: 1586 atoms have been selected out of 5051 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 155388 intra-atom interactions --------------- cycle= 1 -------------------------------------------------- | Etotal =-3513.426 grad(E)=2.625 E(BOND)=53.820 E(ANGL)=183.833 | | E(DIHE)=450.686 E(IMPR)=57.058 E(VDW )=-359.947 E(ELEC)=-3935.154 | | E(HARM)=0.000 E(CDIH)=2.130 E(NCS )=0.000 E(NOE )=34.148 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- 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 5051 ASSFIL: file /u/volkman/at3g01050/valid/168e/refined_input/refined_3.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= 5051 current= 0 HEAP: maximum use= 2497971 current use= 822672 X-PLOR: total CPU time= 918.4400 s X-PLOR: entry time at 22:43:08 3-Feb-04 X-PLOR: exit time at 22:58:26 3-Feb-04