XPLOR-NIH version 2.0.6 C.D. Schwieters, J.J. Kuszewski, based on X-PLOR 3.851 by A.T. Brunger N. Tjandra, and G.M. Clore J. Magn. Res., 160, 66-74 (2003). http://nmr.cit.nih.gov/xplor-nih User: on: linux/intel at: 3-Feb-04 16:41:23 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_6.pdb" ) EVALUATE: symbol $PDB.IN.FILE.1 set to "INPUTCOORDINATES:analyzed_6.pdb" (string) X-PLOR> X-PLOR>{* output coordinate file(s) *} X-PLOR>evaluate ( $pdb.out.file.1 = "OUTPUTCOORDINATES:refined_6.pdb" ) EVALUATE: symbol $PDB.OUT.FILE.1 set to "OUTPUTCOORDINATES:refined_6.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_6.pd" COOR>REMARK Structure ACCEPTED COOR>REMARK E-overall: 185.713 COOR>REMARK E-NOE_restraints: 27.7656 COOR>REMARK E-CDIH_restraints: 0.947885 COOR>REMARK E-COUP_restraints: 0 COOR>REMARK E-SANI_restraints: 0 COOR>REMARK E-VEAN_restraints: 0 COOR>REMARK RMS-NOE_restraints: 2.209982E-02 COOR>REMARK RMS-CDIH_restraints: 0.357113 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 18 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 22:53:53 created by user: COOR>ATOM 1 HA GLU 1 1.616 -0.727 -1.901 1.00 0.00 COOR>ATOM 2 CB GLU 1 2.016 1.372 -1.920 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($dyncount)) X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR>vector show max (x) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 10.459000 X-PLOR>evaluate ($xmax = $result) X-PLOR>vector show min (x) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -40.913000 X-PLOR>evaluate ($xmin = $result) X-PLOR> X-PLOR>vector show max (y) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 3.454000 X-PLOR>evaluate ($ymax = $result) X-PLOR>vector show min (y) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -37.403000 X-PLOR>evaluate ($ymin = $result) X-PLOR> X-PLOR>vector show max (z) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 1.565000 X-PLOR>evaluate ($zmax = $result) X-PLOR>vector show min (z) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -37.515000 X-PLOR>evaluate ($zmin = $result) X-PLOR> X-PLOR> X-PLOR>! loop over several iterations of water filling and dynamics X-PLOR> X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR> X-PLOR>! determine how many boxes are necessary in each dimension X-PLOR>eval ($xbox = int( ($xmax - $xmin + 2 * ($thickness + $water_diam)) / $boxlength + 0.5)) X-PLOR>eval ($ybox = int( ($ymax - $ymin + 2 * ($thickness + $water_diam)) / $boxlength + 0.5)) X-PLOR>eval ($zbox = int( ($zmax - $zmin + 2 * ($thickness + $water_diam)) / $boxlength + 0.5)) X-PLOR> X-PLOR>eval ($xmtran = $xmax + $thickness - $boxlength/2 + $water_diam) X-PLOR>eval ($ymtran = $ymax + $thickness - $boxlength/2 + $water_diam) X-PLOR>eval ($zmtran = $zmax + $thickness - $boxlength/2 + $water_diam) X-PLOR> X-PLOR>set echo off message off end SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2234(MAXA= 36000) NBOND= 2030(MAXB= 36000) NTHETA= 3141(MAXT= 36000) NGRP= 319(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1586(MAXA= 36000) NBOND= 1598(MAXB= 36000) NTHETA= 2925(MAXT= 36000) NGRP= 103(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2234(MAXA= 36000) NBOND= 2030(MAXB= 36000) NTHETA= 3141(MAXT= 36000) NGRP= 319(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1595(MAXA= 36000) NBOND= 1604(MAXB= 36000) NTHETA= 2928(MAXT= 36000) NGRP= 106(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= 2243(MAXA= 36000) NBOND= 2036(MAXB= 36000) NTHETA= 3144(MAXT= 36000) NGRP= 322(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1595(MAXA= 36000) NBOND= 1604(MAXB= 36000) NTHETA= 2928(MAXT= 36000) NGRP= 106(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= 2243(MAXA= 36000) NBOND= 2036(MAXB= 36000) NTHETA= 3144(MAXT= 36000) NGRP= 322(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1595(MAXA= 36000) NBOND= 1604(MAXB= 36000) NTHETA= 2928(MAXT= 36000) NGRP= 106(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= 2243(MAXA= 36000) NBOND= 2036(MAXB= 36000) NTHETA= 3144(MAXT= 36000) NGRP= 322(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1697(MAXA= 36000) NBOND= 1672(MAXB= 36000) NTHETA= 2962(MAXT= 36000) NGRP= 140(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= 2345(MAXA= 36000) NBOND= 2104(MAXB= 36000) NTHETA= 3178(MAXT= 36000) NGRP= 356(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1925(MAXA= 36000) NBOND= 1824(MAXB= 36000) NTHETA= 3038(MAXT= 36000) NGRP= 216(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= 2573(MAXA= 36000) NBOND= 2256(MAXB= 36000) NTHETA= 3254(MAXT= 36000) NGRP= 432(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1958(MAXA= 36000) NBOND= 1846(MAXB= 36000) NTHETA= 3049(MAXT= 36000) NGRP= 227(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= 2606(MAXA= 36000) NBOND= 2278(MAXB= 36000) NTHETA= 3265(MAXT= 36000) NGRP= 443(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1958(MAXA= 36000) NBOND= 1846(MAXB= 36000) NTHETA= 3049(MAXT= 36000) NGRP= 227(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= 2606(MAXA= 36000) NBOND= 2278(MAXB= 36000) NTHETA= 3265(MAXT= 36000) NGRP= 443(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2042(MAXA= 36000) NBOND= 1902(MAXB= 36000) NTHETA= 3077(MAXT= 36000) NGRP= 255(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= 2690(MAXA= 36000) NBOND= 2334(MAXB= 36000) NTHETA= 3293(MAXT= 36000) NGRP= 471(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2108(MAXA= 36000) NBOND= 1946(MAXB= 36000) NTHETA= 3099(MAXT= 36000) NGRP= 277(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= 2756(MAXA= 36000) NBOND= 2378(MAXB= 36000) NTHETA= 3315(MAXT= 36000) NGRP= 493(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2108(MAXA= 36000) NBOND= 1946(MAXB= 36000) NTHETA= 3099(MAXT= 36000) NGRP= 277(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= 2756(MAXA= 36000) NBOND= 2378(MAXB= 36000) NTHETA= 3315(MAXT= 36000) NGRP= 493(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2108(MAXA= 36000) NBOND= 1946(MAXB= 36000) NTHETA= 3099(MAXT= 36000) NGRP= 277(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= 2756(MAXA= 36000) NBOND= 2378(MAXB= 36000) NTHETA= 3315(MAXT= 36000) NGRP= 493(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2108(MAXA= 36000) NBOND= 1946(MAXB= 36000) NTHETA= 3099(MAXT= 36000) NGRP= 277(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= 2756(MAXA= 36000) NBOND= 2378(MAXB= 36000) NTHETA= 3315(MAXT= 36000) NGRP= 493(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2108(MAXA= 36000) NBOND= 1946(MAXB= 36000) NTHETA= 3099(MAXT= 36000) NGRP= 277(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= 2756(MAXA= 36000) NBOND= 2378(MAXB= 36000) NTHETA= 3315(MAXT= 36000) NGRP= 493(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2108(MAXA= 36000) NBOND= 1946(MAXB= 36000) NTHETA= 3099(MAXT= 36000) NGRP= 277(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= 2756(MAXA= 36000) NBOND= 2378(MAXB= 36000) NTHETA= 3315(MAXT= 36000) NGRP= 493(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2108(MAXA= 36000) NBOND= 1946(MAXB= 36000) NTHETA= 3099(MAXT= 36000) NGRP= 277(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= 2756(MAXA= 36000) NBOND= 2378(MAXB= 36000) NTHETA= 3315(MAXT= 36000) NGRP= 493(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2129(MAXA= 36000) NBOND= 1960(MAXB= 36000) NTHETA= 3106(MAXT= 36000) NGRP= 284(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= 2777(MAXA= 36000) NBOND= 2392(MAXB= 36000) NTHETA= 3322(MAXT= 36000) NGRP= 500(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2273(MAXA= 36000) NBOND= 2056(MAXB= 36000) NTHETA= 3154(MAXT= 36000) NGRP= 332(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= 2921(MAXA= 36000) NBOND= 2488(MAXB= 36000) NTHETA= 3370(MAXT= 36000) NGRP= 548(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2363(MAXA= 36000) NBOND= 2116(MAXB= 36000) NTHETA= 3184(MAXT= 36000) NGRP= 362(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= 3011(MAXA= 36000) NBOND= 2548(MAXB= 36000) NTHETA= 3400(MAXT= 36000) NGRP= 578(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2363(MAXA= 36000) NBOND= 2116(MAXB= 36000) NTHETA= 3184(MAXT= 36000) NGRP= 362(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= 3011(MAXA= 36000) NBOND= 2548(MAXB= 36000) NTHETA= 3400(MAXT= 36000) NGRP= 578(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2570(MAXA= 36000) NBOND= 2254(MAXB= 36000) NTHETA= 3253(MAXT= 36000) NGRP= 431(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= 3218(MAXA= 36000) NBOND= 2686(MAXB= 36000) NTHETA= 3469(MAXT= 36000) NGRP= 647(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2660(MAXA= 36000) NBOND= 2314(MAXB= 36000) NTHETA= 3283(MAXT= 36000) NGRP= 461(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= 3308(MAXA= 36000) NBOND= 2746(MAXB= 36000) NTHETA= 3499(MAXT= 36000) NGRP= 677(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2852(MAXA= 36000) NBOND= 2442(MAXB= 36000) NTHETA= 3347(MAXT= 36000) NGRP= 525(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3500(MAXA= 36000) NBOND= 2874(MAXB= 36000) NTHETA= 3563(MAXT= 36000) NGRP= 741(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2852(MAXA= 36000) NBOND= 2442(MAXB= 36000) NTHETA= 3347(MAXT= 36000) NGRP= 525(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3500(MAXA= 36000) NBOND= 2874(MAXB= 36000) NTHETA= 3563(MAXT= 36000) NGRP= 741(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2990(MAXA= 36000) NBOND= 2534(MAXB= 36000) NTHETA= 3393(MAXT= 36000) NGRP= 571(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= 3638(MAXA= 36000) NBOND= 2966(MAXB= 36000) NTHETA= 3609(MAXT= 36000) NGRP= 787(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 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= 3236(MAXA= 36000) NBOND= 2698(MAXB= 36000) NTHETA= 3475(MAXT= 36000) NGRP= 653(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= 3884(MAXA= 36000) NBOND= 3130(MAXB= 36000) NTHETA= 3691(MAXT= 36000) NGRP= 869(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3236(MAXA= 36000) NBOND= 2698(MAXB= 36000) NTHETA= 3475(MAXT= 36000) NGRP= 653(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= 3884(MAXA= 36000) NBOND= 3130(MAXB= 36000) NTHETA= 3691(MAXT= 36000) NGRP= 869(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3236(MAXA= 36000) NBOND= 2698(MAXB= 36000) NTHETA= 3475(MAXT= 36000) NGRP= 653(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= 3884(MAXA= 36000) NBOND= 3130(MAXB= 36000) NTHETA= 3691(MAXT= 36000) NGRP= 869(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3236(MAXA= 36000) NBOND= 2698(MAXB= 36000) NTHETA= 3475(MAXT= 36000) NGRP= 653(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= 3884(MAXA= 36000) NBOND= 3130(MAXB= 36000) NTHETA= 3691(MAXT= 36000) NGRP= 869(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3236(MAXA= 36000) NBOND= 2698(MAXB= 36000) NTHETA= 3475(MAXT= 36000) NGRP= 653(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= 3884(MAXA= 36000) NBOND= 3130(MAXB= 36000) NTHETA= 3691(MAXT= 36000) NGRP= 869(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3236(MAXA= 36000) NBOND= 2698(MAXB= 36000) NTHETA= 3475(MAXT= 36000) NGRP= 653(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= 3884(MAXA= 36000) NBOND= 3130(MAXB= 36000) NTHETA= 3691(MAXT= 36000) NGRP= 869(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3245(MAXA= 36000) NBOND= 2704(MAXB= 36000) NTHETA= 3478(MAXT= 36000) NGRP= 656(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= 3893(MAXA= 36000) NBOND= 3136(MAXB= 36000) NTHETA= 3694(MAXT= 36000) NGRP= 872(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3395(MAXA= 36000) NBOND= 2804(MAXB= 36000) NTHETA= 3528(MAXT= 36000) NGRP= 706(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= 4043(MAXA= 36000) NBOND= 3236(MAXB= 36000) NTHETA= 3744(MAXT= 36000) NGRP= 922(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3530(MAXA= 36000) NBOND= 2894(MAXB= 36000) NTHETA= 3573(MAXT= 36000) NGRP= 751(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= 4178(MAXA= 36000) NBOND= 3326(MAXB= 36000) NTHETA= 3789(MAXT= 36000) NGRP= 967(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3530(MAXA= 36000) NBOND= 2894(MAXB= 36000) NTHETA= 3573(MAXT= 36000) NGRP= 751(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= 4178(MAXA= 36000) NBOND= 3326(MAXB= 36000) NTHETA= 3789(MAXT= 36000) NGRP= 967(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3662(MAXA= 36000) NBOND= 2982(MAXB= 36000) NTHETA= 3617(MAXT= 36000) NGRP= 795(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4310(MAXA= 36000) NBOND= 3414(MAXB= 36000) NTHETA= 3833(MAXT= 36000) NGRP= 1011(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3785(MAXA= 36000) NBOND= 3064(MAXB= 36000) NTHETA= 3658(MAXT= 36000) NGRP= 836(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4433(MAXA= 36000) NBOND= 3496(MAXB= 36000) NTHETA= 3874(MAXT= 36000) NGRP= 1052(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3986(MAXA= 36000) NBOND= 3198(MAXB= 36000) NTHETA= 3725(MAXT= 36000) NGRP= 903(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= 4634(MAXA= 36000) NBOND= 3630(MAXB= 36000) NTHETA= 3941(MAXT= 36000) NGRP= 1119(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3986(MAXA= 36000) NBOND= 3198(MAXB= 36000) NTHETA= 3725(MAXT= 36000) NGRP= 903(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= 4634(MAXA= 36000) NBOND= 3630(MAXB= 36000) NTHETA= 3941(MAXT= 36000) NGRP= 1119(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3998(MAXA= 36000) NBOND= 3206(MAXB= 36000) NTHETA= 3729(MAXT= 36000) NGRP= 907(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= 4646(MAXA= 36000) NBOND= 3638(MAXB= 36000) NTHETA= 3945(MAXT= 36000) NGRP= 1123(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4151(MAXA= 36000) NBOND= 3308(MAXB= 36000) NTHETA= 3780(MAXT= 36000) NGRP= 958(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= 4799(MAXA= 36000) NBOND= 3740(MAXB= 36000) NTHETA= 3996(MAXT= 36000) NGRP= 1174(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4370(MAXA= 36000) NBOND= 3454(MAXB= 36000) NTHETA= 3853(MAXT= 36000) NGRP= 1031(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= 5018(MAXA= 36000) NBOND= 3886(MAXB= 36000) NTHETA= 4069(MAXT= 36000) NGRP= 1247(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4370(MAXA= 36000) NBOND= 3454(MAXB= 36000) NTHETA= 3853(MAXT= 36000) NGRP= 1031(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= 5018(MAXA= 36000) NBOND= 3886(MAXB= 36000) NTHETA= 4069(MAXT= 36000) NGRP= 1247(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4370(MAXA= 36000) NBOND= 3454(MAXB= 36000) NTHETA= 3853(MAXT= 36000) NGRP= 1031(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= 5018(MAXA= 36000) NBOND= 3886(MAXB= 36000) NTHETA= 4069(MAXT= 36000) NGRP= 1247(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4370(MAXA= 36000) NBOND= 3454(MAXB= 36000) NTHETA= 3853(MAXT= 36000) NGRP= 1031(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= 5018(MAXA= 36000) NBOND= 3886(MAXB= 36000) NTHETA= 4069(MAXT= 36000) NGRP= 1247(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 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= 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= 4403(MAXA= 36000) NBOND= 3476(MAXB= 36000) NTHETA= 3864(MAXT= 36000) NGRP= 1042(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= 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) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4460(MAXA= 36000) NBOND= 3514(MAXB= 36000) NTHETA= 3883(MAXT= 36000) NGRP= 1061(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= 5108(MAXA= 36000) NBOND= 3946(MAXB= 36000) NTHETA= 4099(MAXT= 36000) NGRP= 1277(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4460(MAXA= 36000) NBOND= 3514(MAXB= 36000) NTHETA= 3883(MAXT= 36000) NGRP= 1061(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= 5108(MAXA= 36000) NBOND= 3946(MAXB= 36000) NTHETA= 4099(MAXT= 36000) NGRP= 1277(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4460(MAXA= 36000) NBOND= 3514(MAXB= 36000) NTHETA= 3883(MAXT= 36000) NGRP= 1061(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= 5108(MAXA= 36000) NBOND= 3946(MAXB= 36000) NTHETA= 4099(MAXT= 36000) NGRP= 1277(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 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= 4754(MAXA= 36000) NBOND= 3710(MAXB= 36000) NTHETA= 3981(MAXT= 36000) NGRP= 1159(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= 5402(MAXA= 36000) NBOND= 4142(MAXB= 36000) NTHETA= 4197(MAXT= 36000) NGRP= 1375(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4754(MAXA= 36000) NBOND= 3710(MAXB= 36000) NTHETA= 3981(MAXT= 36000) NGRP= 1159(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= 5402(MAXA= 36000) NBOND= 4142(MAXB= 36000) NTHETA= 4197(MAXT= 36000) NGRP= 1375(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4754(MAXA= 36000) NBOND= 3710(MAXB= 36000) NTHETA= 3981(MAXT= 36000) NGRP= 1159(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= 5402(MAXA= 36000) NBOND= 4142(MAXB= 36000) NTHETA= 4197(MAXT= 36000) NGRP= 1375(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4772(MAXA= 36000) NBOND= 3722(MAXB= 36000) NTHETA= 3987(MAXT= 36000) NGRP= 1165(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= 5420(MAXA= 36000) NBOND= 4154(MAXB= 36000) NTHETA= 4203(MAXT= 36000) NGRP= 1381(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4931(MAXA= 36000) NBOND= 3828(MAXB= 36000) NTHETA= 4040(MAXT= 36000) NGRP= 1218(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5579(MAXA= 36000) NBOND= 4260(MAXB= 36000) NTHETA= 4256(MAXT= 36000) NGRP= 1434(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4931(MAXA= 36000) NBOND= 3828(MAXB= 36000) NTHETA= 4040(MAXT= 36000) NGRP= 1218(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5579(MAXA= 36000) NBOND= 4260(MAXB= 36000) NTHETA= 4256(MAXT= 36000) NGRP= 1434(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4931(MAXA= 36000) NBOND= 3828(MAXB= 36000) NTHETA= 4040(MAXT= 36000) NGRP= 1218(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5579(MAXA= 36000) NBOND= 4260(MAXB= 36000) NTHETA= 4256(MAXT= 36000) NGRP= 1434(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4931(MAXA= 36000) NBOND= 3828(MAXB= 36000) NTHETA= 4040(MAXT= 36000) NGRP= 1218(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5579(MAXA= 36000) NBOND= 4260(MAXB= 36000) NTHETA= 4256(MAXT= 36000) NGRP= 1434(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4934(MAXA= 36000) NBOND= 3830(MAXB= 36000) NTHETA= 4041(MAXT= 36000) NGRP= 1219(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= 5582(MAXA= 36000) NBOND= 4262(MAXB= 36000) NTHETA= 4257(MAXT= 36000) NGRP= 1435(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4934(MAXA= 36000) NBOND= 3830(MAXB= 36000) NTHETA= 4041(MAXT= 36000) NGRP= 1219(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= 4934(MAXA= 36000) NBOND= 3830(MAXB= 36000) NTHETA= 4041(MAXT= 36000) NGRP= 1219(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 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 2 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 2 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 2 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 3 atoms have been selected out of 4934 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 4934 SELRPN: 3 atoms have been selected out of 4934 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 4934 SELRPN: 3 atoms have been selected out of 4934 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 4934 SELRPN: 3 atoms have been selected out of 4934 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 4934 SELRPN: 3 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 3 atoms have been selected out of 4934 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 4934 SELRPN: 3 atoms have been selected out of 4934 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 4934 SELRPN: 3 atoms have been selected out of 4934 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 4934 SELRPN: 3 atoms have been selected out of 4934 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 4934 SELRPN: 3 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 3 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 3 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 3 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 3 atoms have been selected out of 4934 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 4934 SELRPN: 3 atoms have been selected out of 4934 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 4934 SELRPN: 3 atoms have been selected out of 4934 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 4934 SELRPN: 3 atoms have been selected out of 4934 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 4934 SELRPN: 3 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 3 atoms have been selected out of 4934 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 4934 SELRPN: 3 atoms have been selected out of 4934 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 4934 SELRPN: 3 atoms have been selected out of 4934 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 4934 SELRPN: 3 atoms have been selected out of 4934 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 4934 SELRPN: 3 atoms have been selected out of 4934 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 4934 SELRPN: 3 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 3 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 3 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 3 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 3 atoms have been selected out of 4934 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 4934 SELRPN: 2 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 3 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 3 atoms have been selected out of 4934 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 4934 SELRPN: 2 atoms have been selected out of 4934 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 4934 SELRPN: 3 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 3 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 3 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 3 atoms have been selected out of 4934 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 4934 SELRPN: 3 atoms have been selected out of 4934 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 4934 SELRPN: 3 atoms have been selected out of 4934 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 4934 SELRPN: 3 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 3 atoms have been selected out of 4934 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 4934 SELRPN: 3 atoms have been selected out of 4934 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 4934 SELRPN: 3 atoms have been selected out of 4934 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 4934 SELRPN: 3 atoms have been selected out of 4934 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 4934 SELRPN: 3 atoms have been selected out of 4934 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 4934 SELRPN: 3 atoms have been selected out of 4934 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 4934 SELRPN: 3 atoms have been selected out of 4934 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 4934 SELRPN: 3 atoms have been selected out of 4934 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 4934 SELRPN: 3 atoms have been selected out of 4934 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 4934 SELRPN: 3 atoms have been selected out of 4934 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 4934 SELRPN: 3 atoms have been selected out of 4934 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 4934 SELRPN: 3 atoms have been selected out of 4934 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 4934 SELRPN: 3 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 3 atoms have been selected out of 4934 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 4934 SELRPN: 2 atoms have been selected out of 4934 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 4934 SELRPN: 3 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 3 atoms have been selected out of 4934 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 4934 SELRPN: 3 atoms have been selected out of 4934 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 4934 SELRPN: 3 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 3 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 3 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 3 atoms have been selected out of 4934 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 4934 SELRPN: 3 atoms have been selected out of 4934 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 4934 SELRPN: 3 atoms have been selected out of 4934 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 4934 SELRPN: 3 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 3 atoms have been selected out of 4934 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 4934 SELRPN: 3 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 3 atoms have been selected out of 4934 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 4934 SELRPN: 3 atoms have been selected out of 4934 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 4934 SELRPN: 3 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 3 atoms have been selected out of 4934 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 4934 SELRPN: 3 atoms have been selected out of 4934 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 4934 SELRPN: 3 atoms have been selected out of 4934 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 4934 SELRPN: 3 atoms have been selected out of 4934 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 4934 SELRPN: 3 atoms have been selected out of 4934 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 4934 SELRPN: 3 atoms have been selected out of 4934 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 4934 SELRPN: 3 atoms have been selected out of 4934 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 4934 SELRPN: 3 atoms have been selected out of 4934 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 4934 SELRPN: 3 atoms have been selected out of 4934 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 4934 SELRPN: 3 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 3 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 3 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 3 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 3 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 3 atoms have been selected out of 4934 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 4934 SELRPN: 3 atoms have been selected out of 4934 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 4934 SELRPN: 3 atoms have been selected out of 4934 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 4934 SELRPN: 3 atoms have been selected out of 4934 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 4934 SELRPN: 3 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 3 atoms have been selected out of 4934 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 4934 SELRPN: 3 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 3 atoms have been selected out of 4934 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 4934 SELRPN: 3 atoms have been selected out of 4934 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 4934 SELRPN: 3 atoms have been selected out of 4934 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 4934 SELRPN: 3 atoms have been selected out of 4934 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 4934 SELRPN: 3 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 3 atoms have been selected out of 4934 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 4934 SELRPN: 3 atoms have been selected out of 4934 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 4934 SELRPN: 3 atoms have been selected out of 4934 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 4934 SELRPN: 3 atoms have been selected out of 4934 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 4934 SELRPN: 3 atoms have been selected out of 4934 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 4934 SELRPN: 3 atoms have been selected out of 4934 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 4934 SELRPN: 3 atoms have been selected out of 4934 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 4934 SELRPN: 3 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 3 atoms have been selected out of 4934 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 4934 SELRPN: 3 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 3 atoms have been selected out of 4934 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 4934 SELRPN: 3 atoms have been selected out of 4934 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 4934 SELRPN: 3 atoms have been selected out of 4934 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 4934 SELRPN: 3 atoms have been selected out of 4934 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 4934 SELRPN: 3 atoms have been selected out of 4934 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 4934 SELRPN: 3 atoms have been selected out of 4934 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 4934 SELRPN: 3 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 3 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 2 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 3 atoms have been selected out of 4934 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 4934 SELRPN: 3 atoms have been selected out of 4934 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 4934 SELRPN: 3 atoms have been selected out of 4934 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 4934 SELRPN: 3 atoms have been selected out of 4934 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 4934 SELRPN: 3 atoms have been selected out of 4934 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 4934 SELRPN: 3 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 3 atoms have been selected out of 4934 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 4934 SELRPN: 3 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 3 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 2 atoms have been selected out of 4934 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 4934 SELRPN: 3 atoms have been selected out of 4934 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 4934 SELRPN: 3 atoms have been selected out of 4934 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 4934 SELRPN: 3 atoms have been selected out of 4934 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 4934 SELRPN: 3 atoms have been selected out of 4934 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 4934 SELRPN: 3 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 3 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 3 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 2 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 2 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 2 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 2 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 3 atoms have been selected out of 4934 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 4934 SELRPN: 3 atoms have been selected out of 4934 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 4934 SELRPN: 3 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 3 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 3 atoms have been selected out of 4934 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 4934 SELRPN: 3 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 3 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 3 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 3 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 3 atoms have been selected out of 4934 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 4934 SELRPN: 3 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 3 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 3 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 3 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 3 atoms have been selected out of 4934 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 4934 SELRPN: 3 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 3 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 3 atoms have been selected out of 4934 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 4934 SELRPN: 3 atoms have been selected out of 4934 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 4934 SELRPN: 3 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 2 atoms have been selected out of 4934 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 4934 SELRPN: 2 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 2 atoms have been selected out of 4934 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 4934 SELRPN: 2 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 2 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 2 atoms have been selected out of 4934 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 4934 SELRPN: 3 atoms have been selected out of 4934 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 4934 SELRPN: 3 atoms have been selected out of 4934 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 4934 SELRPN: 2 atoms have been selected out of 4934 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 4934 SELRPN: 2 atoms have been selected out of 4934 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 4934 SELRPN: 2 atoms have been selected out of 4934 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 4934 SELRPN: 2 atoms have been selected out of 4934 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 4934 SELRPN: 3 atoms have been selected out of 4934 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 4934 SELRPN: 2 atoms have been selected out of 4934 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 4934 SELRPN: 2 atoms have been selected out of 4934 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 4934 SELRPN: 2 atoms have been selected out of 4934 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 4934 SELRPN: 3 atoms have been selected out of 4934 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 4934 SELRPN: 3 atoms have been selected out of 4934 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 4934 SELRPN: 3 atoms have been selected out of 4934 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 4934 SELRPN: 2 atoms have been selected out of 4934 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 4934 SELRPN: 2 atoms have been selected out of 4934 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 4934 SELRPN: 6 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 2 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 2 atoms have been selected out of 4934 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 4934 SELRPN: 2 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 3 atoms have been selected out of 4934 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 4934 SELRPN: 2 atoms have been selected out of 4934 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 4934 SELRPN: 6 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 3 atoms have been selected out of 4934 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 4934 SELRPN: 2 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 2 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 2 atoms have been selected out of 4934 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 4934 SELRPN: 2 atoms have been selected out of 4934 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 4934 SELRPN: 2 atoms have been selected out of 4934 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 4934 SELRPN: 6 atoms have been selected out of 4934 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 4934 SELRPN: 2 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 6 atoms have been selected out of 4934 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 4934 SELRPN: 3 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 2 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 3 atoms have been selected out of 4934 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 4934 SELRPN: 6 atoms have been selected out of 4934 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 4934 SELRPN: 3 atoms have been selected out of 4934 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 4934 SELRPN: 3 atoms have been selected out of 4934 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 4934 SELRPN: 2 atoms have been selected out of 4934 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 4934 SELRPN: 2 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 2 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 3 atoms have been selected out of 4934 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 4934 SELRPN: 6 atoms have been selected out of 4934 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 4934 SELRPN: 2 atoms have been selected out of 4934 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 4934 SELRPN: 2 atoms have been selected out of 4934 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 4934 SELRPN: 6 atoms have been selected out of 4934 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 4934 SELRPN: 2 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 2 atoms have been selected out of 4934 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 4934 SELRPN: 2 atoms have been selected out of 4934 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 4934 SELRPN: 2 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 3 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 2 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 2 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 3 atoms have been selected out of 4934 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 4934 SELRPN: 6 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 6 atoms have been selected out of 4934 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 4934 SELRPN: 3 atoms have been selected out of 4934 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 4934 SELRPN: 3 atoms have been selected out of 4934 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 4934 SELRPN: 6 atoms have been selected out of 4934 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 4934 SELRPN: 2 atoms have been selected out of 4934 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 4934 SELRPN: 6 atoms have been selected out of 4934 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 4934 SELRPN: 2 atoms have been selected out of 4934 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 4934 SELRPN: 6 atoms have been selected out of 4934 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 4934 SELRPN: 6 atoms have been selected out of 4934 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 4934 SELRPN: 6 atoms have been selected out of 4934 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 4934 SELRPN: 2 atoms have been selected out of 4934 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 4934 SELRPN: 2 atoms have been selected out of 4934 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 4934 SELRPN: 6 atoms have been selected out of 4934 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 4934 SELRPN: 6 atoms have been selected out of 4934 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 4934 SELRPN: 2 atoms have been selected out of 4934 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 4934 SELRPN: 2 atoms have been selected out of 4934 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 4934 SELRPN: 6 atoms have been selected out of 4934 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 4934 SELRPN: 2 atoms have been selected out of 4934 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 4934 SELRPN: 3 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 2 atoms have been selected out of 4934 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 4934 SELRPN: 6 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 3 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 2 atoms have been selected out of 4934 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 4934 SELRPN: 2 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 6 atoms have been selected out of 4934 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 4934 SELRPN: 3 atoms have been selected out of 4934 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 4934 SELRPN: 3 atoms have been selected out of 4934 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 4934 SELRPN: 2 atoms have been selected out of 4934 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 4934 SELRPN: 2 atoms have been selected out of 4934 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 4934 SELRPN: 2 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 2 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 2 atoms have been selected out of 4934 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 4934 SELRPN: 2 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 2 atoms have been selected out of 4934 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 4934 SELRPN: 2 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 6 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 6 atoms have been selected out of 4934 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 4934 SELRPN: 6 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 2 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 2 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 2 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 2 atoms have been selected out of 4934 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 4934 SELRPN: 3 atoms have been selected out of 4934 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 4934 SELRPN: 6 atoms have been selected out of 4934 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 4934 SELRPN: 3 atoms have been selected out of 4934 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 4934 SELRPN: 3 atoms have been selected out of 4934 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 4934 SELRPN: 2 atoms have been selected out of 4934 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 4934 SELRPN: 6 atoms have been selected out of 4934 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 4934 SELRPN: 6 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 2 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 6 atoms have been selected out of 4934 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 4934 SELRPN: 6 atoms have been selected out of 4934 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 4934 SELRPN: 6 atoms have been selected out of 4934 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 4934 SELRPN: 6 atoms have been selected out of 4934 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 4934 SELRPN: 6 atoms have been selected out of 4934 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 4934 SELRPN: 6 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 2 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 2 atoms have been selected out of 4934 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 4934 SELRPN: 6 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 2 atoms have been selected out of 4934 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 4934 SELRPN: 2 atoms have been selected out of 4934 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 4934 SELRPN: 2 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 3 atoms have been selected out of 4934 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 4934 SELRPN: 2 atoms have been selected out of 4934 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 4934 SELRPN: 6 atoms have been selected out of 4934 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 4934 SELRPN: 6 atoms have been selected out of 4934 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 4934 SELRPN: 6 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 6 atoms have been selected out of 4934 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 4934 SELRPN: 2 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 6 atoms have been selected out of 4934 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 4934 SELRPN: 3 atoms have been selected out of 4934 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 4934 SELRPN: 3 atoms have been selected out of 4934 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 4934 SELRPN: 2 atoms have been selected out of 4934 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 4934 SELRPN: 2 atoms have been selected out of 4934 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 4934 SELRPN: 2 atoms have been selected out of 4934 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 4934 SELRPN: 2 atoms have been selected out of 4934 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 4934 SELRPN: 2 atoms have been selected out of 4934 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 4934 SELRPN: 6 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 6 atoms have been selected out of 4934 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 4934 SELRPN: 3 atoms have been selected out of 4934 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 4934 SELRPN: 3 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 2 atoms have been selected out of 4934 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 4934 SELRPN: 2 atoms have been selected out of 4934 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 4934 SELRPN: 6 atoms have been selected out of 4934 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 4934 SELRPN: 2 atoms have been selected out of 4934 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 4934 SELRPN: 2 atoms have been selected out of 4934 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 4934 SELRPN: 6 atoms have been selected out of 4934 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 4934 SELRPN: 2 atoms have been selected out of 4934 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 4934 SELRPN: 6 atoms have been selected out of 4934 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 4934 SELRPN: 3 atoms have been selected out of 4934 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 4934 SELRPN: 3 atoms have been selected out of 4934 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 4934 SELRPN: 2 atoms have been selected out of 4934 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 4934 SELRPN: 6 atoms have been selected out of 4934 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 4934 SELRPN: 6 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 6 atoms have been selected out of 4934 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 4934 SELRPN: 2 atoms have been selected out of 4934 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 4934 SELRPN: 2 atoms have been selected out of 4934 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 4934 SELRPN: 6 atoms have been selected out of 4934 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 4934 SELRPN: 2 atoms have been selected out of 4934 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 4934 SELRPN: 2 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 2 atoms have been selected out of 4934 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 4934 SELRPN: 2 atoms have been selected out of 4934 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 4934 SELRPN: 2 atoms have been selected out of 4934 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 4934 SELRPN: 2 atoms have been selected out of 4934 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 4934 SELRPN: 2 atoms have been selected out of 4934 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 4934 SELRPN: 2 atoms have been selected out of 4934 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 4934 SELRPN: 2 atoms have been selected out of 4934 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 4934 SELRPN: 2 atoms have been selected out of 4934 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 4934 SELRPN: 6 atoms have been selected out of 4934 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 4934 SELRPN: 6 atoms have been selected out of 4934 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 4934 SELRPN: 2 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 2 atoms have been selected out of 4934 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 4934 SELRPN: 2 atoms have been selected out of 4934 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 4934 SELRPN: 2 atoms have been selected out of 4934 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 4934 SELRPN: 2 atoms have been selected out of 4934 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 4934 SELRPN: 2 atoms have been selected out of 4934 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 4934 SELRPN: 2 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 2 atoms have been selected out of 4934 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 4934 SELRPN: 2 atoms have been selected out of 4934 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 4934 SELRPN: 2 atoms have been selected out of 4934 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 4934 SELRPN: 2 atoms have been selected out of 4934 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 4934 SELRPN: 2 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 2 atoms have been selected out of 4934 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 4934 SELRPN: 2 atoms have been selected out of 4934 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 4934 SELRPN: 2 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 2 atoms have been selected out of 4934 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 4934 SELRPN: 3 atoms have been selected out of 4934 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 4934 SELRPN: 3 atoms have been selected out of 4934 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 4934 SELRPN: 3 atoms have been selected out of 4934 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 4934 SELRPN: 2 atoms have been selected out of 4934 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 4934 SELRPN: 2 atoms have been selected out of 4934 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 4934 SELRPN: 2 atoms have been selected out of 4934 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 4934 SELRPN: 6 atoms have been selected out of 4934 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 4934 SELRPN: 2 atoms have been selected out of 4934 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 4934 SELRPN: 2 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 3 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 2 atoms have been selected out of 4934 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 4934 SELRPN: 6 atoms have been selected out of 4934 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 4934 SELRPN: 6 atoms have been selected out of 4934 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 4934 SELRPN: 6 atoms have been selected out of 4934 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 4934 SELRPN: 6 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 2 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 2 atoms have been selected out of 4934 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 4934 SELRPN: 2 atoms have been selected out of 4934 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 4934 SELRPN: 2 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 2 atoms have been selected out of 4934 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 4934 SELRPN: 2 atoms have been selected out of 4934 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 4934 SELRPN: 6 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 6 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 2 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 2 atoms have been selected out of 4934 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 4934 SELRPN: 6 atoms have been selected out of 4934 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 4934 SELRPN: 6 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 6 atoms have been selected out of 4934 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 4934 SELRPN: 3 atoms have been selected out of 4934 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 4934 SELRPN: 3 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 2 atoms have been selected out of 4934 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 4934 SELRPN: 6 atoms have been selected out of 4934 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 4934 SELRPN: 2 atoms have been selected out of 4934 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 4934 SELRPN: 2 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 2 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 2 atoms have been selected out of 4934 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 4934 SELRPN: 6 atoms have been selected out of 4934 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 4934 SELRPN: 2 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 2 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 2 atoms have been selected out of 4934 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 4934 SELRPN: 2 atoms have been selected out of 4934 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 4934 SELRPN: 2 atoms have been selected out of 4934 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 4934 SELRPN: 6 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 6 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 6 atoms have been selected out of 4934 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 4934 SELRPN: 6 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 6 atoms have been selected out of 4934 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 4934 SELRPN: 6 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 2 atoms have been selected out of 4934 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 4934 SELRPN: 2 atoms have been selected out of 4934 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 4934 SELRPN: 2 atoms have been selected out of 4934 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 4934 SELRPN: 2 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 2 atoms have been selected out of 4934 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 4934 SELRPN: 2 atoms have been selected out of 4934 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 4934 SELRPN: 2 atoms have been selected out of 4934 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 4934 SELRPN: 2 atoms have been selected out of 4934 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 4934 SELRPN: 2 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 2 atoms have been selected out of 4934 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 4934 SELRPN: 2 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 2 atoms have been selected out of 4934 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 4934 SELRPN: 6 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 2 atoms have been selected out of 4934 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 4934 SELRPN: 2 atoms have been selected out of 4934 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 4934 SELRPN: 2 atoms have been selected out of 4934 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 4934 SELRPN: 2 atoms have been selected out of 4934 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 4934 SELRPN: 2 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 2 atoms have been selected out of 4934 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 4934 SELRPN: 2 atoms have been selected out of 4934 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 4934 SELRPN: 2 atoms have been selected out of 4934 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 4934 SELRPN: 2 atoms have been selected out of 4934 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 4934 SELRPN: 2 atoms have been selected out of 4934 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 4934 SELRPN: 2 atoms have been selected out of 4934 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 4934 SELRPN: 2 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 6 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 6 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 2 atoms have been selected out of 4934 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 4934 SELRPN: 2 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 2 atoms have been selected out of 4934 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 4934 SELRPN: 6 atoms have been selected out of 4934 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 4934 SELRPN: 3 atoms have been selected out of 4934 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 4934 SELRPN: 3 atoms have been selected out of 4934 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 4934 SELRPN: 6 atoms have been selected out of 4934 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 4934 SELRPN: 2 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 6 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 2 atoms have been selected out of 4934 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 4934 SELRPN: 2 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 2 atoms have been selected out of 4934 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 4934 SELRPN: 2 atoms have been selected out of 4934 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 4934 SELRPN: 2 atoms have been selected out of 4934 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 4934 SELRPN: 2 atoms have been selected out of 4934 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 4934 SELRPN: 2 atoms have been selected out of 4934 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 4934 SELRPN: 2 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 2 atoms have been selected out of 4934 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 4934 SELRPN: 2 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 2 atoms have been selected out of 4934 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 4934 SELRPN: 2 atoms have been selected out of 4934 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 4934 SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN: 2 atoms have been selected out of 4934 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 4934 SELRPN: 2 atoms have been selected out of 4934 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 4934 SELRPN: 2 atoms have been selected out of 4934 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 4934 SELRPN: 2 atoms have been selected out of 4934 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 4934 SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4934 force-constant= 1 -112 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4934 force-constant= 1 127 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4934 force-constant= 1 -102 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4934 force-constant= 1 131 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 10 and name ca ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4934 force-constant= 1 -118 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 10 and name ca ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4934 force-constant= 1 134 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 4934 force-constant= 1 -137 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 4934 force-constant= 1 144 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 12 and name ca ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 4934 force-constant= 1 -113 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 12 and name ca ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4934 force-constant= 1 129 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 13 and name ca ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4934 force-constant= 1 -107 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 13 and name ca ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4934 force-constant= 1 120 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 15 and name ca ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4934 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 15 and name ca ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4934 force-constant= 1 -25 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4934 force-constant= 1 -90 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4934 force-constant= 1 2 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4934 force-constant= 1 84 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 4934 force-constant= 1 14 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 4934 force-constant= 1 -102 34 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4934 force-constant= 1 146 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4934 force-constant= 1 -139 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 4934 force-constant= 1 155 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 4934 force-constant= 1 -124 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 4934 force-constant= 1 128 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 22 and name ca ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4934 force-constant= 1 139 6 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4934 force-constant= 1 -134 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4934 force-constant= 1 147 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4934 force-constant= 1 -105 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4934 force-constant= 1 137 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 4934 force-constant= 1 -124 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4934 force-constant= 1 145 27 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4934 force-constant= 1 135 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4934 force-constant= 1 -60 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4934 force-constant= 1 -28 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4934 force-constant= 1 -91 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4934 force-constant= 1 4 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4934 force-constant= 1 -74 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4934 force-constant= 1 134 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4934 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 4934 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 4934 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 4934 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4934 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4934 force-constant= 1 -37 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 4934 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 4934 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 4934 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4934 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 4934 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 4934 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 4934 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 4934 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 38 and name ca ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 4934 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 38 and name ca ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4934 force-constant= 1 -46 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4934 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4934 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4934 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4934 force-constant= 1 -29 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4934 force-constant= 1 -84 30 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4934 force-constant= 1 134 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4934 force-constant= 1 -59 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 4934 force-constant= 1 -40 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 4934 force-constant= 1 -75 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 4934 force-constant= 1 -12 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4934 force-constant= 1 -105 26 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4934 force-constant= 1 161 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4934 force-constant= 1 -58 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4934 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4934 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 4934 force-constant= 1 -28 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4934 force-constant= 1 -117 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4934 force-constant= 1 127 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 4934 force-constant= 1 -105 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 4934 force-constant= 1 125 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 58 and name ca ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 4934 force-constant= 1 -110 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 58 and name ca ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 4934 force-constant= 1 136 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4934 force-constant= 1 -122 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4934 force-constant= 1 131 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4934 force-constant= 1 -128 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 4934 force-constant= 1 120 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 4934 force-constant= 1 -118 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 4934 force-constant= 1 140 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 64 and name ca ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 4934 force-constant= 1 -93 27 2 DIHEDRAL>assign SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 64 and name ca ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 4934 force-constant= 1 126 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4934 force-constant= 1 -57 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4934 force-constant= 1 -32 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4934 force-constant= 1 -95 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4934 force-constant= 1 154 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4934 force-constant= 1 -103 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4934 force-constant= 1 162 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4934 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4934 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4934 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4934 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4934 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4934 force-constant= 1 -31 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 4934 force-constant= 1 -92 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 4934 force-constant= 1 -18 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 4934 force-constant= 1 -91 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 4934 force-constant= 1 149 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4934 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 4934 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4934 force-constant= 1 -106 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4934 force-constant= 1 134 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 4934 force-constant= 1 -104 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 4934 force-constant= 1 127 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 87 and name ca ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 4934 force-constant= 1 -110 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 87 and name ca ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 4934 force-constant= 1 129 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 88 and name ca ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 88 and name c ) SELRPN: 1 atoms have been selected out of 4934 force-constant= 1 -109 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 88 and name ca ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 88 and name c ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 89 and name n ) SELRPN: 1 atoms have been selected out of 4934 force-constant= 1 131 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 88 and name c ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 89 and name n ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 89 and name ca ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 89 and name c ) SELRPN: 1 atoms have been selected out of 4934 force-constant= 1 -103 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 89 and name n ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 89 and name ca ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 89 and name c ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 90 and name n ) SELRPN: 1 atoms have been selected out of 4934 force-constant= 1 137 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 89 and name c ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 90 and name n ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 90 and name ca ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 4934 force-constant= 1 -122 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 90 and name n ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 90 and name ca ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 4934 force-constant= 1 135 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4934 force-constant= 1 -117 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4934 force-constant= 1 126 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4934 force-constant= 1 -104 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4934 force-constant= 1 116 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4934 force-constant= 1 -114 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4934 force-constant= 1 125 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4934 force-constant= 1 -82 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4934 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 4934 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 $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 3348 atoms have been selected out of 4934 SELRPN: 3348 atoms have been selected out of 4934 SELRPN: 3348 atoms have been selected out of 4934 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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 4934 SELRPN: 1586 atoms have been selected out of 4934 SELRPN: 1586 atoms have been selected out of 4934 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4934 atoms have been selected out of 4934 SELRPN: 4934 atoms have been selected out of 4934 SELRPN: 4934 atoms have been selected out of 4934 SELRPN: 4934 atoms have been selected out of 4934 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 4934 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 10044 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 12343 exclusions, 4145 interactions(1-4) and 8198 GB exclusions NBONDS: found 465925 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-8782.745 grad(E)=24.045 E(BOND)=447.478 E(ANGL)=195.618 | | E(DIHE)=719.744 E(IMPR)=0.419 E(VDW )=966.285 E(ELEC)=-11141.003 | | E(HARM)=0.000 E(CDIH)=0.948 E(NCS )=0.000 E(NOE )=27.766 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-8870.925 grad(E)=23.326 E(BOND)=452.312 E(ANGL)=202.526 | | E(DIHE)=719.744 E(IMPR)=0.419 E(VDW )=957.700 E(ELEC)=-11232.340 | | E(HARM)=0.000 E(CDIH)=0.948 E(NCS )=0.000 E(NOE )=27.766 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-8995.058 grad(E)=23.089 E(BOND)=535.791 E(ANGL)=319.322 | | E(DIHE)=719.744 E(IMPR)=0.419 E(VDW )=931.097 E(ELEC)=-11530.144 | | E(HARM)=0.000 E(CDIH)=0.948 E(NCS )=0.000 E(NOE )=27.766 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-9153.563 grad(E)=22.553 E(BOND)=655.930 E(ANGL)=246.030 | | E(DIHE)=719.744 E(IMPR)=0.419 E(VDW )=908.159 E(ELEC)=-11712.558 | | E(HARM)=0.000 E(CDIH)=0.948 E(NCS )=0.000 E(NOE )=27.766 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-9217.839 grad(E)=22.729 E(BOND)=868.250 E(ANGL)=203.881 | | E(DIHE)=719.744 E(IMPR)=0.419 E(VDW )=884.074 E(ELEC)=-11922.921 | | E(HARM)=0.000 E(CDIH)=0.948 E(NCS )=0.000 E(NOE )=27.766 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-9444.245 grad(E)=22.540 E(BOND)=904.975 E(ANGL)=206.379 | | E(DIHE)=719.744 E(IMPR)=0.419 E(VDW )=883.182 E(ELEC)=-12187.657 | | E(HARM)=0.000 E(CDIH)=0.948 E(NCS )=0.000 E(NOE )=27.766 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0013 ----------------------- | Etotal =-9597.540 grad(E)=23.480 E(BOND)=1212.953 E(ANGL)=230.936 | | E(DIHE)=719.744 E(IMPR)=0.419 E(VDW )=897.222 E(ELEC)=-12687.527 | | E(HARM)=0.000 E(CDIH)=0.948 E(NCS )=0.000 E(NOE )=27.766 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0010 ----------------------- | Etotal =-9943.791 grad(E)=24.968 E(BOND)=1076.049 E(ANGL)=294.783 | | E(DIHE)=719.744 E(IMPR)=0.419 E(VDW )=937.691 E(ELEC)=-13001.190 | | E(HARM)=0.000 E(CDIH)=0.948 E(NCS )=0.000 E(NOE )=27.766 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= -0.0001 ----------------------- | Etotal =-9946.625 grad(E)=24.548 E(BOND)=1075.658 E(ANGL)=272.691 | | E(DIHE)=719.744 E(IMPR)=0.419 E(VDW )=931.868 E(ELEC)=-12975.717 | | E(HARM)=0.000 E(CDIH)=0.948 E(NCS )=0.000 E(NOE )=27.766 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0004 ----------------------- | Etotal =-10311.938 grad(E)=23.739 E(BOND)=1044.069 E(ANGL)=273.070 | | E(DIHE)=719.744 E(IMPR)=0.419 E(VDW )=970.573 E(ELEC)=-13348.527 | | E(HARM)=0.000 E(CDIH)=0.948 E(NCS )=0.000 E(NOE )=27.766 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-10314.401 grad(E)=23.510 E(BOND)=1037.049 E(ANGL)=255.622 | | E(DIHE)=719.744 E(IMPR)=0.419 E(VDW )=965.719 E(ELEC)=-13321.668 | | E(HARM)=0.000 E(CDIH)=0.948 E(NCS )=0.000 E(NOE )=27.766 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0004 ----------------------- | Etotal =-10478.129 grad(E)=22.787 E(BOND)=795.471 E(ANGL)=235.548 | | E(DIHE)=719.744 E(IMPR)=0.419 E(VDW )=953.298 E(ELEC)=-13211.322 | | E(HARM)=0.000 E(CDIH)=0.948 E(NCS )=0.000 E(NOE )=27.766 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =-10480.447 grad(E)=22.614 E(BOND)=813.142 E(ANGL)=226.245 | | E(DIHE)=719.744 E(IMPR)=0.419 E(VDW )=954.365 E(ELEC)=-13223.075 | | E(HARM)=0.000 E(CDIH)=0.948 E(NCS )=0.000 E(NOE )=27.766 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0004 ----------------------- | Etotal =-10556.373 grad(E)=22.336 E(BOND)=721.484 E(ANGL)=207.153 | | E(DIHE)=719.744 E(IMPR)=0.419 E(VDW )=951.861 E(ELEC)=-13185.747 | | E(HARM)=0.000 E(CDIH)=0.948 E(NCS )=0.000 E(NOE )=27.766 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-10566.349 grad(E)=22.477 E(BOND)=688.004 E(ANGL)=212.318 | | E(DIHE)=719.744 E(IMPR)=0.419 E(VDW )=950.897 E(ELEC)=-13166.444 | | E(HARM)=0.000 E(CDIH)=0.948 E(NCS )=0.000 E(NOE )=27.766 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-10623.167 grad(E)=22.546 E(BOND)=628.051 E(ANGL)=273.620 | | E(DIHE)=719.744 E(IMPR)=0.419 E(VDW )=941.947 E(ELEC)=-13215.662 | | E(HARM)=0.000 E(CDIH)=0.948 E(NCS )=0.000 E(NOE )=27.766 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0000 ----------------------- | Etotal =-10623.429 grad(E)=22.495 E(BOND)=631.145 E(ANGL)=266.642 | | E(DIHE)=719.744 E(IMPR)=0.419 E(VDW )=942.443 E(ELEC)=-13212.535 | | E(HARM)=0.000 E(CDIH)=0.948 E(NCS )=0.000 E(NOE )=27.766 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-10716.376 grad(E)=22.409 E(BOND)=587.859 E(ANGL)=257.381 | | E(DIHE)=719.744 E(IMPR)=0.419 E(VDW )=937.615 E(ELEC)=-13248.106 | | E(HARM)=0.000 E(CDIH)=0.948 E(NCS )=0.000 E(NOE )=27.766 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0009 ----------------------- | Etotal =-10782.636 grad(E)=22.814 E(BOND)=592.300 E(ANGL)=249.732 | | E(DIHE)=719.744 E(IMPR)=0.419 E(VDW )=937.119 E(ELEC)=-13310.663 | | E(HARM)=0.000 E(CDIH)=0.948 E(NCS )=0.000 E(NOE )=27.766 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 466133 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0008 ----------------------- | Etotal =-10979.797 grad(E)=22.849 E(BOND)=700.310 E(ANGL)=227.691 | | E(DIHE)=719.744 E(IMPR)=0.419 E(VDW )=914.500 E(ELEC)=-13571.174 | | E(HARM)=0.000 E(CDIH)=0.948 E(NCS )=0.000 E(NOE )=27.766 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0002 ----------------------- | Etotal =-10991.539 grad(E)=23.200 E(BOND)=757.136 E(ANGL)=243.406 | | E(DIHE)=719.744 E(IMPR)=0.419 E(VDW )=911.928 E(ELEC)=-13652.885 | | E(HARM)=0.000 E(CDIH)=0.948 E(NCS )=0.000 E(NOE )=27.766 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-11019.937 grad(E)=23.586 E(BOND)=1150.553 E(ANGL)=275.077 | | E(DIHE)=719.744 E(IMPR)=0.419 E(VDW )=885.825 E(ELEC)=-14080.269 | | E(HARM)=0.000 E(CDIH)=0.948 E(NCS )=0.000 E(NOE )=27.766 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= -0.0003 ----------------------- | Etotal =-11104.747 grad(E)=22.374 E(BOND)=924.655 E(ANGL)=211.306 | | E(DIHE)=719.744 E(IMPR)=0.419 E(VDW )=894.200 E(ELEC)=-13883.784 | | E(HARM)=0.000 E(CDIH)=0.948 E(NCS )=0.000 E(NOE )=27.766 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0003 ----------------------- | Etotal =-11145.718 grad(E)=22.287 E(BOND)=867.755 E(ANGL)=208.144 | | E(DIHE)=719.744 E(IMPR)=0.419 E(VDW )=892.504 E(ELEC)=-13862.997 | | E(HARM)=0.000 E(CDIH)=0.948 E(NCS )=0.000 E(NOE )=27.766 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0008 ----------------------- | Etotal =-11187.003 grad(E)=22.514 E(BOND)=776.025 E(ANGL)=212.652 | | E(DIHE)=719.744 E(IMPR)=0.419 E(VDW )=889.696 E(ELEC)=-13814.253 | | E(HARM)=0.000 E(CDIH)=0.948 E(NCS )=0.000 E(NOE )=27.766 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-11228.614 grad(E)=22.953 E(BOND)=737.338 E(ANGL)=273.968 | | E(DIHE)=719.744 E(IMPR)=0.419 E(VDW )=906.380 E(ELEC)=-13895.176 | | E(HARM)=0.000 E(CDIH)=0.948 E(NCS )=0.000 E(NOE )=27.766 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= -0.0002 ----------------------- | Etotal =-11243.325 grad(E)=22.461 E(BOND)=743.662 E(ANGL)=232.727 | | E(DIHE)=719.744 E(IMPR)=0.419 E(VDW )=899.947 E(ELEC)=-13868.537 | | E(HARM)=0.000 E(CDIH)=0.948 E(NCS )=0.000 E(NOE )=27.766 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0004 ----------------------- | Etotal =-11296.464 grad(E)=22.497 E(BOND)=734.804 E(ANGL)=246.626 | | E(DIHE)=719.744 E(IMPR)=0.419 E(VDW )=919.660 E(ELEC)=-13946.430 | | E(HARM)=0.000 E(CDIH)=0.948 E(NCS )=0.000 E(NOE )=27.766 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0003 ----------------------- | Etotal =-11305.117 grad(E)=22.693 E(BOND)=744.466 E(ANGL)=262.520 | | E(DIHE)=719.744 E(IMPR)=0.419 E(VDW )=934.882 E(ELEC)=-13995.861 | | E(HARM)=0.000 E(CDIH)=0.948 E(NCS )=0.000 E(NOE )=27.766 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0003 ----------------------- | Etotal =-11363.189 grad(E)=22.360 E(BOND)=706.436 E(ANGL)=217.415 | | E(DIHE)=719.744 E(IMPR)=0.419 E(VDW )=949.120 E(ELEC)=-13985.036 | | E(HARM)=0.000 E(CDIH)=0.948 E(NCS )=0.000 E(NOE )=27.766 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-11363.241 grad(E)=22.345 E(BOND)=707.193 E(ANGL)=217.368 | | E(DIHE)=719.744 E(IMPR)=0.419 E(VDW )=948.671 E(ELEC)=-13985.349 | | E(HARM)=0.000 E(CDIH)=0.948 E(NCS )=0.000 E(NOE )=27.766 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0003 ----------------------- | Etotal =-11404.588 grad(E)=22.276 E(BOND)=708.682 E(ANGL)=212.910 | | E(DIHE)=719.744 E(IMPR)=0.419 E(VDW )=953.483 E(ELEC)=-14028.540 | | E(HARM)=0.000 E(CDIH)=0.948 E(NCS )=0.000 E(NOE )=27.766 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0014 ----------------------- | Etotal =-11475.442 grad(E)=22.735 E(BOND)=769.678 E(ANGL)=241.551 | | E(DIHE)=719.744 E(IMPR)=0.419 E(VDW )=980.595 E(ELEC)=-14216.142 | | E(HARM)=0.000 E(CDIH)=0.948 E(NCS )=0.000 E(NOE )=27.766 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0007 ----------------------- | Etotal =-11550.930 grad(E)=22.994 E(BOND)=923.495 E(ANGL)=255.810 | | E(DIHE)=719.744 E(IMPR)=0.419 E(VDW )=1007.734 E(ELEC)=-14486.845 | | E(HARM)=0.000 E(CDIH)=0.948 E(NCS )=0.000 E(NOE )=27.766 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= -0.0002 ----------------------- | Etotal =-11562.068 grad(E)=22.596 E(BOND)=868.816 E(ANGL)=235.700 | | E(DIHE)=719.744 E(IMPR)=0.419 E(VDW )=998.210 E(ELEC)=-14413.670 | | E(HARM)=0.000 E(CDIH)=0.948 E(NCS )=0.000 E(NOE )=27.766 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0005 ----------------------- | Etotal =-11675.912 grad(E)=22.343 E(BOND)=790.851 E(ANGL)=215.961 | | E(DIHE)=719.744 E(IMPR)=0.419 E(VDW )=1019.541 E(ELEC)=-14451.141 | | E(HARM)=0.000 E(CDIH)=0.948 E(NCS )=0.000 E(NOE )=27.766 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 466756 intra-atom interactions --------------- cycle= 37 ------ stepsize= 0.0005 ----------------------- | Etotal =-11720.446 grad(E)=22.571 E(BOND)=757.373 E(ANGL)=215.779 | | E(DIHE)=719.744 E(IMPR)=0.419 E(VDW )=1048.849 E(ELEC)=-14491.323 | | E(HARM)=0.000 E(CDIH)=0.948 E(NCS )=0.000 E(NOE )=27.766 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0011 ----------------------- | Etotal =-11563.603 grad(E)=25.287 E(BOND)=867.273 E(ANGL)=439.239 | | E(DIHE)=719.744 E(IMPR)=0.419 E(VDW )=1107.841 E(ELEC)=-14726.832 | | E(HARM)=0.000 E(CDIH)=0.948 E(NCS )=0.000 E(NOE )=27.766 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0004 ----------------------- | Etotal =-11773.103 grad(E)=22.387 E(BOND)=755.538 E(ANGL)=228.151 | | E(DIHE)=719.744 E(IMPR)=0.419 E(VDW )=1066.425 E(ELEC)=-14572.093 | | E(HARM)=0.000 E(CDIH)=0.948 E(NCS )=0.000 E(NOE )=27.766 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0004 ----------------------- | Etotal =-11812.864 grad(E)=22.261 E(BOND)=704.112 E(ANGL)=223.689 | | E(DIHE)=719.744 E(IMPR)=0.419 E(VDW )=1056.090 E(ELEC)=-14545.632 | | E(HARM)=0.000 E(CDIH)=0.948 E(NCS )=0.000 E(NOE )=27.766 | | 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 | ------------------------------------------------------------------------------- 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 4934 X-PLOR> vector do (refx=x) (all) SELRPN: 4934 atoms have been selected out of 4934 X-PLOR> vector do (refy=y) (all) SELRPN: 4934 atoms have been selected out of 4934 X-PLOR> vector do (refz=z) (all) SELRPN: 4934 atoms have been selected out of 4934 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 4934 atoms have been selected out of 4934 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 1895 atoms have been selected out of 4934 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 4934 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 4934 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 4934 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 4934 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 4934 atoms have been selected out of 4934 SELRPN: 4934 atoms have been selected out of 4934 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 4934 SELRPN: 0 atoms have been selected out of 4934 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 14802 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 12343 exclusions, 4145 interactions(1-4) and 8198 GB exclusions NBONDS: found 466850 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 =-11812.864 grad(E)=22.261 E(BOND)=704.112 E(ANGL)=223.689 | | E(DIHE)=719.744 E(IMPR)=0.419 E(VDW )=1056.090 E(ELEC)=-14545.632 | | E(HARM)=0.000 E(CDIH)=0.948 E(NCS )=0.000 E(NOE )=27.766 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-11822.675 grad(E)=21.311 E(BOND)=691.280 E(ANGL)=222.797 | | E(DIHE)=719.726 E(IMPR)=12.397 E(VDW )=1048.246 E(ELEC)=-14545.768 | | E(HARM)=0.000 E(CDIH)=0.938 E(NCS )=0.000 E(NOE )=27.708 | | 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= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-11984.372 grad(E)=15.658 E(BOND)=586.563 E(ANGL)=215.033 | | E(DIHE)=719.571 E(IMPR)=12.814 E(VDW )=1000.552 E(ELEC)=-14546.996 | | E(HARM)=0.024 E(CDIH)=0.851 E(NCS )=0.000 E(NOE )=27.215 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0001 ----------------------- | Etotal =-12260.990 grad(E)=7.817 E(BOND)=384.589 E(ANGL)=194.085 | | E(DIHE)=719.107 E(IMPR)=14.107 E(VDW )=950.924 E(ELEC)=-14550.753 | | E(HARM)=0.337 E(CDIH)=0.632 E(NCS )=0.000 E(NOE )=25.980 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0001 ----------------------- | Etotal =-12328.139 grad(E)=6.992 E(BOND)=349.978 E(ANGL)=180.652 | | E(DIHE)=718.752 E(IMPR)=15.511 E(VDW )=934.069 E(ELEC)=-14553.689 | | E(HARM)=0.841 E(CDIH)=0.515 E(NCS )=0.000 E(NOE )=25.231 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0002 ----------------------- | Etotal =-12429.174 grad(E)=4.450 E(BOND)=302.347 E(ANGL)=175.998 | | E(DIHE)=717.855 E(IMPR)=12.968 E(VDW )=908.545 E(ELEC)=-14571.911 | | E(HARM)=1.041 E(CDIH)=0.483 E(NCS )=0.000 E(NOE )=23.501 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0002 ----------------------- | Etotal =-12466.165 grad(E)=6.071 E(BOND)=313.933 E(ANGL)=177.030 | | E(DIHE)=716.898 E(IMPR)=10.461 E(VDW )=883.013 E(ELEC)=-14591.495 | | E(HARM)=1.663 E(CDIH)=0.614 E(NCS )=0.000 E(NOE )=21.718 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0004 ----------------------- | Etotal =-12588.259 grad(E)=5.392 E(BOND)=321.202 E(ANGL)=153.842 | | E(DIHE)=714.779 E(IMPR)=12.477 E(VDW )=829.083 E(ELEC)=-14642.234 | | E(HARM)=3.584 E(CDIH)=1.502 E(NCS )=0.000 E(NOE )=17.505 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0002 ----------------------- | Etotal =-12568.485 grad(E)=7.161 E(BOND)=358.216 E(ANGL)=151.953 | | E(DIHE)=713.655 E(IMPR)=50.778 E(VDW )=803.473 E(ELEC)=-14669.837 | | E(HARM)=5.321 E(CDIH)=2.499 E(NCS )=0.000 E(NOE )=15.457 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-12594.322 grad(E)=5.606 E(BOND)=326.509 E(ANGL)=152.884 | | E(DIHE)=714.561 E(IMPR)=12.699 E(VDW )=823.952 E(ELEC)=-14647.562 | | E(HARM)=3.881 E(CDIH)=1.658 E(NCS )=0.000 E(NOE )=17.097 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0001 ----------------------- | Etotal =-12602.812 grad(E)=6.192 E(BOND)=340.444 E(ANGL)=151.797 | | E(DIHE)=714.106 E(IMPR)=13.168 E(VDW )=813.515 E(ELEC)=-14658.707 | | E(HARM)=4.561 E(CDIH)=2.040 E(NCS )=0.000 E(NOE )=16.263 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 466880 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 12 ------ stepsize= 0.0004 ----------------------- | Etotal =-12640.793 grad(E)=5.940 E(BOND)=336.900 E(ANGL)=132.473 | | E(DIHE)=711.583 E(IMPR)=105.710 E(VDW )=759.994 E(ELEC)=-14712.886 | | E(HARM)=9.164 E(CDIH)=3.726 E(NCS )=0.000 E(NOE )=12.543 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 466884 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 13 ------ stepsize= 0.0034 ----------------------- | Etotal =-4717.638 grad(E)=73.935 E(BOND)=7308.423 E(ANGL)=1297.411 | | E(DIHE)=697.941 E(IMPR)=205.012 E(VDW )=572.397 E(ELEC)=-15168.115 | | E(HARM)=157.823 E(CDIH)=206.890 E(NCS )=0.000 E(NOE )=4.580 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 466914 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 14 ------ stepsize= 0.0004 ----------------------- | Etotal =-12774.574 grad(E)=4.165 E(BOND)=329.718 E(ANGL)=150.218 | | E(DIHE)=708.019 E(IMPR)=93.321 E(VDW )=701.312 E(ELEC)=-14790.634 | | E(HARM)=18.478 E(CDIH)=6.241 E(NCS )=0.000 E(NOE )=8.752 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0001 ----------------------- | Etotal =-12782.409 grad(E)=5.165 E(BOND)=347.748 E(ANGL)=162.507 | | E(DIHE)=706.999 E(IMPR)=91.170 E(VDW )=686.018 E(ELEC)=-14814.566 | | E(HARM)=22.254 E(CDIH)=7.647 E(NCS )=0.000 E(NOE )=7.815 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0005 ----------------------- | Etotal =-12890.299 grad(E)=4.141 E(BOND)=313.005 E(ANGL)=160.435 | | E(DIHE)=705.282 E(IMPR)=74.315 E(VDW )=664.251 E(ELEC)=-14847.928 | | E(HARM)=30.026 E(CDIH)=2.895 E(NCS )=0.000 E(NOE )=7.420 | | 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= 17 ------ stepsize= 0.0001 ----------------------- | Etotal =-12896.210 grad(E)=4.954 E(BOND)=320.664 E(ANGL)=163.935 | | E(DIHE)=704.789 E(IMPR)=71.088 E(VDW )=658.495 E(ELEC)=-14857.685 | | E(HARM)=32.798 E(CDIH)=2.352 E(NCS )=0.000 E(NOE )=7.354 | | 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= 18 ------ stepsize= 0.0006 ----------------------- | Etotal =-12948.650 grad(E)=5.891 E(BOND)=341.750 E(ANGL)=157.488 | | E(DIHE)=704.017 E(IMPR)=59.681 E(VDW )=646.217 E(ELEC)=-14909.281 | | E(HARM)=42.524 E(CDIH)=0.865 E(NCS )=0.000 E(NOE )=8.089 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= -0.0002 ----------------------- | Etotal =-12968.672 grad(E)=3.655 E(BOND)=304.201 E(ANGL)=154.696 | | E(DIHE)=704.288 E(IMPR)=62.215 E(VDW )=650.075 E(ELEC)=-14891.686 | | E(HARM)=38.773 E(CDIH)=0.966 E(NCS )=0.000 E(NOE )=7.800 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0004 ----------------------- | Etotal =-13019.048 grad(E)=3.143 E(BOND)=297.776 E(ANGL)=148.249 | | E(DIHE)=703.782 E(IMPR)=58.039 E(VDW )=643.086 E(ELEC)=-14920.756 | | E(HARM)=42.292 E(CDIH)=0.615 E(NCS )=0.000 E(NOE )=7.869 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0001 ----------------------- | Etotal =-13021.496 grad(E)=3.858 E(BOND)=305.251 E(ANGL)=148.054 | | E(DIHE)=703.645 E(IMPR)=57.120 E(VDW )=641.269 E(ELEC)=-14928.726 | | E(HARM)=43.387 E(CDIH)=0.600 E(NCS )=0.000 E(NOE )=7.902 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0005 ----------------------- | Etotal =-13078.354 grad(E)=3.199 E(BOND)=301.767 E(ANGL)=137.364 | | E(DIHE)=703.115 E(IMPR)=56.357 E(VDW )=633.148 E(ELEC)=-14967.725 | | E(HARM)=48.515 E(CDIH)=0.940 E(NCS )=0.000 E(NOE )=8.165 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0000 ----------------------- | Etotal =-13078.760 grad(E)=3.462 E(BOND)=304.972 E(ANGL)=137.393 | | E(DIHE)=703.071 E(IMPR)=56.365 E(VDW )=632.472 E(ELEC)=-14971.302 | | E(HARM)=49.064 E(CDIH)=1.003 E(NCS )=0.000 E(NOE )=8.201 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0005 ----------------------- | Etotal =-13123.817 grad(E)=3.171 E(BOND)=302.013 E(ANGL)=139.193 | | E(DIHE)=702.788 E(IMPR)=54.537 E(VDW )=630.989 E(ELEC)=-15018.581 | | E(HARM)=54.352 E(CDIH)=1.954 E(NCS )=0.000 E(NOE )=8.938 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-13123.844 grad(E)=3.097 E(BOND)=301.281 E(ANGL)=138.927 | | E(DIHE)=702.795 E(IMPR)=54.563 E(VDW )=631.007 E(ELEC)=-15017.454 | | E(HARM)=54.208 E(CDIH)=1.912 E(NCS )=0.000 E(NOE )=8.918 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0005 ----------------------- | Etotal =-13167.317 grad(E)=2.839 E(BOND)=298.835 E(ANGL)=137.391 | | E(DIHE)=702.063 E(IMPR)=54.640 E(VDW )=631.135 E(ELEC)=-15063.064 | | E(HARM)=60.255 E(CDIH)=1.935 E(NCS )=0.000 E(NOE )=9.493 | | 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= 27 ------ stepsize= 0.0001 ----------------------- | Etotal =-13168.460 grad(E)=3.331 E(BOND)=304.110 E(ANGL)=138.115 | | E(DIHE)=701.921 E(IMPR)=54.706 E(VDW )=631.287 E(ELEC)=-15071.752 | | E(HARM)=61.543 E(CDIH)=1.996 E(NCS )=0.000 E(NOE )=9.614 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0005 ----------------------- | Etotal =-13226.129 grad(E)=3.038 E(BOND)=307.481 E(ANGL)=130.707 | | E(DIHE)=700.404 E(IMPR)=56.953 E(VDW )=627.364 E(ELEC)=-15134.375 | | E(HARM)=72.603 E(CDIH)=3.222 E(NCS )=0.000 E(NOE )=9.513 | | 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= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-13231.386 grad(E)=4.097 E(BOND)=321.905 E(ANGL)=131.351 | | E(DIHE)=699.779 E(IMPR)=58.053 E(VDW )=626.226 E(ELEC)=-15159.985 | | E(HARM)=77.687 E(CDIH)=4.088 E(NCS )=0.000 E(NOE )=9.511 | | 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= 30 ------ stepsize= 0.0005 ----------------------- | Etotal =-13299.635 grad(E)=3.744 E(BOND)=330.538 E(ANGL)=141.220 | | E(DIHE)=697.463 E(IMPR)=61.475 E(VDW )=619.998 E(ELEC)=-15261.280 | | E(HARM)=98.468 E(CDIH)=3.408 E(NCS )=0.000 E(NOE )=9.074 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-13300.111 grad(E)=4.050 E(BOND)=335.138 E(ANGL)=143.426 | | E(DIHE)=697.257 E(IMPR)=61.842 E(VDW )=619.603 E(ELEC)=-15270.476 | | E(HARM)=100.570 E(CDIH)=3.480 E(NCS )=0.000 E(NOE )=9.050 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 467046 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 32 ------ stepsize= 0.0006 ----------------------- | Etotal =-13353.726 grad(E)=3.773 E(BOND)=344.303 E(ANGL)=157.100 | | E(DIHE)=694.487 E(IMPR)=64.498 E(VDW )=617.643 E(ELEC)=-15367.363 | | E(HARM)=124.688 E(CDIH)=2.280 E(NCS )=0.000 E(NOE )=8.638 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= -0.0001 ----------------------- | Etotal =-13355.428 grad(E)=3.201 E(BOND)=335.308 E(ANGL)=153.678 | | E(DIHE)=694.893 E(IMPR)=64.014 E(VDW )=617.724 E(ELEC)=-15352.912 | | E(HARM)=120.798 E(CDIH)=2.392 E(NCS )=0.000 E(NOE )=8.678 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0005 ----------------------- | Etotal =-13398.036 grad(E)=2.831 E(BOND)=322.638 E(ANGL)=159.062 | | E(DIHE)=693.492 E(IMPR)=63.415 E(VDW )=617.550 E(ELEC)=-15398.052 | | E(HARM)=134.029 E(CDIH)=1.666 E(NCS )=0.000 E(NOE )=8.164 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0001 ----------------------- | Etotal =-13399.628 grad(E)=3.398 E(BOND)=326.492 E(ANGL)=161.375 | | E(DIHE)=693.168 E(IMPR)=63.330 E(VDW )=617.645 E(ELEC)=-15408.632 | | E(HARM)=137.322 E(CDIH)=1.607 E(NCS )=0.000 E(NOE )=8.064 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0005 ----------------------- | Etotal =-13443.465 grad(E)=3.243 E(BOND)=311.832 E(ANGL)=166.115 | | E(DIHE)=691.931 E(IMPR)=63.915 E(VDW )=619.608 E(ELEC)=-15459.882 | | E(HARM)=154.471 E(CDIH)=0.908 E(NCS )=0.000 E(NOE )=7.638 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0000 ----------------------- | Etotal =-13443.465 grad(E)=3.229 E(BOND)=311.738 E(ANGL)=166.066 | | E(DIHE)=691.937 E(IMPR)=63.911 E(VDW )=619.595 E(ELEC)=-15459.647 | | E(HARM)=154.388 E(CDIH)=0.909 E(NCS )=0.000 E(NOE )=7.639 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0005 ----------------------- | Etotal =-13489.456 grad(E)=2.786 E(BOND)=299.068 E(ANGL)=169.323 | | E(DIHE)=690.563 E(IMPR)=62.854 E(VDW )=622.723 E(ELEC)=-15511.253 | | E(HARM)=169.359 E(CDIH)=0.478 E(NCS )=0.000 E(NOE )=7.430 | | 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= 39 ------ stepsize= 0.0001 ----------------------- | Etotal =-13490.992 grad(E)=3.295 E(BOND)=302.692 E(ANGL)=171.615 | | E(DIHE)=690.266 E(IMPR)=62.697 E(VDW )=623.573 E(ELEC)=-15522.581 | | E(HARM)=172.879 E(CDIH)=0.452 E(NCS )=0.000 E(NOE )=7.416 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0006 ----------------------- | Etotal =-13533.630 grad(E)=3.597 E(BOND)=311.529 E(ANGL)=181.396 | | E(DIHE)=688.653 E(IMPR)=62.281 E(VDW )=625.160 E(ELEC)=-15603.181 | | E(HARM)=192.510 E(CDIH)=0.776 E(NCS )=0.000 E(NOE )=7.246 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4934 atoms have been selected out of 4934 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4934 atoms have been selected out of 4934 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4934 atoms have been selected out of 4934 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 14802 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-13726.139 grad(E)=3.644 E(BOND)=311.529 E(ANGL)=181.396 | | E(DIHE)=688.653 E(IMPR)=62.281 E(VDW )=625.160 E(ELEC)=-15603.181 | | E(HARM)=0.000 E(CDIH)=0.776 E(NCS )=0.000 E(NOE )=7.246 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-13735.176 grad(E)=2.972 E(BOND)=305.549 E(ANGL)=180.035 | | E(DIHE)=688.598 E(IMPR)=62.300 E(VDW )=624.763 E(ELEC)=-15604.342 | | E(HARM)=0.004 E(CDIH)=0.691 E(NCS )=0.000 E(NOE )=7.227 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-13752.088 grad(E)=2.182 E(BOND)=299.604 E(ANGL)=175.860 | | E(DIHE)=688.369 E(IMPR)=62.415 E(VDW )=623.143 E(ELEC)=-15609.212 | | E(HARM)=0.095 E(CDIH)=0.485 E(NCS )=0.000 E(NOE )=7.153 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-13766.970 grad(E)=1.594 E(BOND)=300.592 E(ANGL)=172.012 | | E(DIHE)=688.075 E(IMPR)=62.685 E(VDW )=621.377 E(ELEC)=-15619.453 | | E(HARM)=0.169 E(CDIH)=0.558 E(NCS )=0.000 E(NOE )=7.016 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-13775.250 grad(E)=2.266 E(BOND)=313.041 E(ANGL)=168.478 | | E(DIHE)=687.637 E(IMPR)=63.168 E(VDW )=618.898 E(ELEC)=-15634.702 | | E(HARM)=0.409 E(CDIH)=0.993 E(NCS )=0.000 E(NOE )=6.828 | | 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= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-13797.964 grad(E)=2.425 E(BOND)=327.909 E(ANGL)=163.903 | | E(DIHE)=686.761 E(IMPR)=65.893 E(VDW )=614.567 E(ELEC)=-15667.134 | | E(HARM)=1.276 E(CDIH)=2.360 E(NCS )=0.000 E(NOE )=6.500 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0000 ----------------------- | Etotal =-13797.981 grad(E)=2.361 E(BOND)=327.083 E(ANGL)=163.883 | | E(DIHE)=686.784 E(IMPR)=65.815 E(VDW )=614.671 E(ELEC)=-15666.271 | | E(HARM)=1.244 E(CDIH)=2.302 E(NCS )=0.000 E(NOE )=6.507 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0005 ----------------------- | Etotal =-13822.359 grad(E)=2.141 E(BOND)=327.819 E(ANGL)=166.509 | | E(DIHE)=685.765 E(IMPR)=68.845 E(VDW )=612.138 E(ELEC)=-15695.705 | | E(HARM)=2.802 E(CDIH)=3.038 E(NCS )=0.000 E(NOE )=6.430 | | 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= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-13822.513 grad(E)=2.313 E(BOND)=329.218 E(ANGL)=167.178 | | E(DIHE)=685.678 E(IMPR)=69.139 E(VDW )=611.963 E(ELEC)=-15698.247 | | E(HARM)=2.978 E(CDIH)=3.152 E(NCS )=0.000 E(NOE )=6.428 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0006 ----------------------- | Etotal =-13853.072 grad(E)=2.098 E(BOND)=318.044 E(ANGL)=172.458 | | E(DIHE)=684.522 E(IMPR)=72.638 E(VDW )=612.577 E(ELEC)=-15728.339 | | E(HARM)=5.476 E(CDIH)=3.002 E(NCS )=0.000 E(NOE )=6.551 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0003 ----------------------- | Etotal =-13856.208 grad(E)=2.846 E(BOND)=320.423 E(ANGL)=176.699 | | E(DIHE)=684.015 E(IMPR)=74.409 E(VDW )=613.143 E(ELEC)=-15741.591 | | E(HARM)=6.907 E(CDIH)=3.148 E(NCS )=0.000 E(NOE )=6.639 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0006 ----------------------- | Etotal =-13891.954 grad(E)=2.663 E(BOND)=312.743 E(ANGL)=190.264 | | E(DIHE)=682.481 E(IMPR)=78.737 E(VDW )=615.185 E(ELEC)=-15792.654 | | E(HARM)=12.939 E(CDIH)=1.508 E(NCS )=0.000 E(NOE )=6.844 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =-13892.113 grad(E)=2.847 E(BOND)=313.900 E(ANGL)=191.656 | | E(DIHE)=682.373 E(IMPR)=79.092 E(VDW )=615.402 E(ELEC)=-15796.315 | | E(HARM)=13.465 E(CDIH)=1.450 E(NCS )=0.000 E(NOE )=6.865 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0006 ----------------------- | Etotal =-13928.081 grad(E)=2.609 E(BOND)=313.948 E(ANGL)=204.531 | | E(DIHE)=680.507 E(IMPR)=83.179 E(VDW )=618.324 E(ELEC)=-15859.224 | | E(HARM)=22.793 E(CDIH)=0.919 E(NCS )=0.000 E(NOE )=6.941 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0000 ----------------------- | Etotal =-13928.081 grad(E)=2.609 E(BOND)=313.947 E(ANGL)=204.530 | | E(DIHE)=680.507 E(IMPR)=83.179 E(VDW )=618.324 E(ELEC)=-15859.221 | | E(HARM)=22.792 E(CDIH)=0.919 E(NCS )=0.000 E(NOE )=6.941 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-13956.991 grad(E)=2.930 E(BOND)=319.849 E(ANGL)=212.462 | | E(DIHE)=679.191 E(IMPR)=85.833 E(VDW )=623.227 E(ELEC)=-15918.117 | | E(HARM)=32.703 E(CDIH)=0.887 E(NCS )=0.000 E(NOE )=6.974 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0000 ----------------------- | Etotal =-13957.031 grad(E)=2.824 E(BOND)=318.813 E(ANGL)=211.980 | | E(DIHE)=679.238 E(IMPR)=85.733 E(VDW )=623.032 E(ELEC)=-15915.987 | | E(HARM)=32.305 E(CDIH)=0.885 E(NCS )=0.000 E(NOE )=6.970 | | 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 467510 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-13993.687 grad(E)=2.446 E(BOND)=322.528 E(ANGL)=217.403 | | E(DIHE)=677.954 E(IMPR)=85.836 E(VDW )=630.876 E(ELEC)=-15979.919 | | E(HARM)=43.470 E(CDIH)=0.929 E(NCS )=0.000 E(NOE )=7.235 | | 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= 19 ------ stepsize= 0.0002 ----------------------- | Etotal =-13996.351 grad(E)=3.142 E(BOND)=331.374 E(ANGL)=221.374 | | E(DIHE)=677.508 E(IMPR)=85.964 E(VDW )=633.848 E(ELEC)=-16002.696 | | E(HARM)=47.941 E(CDIH)=0.980 E(NCS )=0.000 E(NOE )=7.355 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0005 ----------------------- | Etotal =-14040.047 grad(E)=2.988 E(BOND)=339.976 E(ANGL)=229.797 | | E(DIHE)=675.564 E(IMPR)=84.526 E(VDW )=645.918 E(ELEC)=-16090.897 | | E(HARM)=66.292 E(CDIH)=0.993 E(NCS )=0.000 E(NOE )=7.785 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0001 ----------------------- | Etotal =-14040.562 grad(E)=3.316 E(BOND)=344.630 E(ANGL)=231.635 | | E(DIHE)=675.330 E(IMPR)=84.398 E(VDW )=647.483 E(ELEC)=-16101.710 | | E(HARM)=68.792 E(CDIH)=1.025 E(NCS )=0.000 E(NOE )=7.853 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0005 ----------------------- | Etotal =-14088.182 grad(E)=3.089 E(BOND)=346.518 E(ANGL)=234.285 | | E(DIHE)=673.530 E(IMPR)=82.745 E(VDW )=661.757 E(ELEC)=-16189.828 | | E(HARM)=92.631 E(CDIH)=1.628 E(NCS )=0.000 E(NOE )=8.552 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0000 ----------------------- | Etotal =-14088.484 grad(E)=3.335 E(BOND)=349.483 E(ANGL)=235.149 | | E(DIHE)=673.377 E(IMPR)=82.667 E(VDW )=663.083 E(ELEC)=-16197.541 | | E(HARM)=94.924 E(CDIH)=1.749 E(NCS )=0.000 E(NOE )=8.625 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0006 ----------------------- | Etotal =-14140.401 grad(E)=3.256 E(BOND)=350.189 E(ANGL)=229.780 | | E(DIHE)=671.440 E(IMPR)=83.420 E(VDW )=679.173 E(ELEC)=-16291.049 | | E(HARM)=124.495 E(CDIH)=2.750 E(NCS )=0.000 E(NOE )=9.400 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0001 ----------------------- | Etotal =-14140.820 grad(E)=3.558 E(BOND)=353.591 E(ANGL)=229.996 | | E(DIHE)=671.253 E(IMPR)=83.619 E(VDW )=680.882 E(ELEC)=-16300.336 | | E(HARM)=127.701 E(CDIH)=2.979 E(NCS )=0.000 E(NOE )=9.494 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-14185.686 grad(E)=3.222 E(BOND)=353.840 E(ANGL)=227.596 | | E(DIHE)=669.050 E(IMPR)=87.554 E(VDW )=699.915 E(ELEC)=-16402.315 | | E(HARM)=165.255 E(CDIH)=3.077 E(NCS )=0.000 E(NOE )=10.342 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= -0.0001 ----------------------- | Etotal =-14186.717 grad(E)=2.770 E(BOND)=349.059 E(ANGL)=226.492 | | E(DIHE)=669.335 E(IMPR)=86.877 E(VDW )=697.252 E(ELEC)=-16388.926 | | E(HARM)=159.981 E(CDIH)=3.012 E(NCS )=0.000 E(NOE )=10.202 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0005 ----------------------- | Etotal =-14216.142 grad(E)=2.338 E(BOND)=335.450 E(ANGL)=223.501 | | E(DIHE)=668.034 E(IMPR)=88.044 E(VDW )=708.018 E(ELEC)=-16430.664 | | E(HARM)=179.187 E(CDIH)=1.756 E(NCS )=0.000 E(NOE )=10.533 | | 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= 0.0000 ----------------------- | Etotal =-14216.373 grad(E)=2.537 E(BOND)=336.038 E(ANGL)=223.719 | | E(DIHE)=667.908 E(IMPR)=88.176 E(VDW )=709.110 E(ELEC)=-16434.733 | | E(HARM)=181.142 E(CDIH)=1.694 E(NCS )=0.000 E(NOE )=10.571 | | 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= 30 ------ stepsize= 0.0005 ----------------------- | Etotal =-14240.945 grad(E)=2.343 E(BOND)=326.346 E(ANGL)=221.943 | | E(DIHE)=666.903 E(IMPR)=88.356 E(VDW )=719.613 E(ELEC)=-16473.377 | | E(HARM)=197.527 E(CDIH)=0.836 E(NCS )=0.000 E(NOE )=10.907 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-14240.955 grad(E)=2.385 E(BOND)=326.505 E(ANGL)=222.002 | | E(DIHE)=666.883 E(IMPR)=88.362 E(VDW )=719.832 E(ELEC)=-16474.158 | | E(HARM)=197.871 E(CDIH)=0.833 E(NCS )=0.000 E(NOE )=10.915 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0006 ----------------------- | Etotal =-14262.924 grad(E)=2.243 E(BOND)=324.689 E(ANGL)=221.858 | | E(DIHE)=665.814 E(IMPR)=85.956 E(VDW )=728.237 E(ELEC)=-16512.408 | | E(HARM)=210.993 E(CDIH)=0.933 E(NCS )=0.000 E(NOE )=11.004 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0000 ----------------------- | Etotal =-14262.931 grad(E)=2.280 E(BOND)=324.960 E(ANGL)=221.922 | | E(DIHE)=665.794 E(IMPR)=85.918 E(VDW )=728.399 E(ELEC)=-16513.117 | | E(HARM)=211.246 E(CDIH)=0.940 E(NCS )=0.000 E(NOE )=11.007 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0006 ----------------------- | Etotal =-14285.811 grad(E)=2.127 E(BOND)=330.295 E(ANGL)=221.564 | | E(DIHE)=664.722 E(IMPR)=83.437 E(VDW )=733.319 E(ELEC)=-16552.158 | | E(HARM)=221.679 E(CDIH)=0.735 E(NCS )=0.000 E(NOE )=10.597 | | 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= 35 ------ stepsize= 0.0001 ----------------------- | Etotal =-14286.417 grad(E)=2.452 E(BOND)=334.036 E(ANGL)=222.250 | | E(DIHE)=664.518 E(IMPR)=83.061 E(VDW )=734.330 E(ELEC)=-16559.652 | | E(HARM)=223.785 E(CDIH)=0.724 E(NCS )=0.000 E(NOE )=10.531 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-14308.290 grad(E)=2.478 E(BOND)=345.297 E(ANGL)=227.666 | | E(DIHE)=663.106 E(IMPR)=80.595 E(VDW )=738.192 E(ELEC)=-16608.954 | | E(HARM)=234.964 E(CDIH)=0.935 E(NCS )=0.000 E(NOE )=9.909 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0000 ----------------------- | Etotal =-14308.393 grad(E)=2.327 E(BOND)=343.473 E(ANGL)=227.051 | | E(DIHE)=663.195 E(IMPR)=80.705 E(VDW )=737.918 E(ELEC)=-16605.790 | | E(HARM)=234.209 E(CDIH)=0.902 E(NCS )=0.000 E(NOE )=9.943 | | 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= 38 ------ stepsize= 0.0005 ----------------------- | Etotal =-14329.916 grad(E)=2.036 E(BOND)=346.911 E(ANGL)=230.991 | | E(DIHE)=662.095 E(IMPR)=79.908 E(VDW )=741.111 E(ELEC)=-16643.210 | | E(HARM)=241.942 E(CDIH)=1.098 E(NCS )=0.000 E(NOE )=9.237 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0001 ----------------------- | Etotal =-14330.108 grad(E)=2.213 E(BOND)=348.779 E(ANGL)=231.770 | | E(DIHE)=661.983 E(IMPR)=79.873 E(VDW )=741.485 E(ELEC)=-16647.123 | | E(HARM)=242.805 E(CDIH)=1.147 E(NCS )=0.000 E(NOE )=9.173 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 468346 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 40 ------ stepsize= 0.0006 ----------------------- | Etotal =-14346.796 grad(E)=2.413 E(BOND)=349.709 E(ANGL)=234.101 | | E(DIHE)=660.692 E(IMPR)=79.751 E(VDW )=744.781 E(ELEC)=-16675.253 | | E(HARM)=248.699 E(CDIH)=2.182 E(NCS )=0.000 E(NOE )=8.542 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4934 atoms have been selected out of 4934 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4934 atoms have been selected out of 4934 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4934 atoms have been selected out of 4934 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 4934 atoms have been selected out of 4934 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 4934 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 4934 atoms have been selected out of 4934 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 4934 atoms have been selected out of 4934 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1895 atoms have been selected out of 4934 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4934 atoms have been selected out of 4934 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4934 atoms have been selected out of 4934 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4934 atoms have been selected out of 4934 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= 14802 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -13.19080 -17.50370 -15.58377 velocity [A/ps] : 0.00724 -0.01324 -0.00592 ang. mom. [amu A/ps] : 148803.36971 120417.19549 -5900.31693 kin. ener. [Kcal/mol] : 0.07748 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -13.19080 -17.50370 -15.58377 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)=-13139.765 E(kin)=1455.730 temperature=98.981 | | Etotal =-14595.495 grad(E)=2.515 E(BOND)=349.709 E(ANGL)=234.101 | | E(DIHE)=660.692 E(IMPR)=79.751 E(VDW )=744.781 E(ELEC)=-16675.253 | | E(HARM)=0.000 E(CDIH)=2.182 E(NCS )=0.000 E(NOE )=8.542 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 468646 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468871 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-11837.551 E(kin)=1291.600 temperature=87.821 | | Etotal =-13129.151 grad(E)=16.089 E(BOND)=783.780 E(ANGL)=524.009 | | E(DIHE)=652.952 E(IMPR)=91.771 E(VDW )=720.193 E(ELEC)=-16414.802 | | E(HARM)=496.234 E(CDIH)=2.633 E(NCS )=0.000 E(NOE )=14.079 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12322.083 E(kin)=1260.459 temperature=85.704 | | Etotal =-13582.542 grad(E)=13.367 E(BOND)=623.309 E(ANGL)=441.534 | | E(DIHE)=655.824 E(IMPR)=88.614 E(VDW )=769.133 E(ELEC)=-16544.424 | | E(HARM)=369.239 E(CDIH)=2.580 E(NCS )=0.000 E(NOE )=11.648 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=409.489 E(kin)=147.358 temperature=10.019 | | Etotal =332.899 grad(E)=2.306 E(BOND)=83.927 E(ANGL)=68.874 | | E(DIHE)=2.725 E(IMPR)=3.504 E(VDW )=31.504 E(ELEC)=90.174 | | E(HARM)=166.450 E(CDIH)=0.622 E(NCS )=0.000 E(NOE )=2.152 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 469137 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469004 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-12021.203 E(kin)=1472.322 temperature=100.109 | | Etotal =-13493.526 grad(E)=15.408 E(BOND)=611.515 E(ANGL)=525.998 | | E(DIHE)=649.130 E(IMPR)=106.532 E(VDW )=824.103 E(ELEC)=-16673.518 | | E(HARM)=447.179 E(CDIH)=1.730 E(NCS )=0.000 E(NOE )=13.806 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11899.760 E(kin)=1507.700 temperature=102.514 | | Etotal =-13407.461 grad(E)=14.538 E(BOND)=659.351 E(ANGL)=497.920 | | E(DIHE)=649.886 E(IMPR)=99.381 E(VDW )=773.216 E(ELEC)=-16603.581 | | E(HARM)=499.955 E(CDIH)=2.867 E(NCS )=0.000 E(NOE )=13.543 | | 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)=69.210 E(kin)=103.414 temperature=7.032 | | Etotal =124.316 grad(E)=1.483 E(BOND)=68.540 E(ANGL)=52.483 | | E(DIHE)=1.465 E(IMPR)=5.435 E(VDW )=30.771 E(ELEC)=95.853 | | E(HARM)=28.193 E(CDIH)=0.800 E(NCS )=0.000 E(NOE )=1.169 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12110.922 E(kin)=1384.079 temperature=94.109 | | Etotal =-13495.001 grad(E)=13.953 E(BOND)=641.330 E(ANGL)=469.727 | | E(DIHE)=652.855 E(IMPR)=93.998 E(VDW )=771.175 E(ELEC)=-16574.003 | | E(HARM)=434.597 E(CDIH)=2.724 E(NCS )=0.000 E(NOE )=12.595 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=361.697 E(kin)=177.445 temperature=12.065 | | Etotal =266.086 grad(E)=2.025 E(BOND)=78.712 E(ANGL)=67.408 | | E(DIHE)=3.688 E(IMPR)=7.063 E(VDW )=31.207 E(ELEC)=97.645 | | E(HARM)=136.095 E(CDIH)=0.731 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 468761 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468559 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-11985.662 E(kin)=1538.824 temperature=104.631 | | Etotal =-13524.486 grad(E)=13.473 E(BOND)=613.519 E(ANGL)=459.637 | | E(DIHE)=662.616 E(IMPR)=102.509 E(VDW )=728.621 E(ELEC)=-16573.733 | | E(HARM)=468.061 E(CDIH)=1.637 E(NCS )=0.000 E(NOE )=12.646 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12002.112 E(kin)=1466.975 temperature=99.745 | | Etotal =-13469.087 grad(E)=14.189 E(BOND)=645.733 E(ANGL)=500.385 | | E(DIHE)=655.700 E(IMPR)=103.128 E(VDW )=781.910 E(ELEC)=-16628.527 | | E(HARM)=455.378 E(CDIH)=2.957 E(NCS )=0.000 E(NOE )=14.248 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.568 E(kin)=86.553 temperature=5.885 | | Etotal =82.968 grad(E)=1.291 E(BOND)=65.898 E(ANGL)=36.966 | | E(DIHE)=5.165 E(IMPR)=2.383 E(VDW )=32.007 E(ELEC)=31.416 | | E(HARM)=6.004 E(CDIH)=0.783 E(NCS )=0.000 E(NOE )=1.756 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12074.652 E(kin)=1411.711 temperature=95.988 | | Etotal =-13486.363 grad(E)=14.032 E(BOND)=642.798 E(ANGL)=479.946 | | E(DIHE)=653.804 E(IMPR)=97.041 E(VDW )=774.753 E(ELEC)=-16592.177 | | E(HARM)=441.524 E(CDIH)=2.801 E(NCS )=0.000 E(NOE )=13.146 | | 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 150 steps ----------------------- | E(kin)+E(total)=299.881 E(kin)=158.162 temperature=10.754 | | Etotal =222.811 grad(E)=1.817 E(BOND)=74.714 E(ANGL)=60.775 | | E(DIHE)=4.445 E(IMPR)=7.327 E(VDW )=31.880 E(ELEC)=85.709 | | E(HARM)=111.606 E(CDIH)=0.757 E(NCS )=0.000 E(NOE )=2.057 | | 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 468678 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469015 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12070.980 E(kin)=1407.486 temperature=95.700 | | Etotal =-13478.466 grad(E)=14.586 E(BOND)=674.660 E(ANGL)=470.112 | | E(DIHE)=668.096 E(IMPR)=92.903 E(VDW )=809.776 E(ELEC)=-16663.699 | | E(HARM)=451.041 E(CDIH)=2.893 E(NCS )=0.000 E(NOE )=15.752 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12039.881 E(kin)=1483.224 temperature=100.850 | | Etotal =-13523.104 grad(E)=14.140 E(BOND)=635.390 E(ANGL)=478.440 | | E(DIHE)=666.570 E(IMPR)=99.715 E(VDW )=768.251 E(ELEC)=-16640.709 | | E(HARM)=454.444 E(CDIH)=2.856 E(NCS )=0.000 E(NOE )=11.938 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.177 E(kin)=60.336 temperature=4.102 | | Etotal =56.907 grad(E)=0.675 E(BOND)=44.332 E(ANGL)=22.618 | | E(DIHE)=2.920 E(IMPR)=3.795 E(VDW )=33.118 E(ELEC)=36.189 | | E(HARM)=6.451 E(CDIH)=0.415 E(NCS )=0.000 E(NOE )=1.776 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12065.959 E(kin)=1429.589 temperature=97.203 | | Etotal =-13495.549 grad(E)=14.059 E(BOND)=640.946 E(ANGL)=479.570 | | E(DIHE)=656.995 E(IMPR)=97.710 E(VDW )=773.128 E(ELEC)=-16604.310 | | E(HARM)=444.754 E(CDIH)=2.815 E(NCS )=0.000 E(NOE )=12.844 | | 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 200 steps ----------------------- | E(kin)+E(total)=260.356 E(kin)=143.633 temperature=9.766 | | Etotal =195.695 grad(E)=1.610 E(BOND)=68.471 E(ANGL)=53.838 | | E(DIHE)=6.893 E(IMPR)=6.723 E(VDW )=32.317 E(ELEC)=79.237 | | E(HARM)=96.869 E(CDIH)=0.688 E(NCS )=0.000 E(NOE )=2.058 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -13.19348 -17.50135 -15.58222 velocity [A/ps] : -0.01625 -0.00621 -0.02400 ang. mom. [amu A/ps] : 25318.93690 -70551.72166-140452.52109 kin. ener. [Kcal/mol] : 0.25900 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: 4934 atoms have been selected out of 4934 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4934 atoms have been selected out of 4934 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4934 atoms have been selected out of 4934 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1895 atoms have been selected out of 4934 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4934 atoms have been selected out of 4934 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4934 atoms have been selected out of 4934 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4934 atoms have been selected out of 4934 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= 14802 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -13.19348 -17.50135 -15.58222 velocity [A/ps] : 0.02404 0.02571 0.01760 ang. mom. [amu A/ps] : 68569.39807 -23660.03225 250093.19939 kin. ener. [Kcal/mol] : 0.45660 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -13.19348 -17.50135 -15.58222 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)=-10976.636 E(kin)=2952.871 temperature=200.777 | | Etotal =-13929.507 grad(E)=14.308 E(BOND)=674.660 E(ANGL)=470.112 | | E(DIHE)=668.096 E(IMPR)=92.903 E(VDW )=809.776 E(ELEC)=-16663.699 | | E(HARM)=0.000 E(CDIH)=2.893 E(NCS )=0.000 E(NOE )=15.752 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 469196 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469379 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-9097.022 E(kin)=2759.773 temperature=187.648 | | Etotal =-11856.795 grad(E)=23.046 E(BOND)=1266.549 E(ANGL)=856.149 | | E(DIHE)=657.733 E(IMPR)=110.979 E(VDW )=718.555 E(ELEC)=-16356.462 | | E(HARM)=869.668 E(CDIH)=3.582 E(NCS )=0.000 E(NOE )=16.451 | | 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)=-9841.878 E(kin)=2633.848 temperature=179.086 | | Etotal =-12475.726 grad(E)=20.852 E(BOND)=1042.793 E(ANGL)=760.595 | | E(DIHE)=665.760 E(IMPR)=104.532 E(VDW )=794.773 E(ELEC)=-16545.451 | | E(HARM)=680.407 E(CDIH)=4.883 E(NCS )=0.000 E(NOE )=15.981 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=609.997 E(kin)=177.454 temperature=12.066 | | Etotal =514.472 grad(E)=1.851 E(BOND)=102.720 E(ANGL)=86.177 | | E(DIHE)=2.660 E(IMPR)=4.836 E(VDW )=55.403 E(ELEC)=130.703 | | E(HARM)=299.007 E(CDIH)=2.006 E(NCS )=0.000 E(NOE )=1.205 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 469575 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469524 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469464 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-9106.856 E(kin)=2973.913 temperature=202.208 | | Etotal =-12080.770 grad(E)=23.083 E(BOND)=1093.971 E(ANGL)=925.567 | | E(DIHE)=645.481 E(IMPR)=109.801 E(VDW )=925.509 E(ELEC)=-16614.199 | | E(HARM)=813.162 E(CDIH)=6.566 E(NCS )=0.000 E(NOE )=13.374 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9067.114 E(kin)=2949.849 temperature=200.572 | | Etotal =-12016.963 grad(E)=22.403 E(BOND)=1140.740 E(ANGL)=861.986 | | E(DIHE)=652.280 E(IMPR)=110.709 E(VDW )=831.746 E(ELEC)=-16487.876 | | E(HARM)=851.071 E(CDIH)=4.811 E(NCS )=0.000 E(NOE )=17.570 | | 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 50 steps ----------------------- | E(kin)+E(total)=25.402 E(kin)=103.884 temperature=7.064 | | Etotal =104.205 grad(E)=1.079 E(BOND)=68.722 E(ANGL)=55.508 | | E(DIHE)=3.554 E(IMPR)=2.676 E(VDW )=56.946 E(ELEC)=81.659 | | E(HARM)=19.769 E(CDIH)=1.812 E(NCS )=0.000 E(NOE )=1.675 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9454.496 E(kin)=2791.849 temperature=189.829 | | Etotal =-12246.344 grad(E)=21.627 E(BOND)=1091.766 E(ANGL)=811.290 | | E(DIHE)=659.020 E(IMPR)=107.621 E(VDW )=813.260 E(ELEC)=-16516.663 | | E(HARM)=765.739 E(CDIH)=4.847 E(NCS )=0.000 E(NOE )=16.775 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=580.031 E(kin)=214.721 temperature=14.600 | | Etotal =436.333 grad(E)=1.702 E(BOND)=100.177 E(ANGL)=88.453 | | E(DIHE)=7.435 E(IMPR)=4.981 E(VDW )=59.143 E(ELEC)=112.714 | | E(HARM)=228.428 E(CDIH)=1.912 E(NCS )=0.000 E(NOE )=1.661 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 469288 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469226 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-9081.172 E(kin)=2947.476 temperature=200.410 | | Etotal =-12028.649 grad(E)=21.878 E(BOND)=1127.113 E(ANGL)=797.667 | | E(DIHE)=653.734 E(IMPR)=107.665 E(VDW )=790.610 E(ELEC)=-16383.520 | | E(HARM)=858.388 E(CDIH)=6.506 E(NCS )=0.000 E(NOE )=13.188 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9125.730 E(kin)=2935.375 temperature=199.588 | | Etotal =-12061.105 grad(E)=22.259 E(BOND)=1125.727 E(ANGL)=844.630 | | E(DIHE)=648.412 E(IMPR)=106.968 E(VDW )=831.444 E(ELEC)=-16429.641 | | E(HARM)=789.370 E(CDIH)=5.327 E(NCS )=0.000 E(NOE )=16.657 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.097 E(kin)=87.236 temperature=5.932 | | Etotal =88.601 grad(E)=0.955 E(BOND)=64.708 E(ANGL)=46.972 | | E(DIHE)=1.843 E(IMPR)=2.079 E(VDW )=58.632 E(ELEC)=79.177 | | E(HARM)=35.022 E(CDIH)=1.451 E(NCS )=0.000 E(NOE )=3.224 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9344.907 E(kin)=2839.691 temperature=193.082 | | Etotal =-12184.598 grad(E)=21.838 E(BOND)=1103.087 E(ANGL)=822.404 | | E(DIHE)=655.484 E(IMPR)=107.403 E(VDW )=819.321 E(ELEC)=-16487.656 | | E(HARM)=773.616 E(CDIH)=5.007 E(NCS )=0.000 E(NOE )=16.736 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=498.442 E(kin)=194.554 temperature=13.228 | | Etotal =370.359 grad(E)=1.524 E(BOND)=91.336 E(ANGL)=78.730 | | E(DIHE)=7.937 E(IMPR)=4.252 E(VDW )=59.593 E(ELEC)=110.644 | | E(HARM)=187.934 E(CDIH)=1.786 E(NCS )=0.000 E(NOE )=2.304 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 469367 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469496 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9198.140 E(kin)=3028.548 temperature=205.923 | | Etotal =-12226.688 grad(E)=21.352 E(BOND)=1080.507 E(ANGL)=785.804 | | E(DIHE)=670.482 E(IMPR)=104.717 E(VDW )=871.126 E(ELEC)=-16494.889 | | E(HARM)=737.839 E(CDIH)=2.627 E(NCS )=0.000 E(NOE )=15.098 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9118.335 E(kin)=2964.036 temperature=201.536 | | Etotal =-12082.371 grad(E)=22.265 E(BOND)=1125.151 E(ANGL)=821.761 | | E(DIHE)=664.513 E(IMPR)=107.898 E(VDW )=821.326 E(ELEC)=-16439.684 | | E(HARM)=795.078 E(CDIH)=4.969 E(NCS )=0.000 E(NOE )=16.617 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.076 E(kin)=66.918 temperature=4.550 | | Etotal =76.951 grad(E)=0.696 E(BOND)=53.741 E(ANGL)=36.873 | | E(DIHE)=4.541 E(IMPR)=1.316 E(VDW )=20.700 E(ELEC)=40.626 | | E(HARM)=37.226 E(CDIH)=1.739 E(NCS )=0.000 E(NOE )=1.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9288.264 E(kin)=2870.777 temperature=195.195 | | Etotal =-12159.041 grad(E)=21.945 E(BOND)=1108.603 E(ANGL)=822.243 | | E(DIHE)=657.741 E(IMPR)=107.527 E(VDW )=819.822 E(ELEC)=-16475.663 | | E(HARM)=778.982 E(CDIH)=4.998 E(NCS )=0.000 E(NOE )=16.706 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=442.945 E(kin)=180.019 temperature=12.240 | | Etotal =326.059 grad(E)=1.378 E(BOND)=84.083 E(ANGL)=70.631 | | E(DIHE)=8.227 E(IMPR)=3.746 E(VDW )=52.644 E(ELEC)=100.129 | | E(HARM)=164.080 E(CDIH)=1.775 E(NCS )=0.000 E(NOE )=2.183 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -13.19240 -17.50244 -15.58544 velocity [A/ps] : -0.01781 0.02328 -0.00200 ang. mom. [amu A/ps] : 42025.77384 75277.01640 60871.49158 kin. ener. [Kcal/mol] : 0.25448 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: 4934 atoms have been selected out of 4934 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4934 atoms have been selected out of 4934 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4934 atoms have been selected out of 4934 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1895 atoms have been selected out of 4934 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4934 atoms have been selected out of 4934 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4934 atoms have been selected out of 4934 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4934 atoms have been selected out of 4934 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= 14802 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -13.19240 -17.50244 -15.58544 velocity [A/ps] : -0.04733 0.02266 -0.02115 ang. mom. [amu A/ps] : -90038.79503 14828.55093 187422.11951 kin. ener. [Kcal/mol] : 0.94366 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -13.19240 -17.50244 -15.58544 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-8464.007 E(kin)=4500.520 temperature=306.008 | | Etotal =-12964.527 grad(E)=20.952 E(BOND)=1080.507 E(ANGL)=785.804 | | E(DIHE)=670.482 E(IMPR)=104.717 E(VDW )=871.126 E(ELEC)=-16494.889 | | E(HARM)=0.000 E(CDIH)=2.627 E(NCS )=0.000 E(NOE )=15.098 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 469421 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469657 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-6065.911 E(kin)=4259.360 temperature=289.611 | | Etotal =-10325.271 grad(E)=29.221 E(BOND)=1753.057 E(ANGL)=1212.282 | | E(DIHE)=665.477 E(IMPR)=115.653 E(VDW )=752.521 E(ELEC)=-16054.543 | | E(HARM)=1204.455 E(CDIH)=8.484 E(NCS )=0.000 E(NOE )=17.344 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7051.274 E(kin)=4018.601 temperature=273.240 | | Etotal =-11069.875 grad(E)=26.960 E(BOND)=1508.096 E(ANGL)=1098.190 | | E(DIHE)=665.299 E(IMPR)=107.516 E(VDW )=858.614 E(ELEC)=-16291.490 | | E(HARM)=960.094 E(CDIH)=5.508 E(NCS )=0.000 E(NOE )=18.298 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=804.226 E(kin)=216.165 temperature=14.698 | | Etotal =698.044 grad(E)=1.758 E(BOND)=125.549 E(ANGL)=107.304 | | E(DIHE)=5.095 E(IMPR)=5.478 E(VDW )=58.373 E(ELEC)=162.281 | | E(HARM)=417.108 E(CDIH)=1.915 E(NCS )=0.000 E(NOE )=1.529 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 469826 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469979 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470148 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-6121.933 E(kin)=4436.661 temperature=301.666 | | Etotal =-10558.594 grad(E)=29.123 E(BOND)=1601.524 E(ANGL)=1317.364 | | E(DIHE)=663.959 E(IMPR)=118.861 E(VDW )=915.837 E(ELEC)=-16307.875 | | E(HARM)=1103.132 E(CDIH)=6.001 E(NCS )=0.000 E(NOE )=22.603 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6049.759 E(kin)=4427.000 temperature=301.009 | | Etotal =-10476.759 grad(E)=28.624 E(BOND)=1654.321 E(ANGL)=1201.606 | | E(DIHE)=663.035 E(IMPR)=114.278 E(VDW )=840.744 E(ELEC)=-16116.882 | | E(HARM)=1137.068 E(CDIH)=6.348 E(NCS )=0.000 E(NOE )=22.723 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.778 E(kin)=95.073 temperature=6.464 | | Etotal =101.689 grad(E)=0.890 E(BOND)=61.480 E(ANGL)=67.277 | | E(DIHE)=3.549 E(IMPR)=5.656 E(VDW )=47.012 E(ELEC)=96.670 | | E(HARM)=20.707 E(CDIH)=2.411 E(NCS )=0.000 E(NOE )=3.160 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6550.516 E(kin)=4222.801 temperature=287.125 | | Etotal =-10773.317 grad(E)=27.792 E(BOND)=1581.209 E(ANGL)=1149.898 | | E(DIHE)=664.167 E(IMPR)=110.897 E(VDW )=849.679 E(ELEC)=-16204.186 | | E(HARM)=1048.581 E(CDIH)=5.928 E(NCS )=0.000 E(NOE )=20.510 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=757.980 E(kin)=263.782 temperature=17.936 | | Etotal =580.302 grad(E)=1.623 E(BOND)=122.950 E(ANGL)=103.411 | | E(DIHE)=4.534 E(IMPR)=6.514 E(VDW )=53.746 E(ELEC)=159.568 | | E(HARM)=308.276 E(CDIH)=2.218 E(NCS )=0.000 E(NOE )=3.325 | | 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 470193 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470065 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469832 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-6158.287 E(kin)=4419.760 temperature=300.517 | | Etotal =-10578.046 grad(E)=27.962 E(BOND)=1598.463 E(ANGL)=1181.235 | | E(DIHE)=659.141 E(IMPR)=114.359 E(VDW )=812.492 E(ELEC)=-16131.128 | | E(HARM)=1153.011 E(CDIH)=8.679 E(NCS )=0.000 E(NOE )=25.702 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6197.544 E(kin)=4415.610 temperature=300.235 | | Etotal =-10613.155 grad(E)=28.333 E(BOND)=1631.035 E(ANGL)=1183.808 | | E(DIHE)=662.721 E(IMPR)=114.422 E(VDW )=859.741 E(ELEC)=-16205.790 | | E(HARM)=1112.716 E(CDIH)=6.431 E(NCS )=0.000 E(NOE )=21.762 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.849 E(kin)=86.919 temperature=5.910 | | Etotal =87.431 grad(E)=0.753 E(BOND)=59.551 E(ANGL)=54.244 | | E(DIHE)=2.036 E(IMPR)=3.382 E(VDW )=26.446 E(ELEC)=32.960 | | E(HARM)=18.965 E(CDIH)=1.515 E(NCS )=0.000 E(NOE )=4.319 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6432.859 E(kin)=4287.071 temperature=291.495 | | Etotal =-10719.930 grad(E)=27.972 E(BOND)=1597.817 E(ANGL)=1161.201 | | E(DIHE)=663.685 E(IMPR)=112.072 E(VDW )=853.033 E(ELEC)=-16204.721 | | E(HARM)=1069.959 E(CDIH)=6.096 E(NCS )=0.000 E(NOE )=20.928 | | 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 150 steps ----------------------- | E(kin)+E(total)=641.130 E(kin)=239.096 temperature=16.257 | | Etotal =482.440 grad(E)=1.418 E(BOND)=108.681 E(ANGL)=91.464 | | E(DIHE)=3.944 E(IMPR)=5.904 E(VDW )=46.705 E(ELEC)=131.672 | | E(HARM)=253.752 E(CDIH)=2.025 E(NCS )=0.000 E(NOE )=3.733 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 469543 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469477 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469315 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6257.789 E(kin)=4528.004 temperature=307.877 | | Etotal =-10785.793 grad(E)=27.413 E(BOND)=1559.765 E(ANGL)=1083.852 | | E(DIHE)=673.694 E(IMPR)=112.597 E(VDW )=854.636 E(ELEC)=-16172.348 | | E(HARM)=1075.753 E(CDIH)=4.400 E(NCS )=0.000 E(NOE )=21.859 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6180.813 E(kin)=4432.179 temperature=301.361 | | Etotal =-10612.992 grad(E)=28.356 E(BOND)=1625.914 E(ANGL)=1169.830 | | E(DIHE)=669.091 E(IMPR)=113.296 E(VDW )=825.939 E(ELEC)=-16167.889 | | E(HARM)=1124.115 E(CDIH)=5.761 E(NCS )=0.000 E(NOE )=20.951 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.859 E(kin)=68.153 temperature=4.634 | | Etotal =80.428 grad(E)=0.648 E(BOND)=59.240 E(ANGL)=43.716 | | E(DIHE)=3.784 E(IMPR)=1.957 E(VDW )=20.590 E(ELEC)=36.648 | | E(HARM)=41.369 E(CDIH)=1.636 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6369.847 E(kin)=4323.348 temperature=293.961 | | Etotal =-10693.195 grad(E)=28.068 E(BOND)=1604.842 E(ANGL)=1163.358 | | E(DIHE)=665.036 E(IMPR)=112.378 E(VDW )=846.260 E(ELEC)=-16195.513 | | E(HARM)=1083.498 E(CDIH)=6.012 E(NCS )=0.000 E(NOE )=20.934 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=566.098 E(kin)=219.053 temperature=14.894 | | Etotal =422.283 grad(E)=1.281 E(BOND)=99.419 E(ANGL)=82.255 | | E(DIHE)=4.552 E(IMPR)=5.233 E(VDW )=43.355 E(ELEC)=116.590 | | E(HARM)=221.969 E(CDIH)=1.940 E(NCS )=0.000 E(NOE )=3.442 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -13.19051 -17.50269 -15.58598 velocity [A/ps] : 0.05348 0.00528 0.00935 ang. mom. [amu A/ps] : 227805.38748 182607.77671 -58784.50667 kin. ener. [Kcal/mol] : 0.87719 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: 4934 atoms have been selected out of 4934 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4934 atoms have been selected out of 4934 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4934 atoms have been selected out of 4934 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1895 atoms have been selected out of 4934 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4934 atoms have been selected out of 4934 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4934 atoms have been selected out of 4934 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4934 atoms have been selected out of 4934 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= 14802 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -13.19051 -17.50269 -15.58598 velocity [A/ps] : 0.04048 0.01531 0.01561 ang. mom. [amu A/ps] : 18381.09326 212874.45152 245144.38292 kin. ener. [Kcal/mol] : 0.62391 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -13.19051 -17.50269 -15.58598 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)=-6097.223 E(kin)=5764.323 temperature=391.939 | | Etotal =-11861.547 grad(E)=26.902 E(BOND)=1559.765 E(ANGL)=1083.852 | | E(DIHE)=673.694 E(IMPR)=112.597 E(VDW )=854.636 E(ELEC)=-16172.348 | | E(HARM)=0.000 E(CDIH)=4.400 E(NCS )=0.000 E(NOE )=21.859 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 469544 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470001 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470295 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-3055.224 E(kin)=5781.024 temperature=393.074 | | Etotal =-8836.247 grad(E)=33.447 E(BOND)=2203.096 E(ANGL)=1508.093 | | E(DIHE)=656.145 E(IMPR)=129.736 E(VDW )=698.140 E(ELEC)=-15731.352 | | E(HARM)=1664.431 E(CDIH)=7.931 E(NCS )=0.000 E(NOE )=27.533 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4307.041 E(kin)=5386.325 temperature=366.237 | | Etotal =-9693.367 grad(E)=31.782 E(BOND)=1997.074 E(ANGL)=1392.764 | | E(DIHE)=663.980 E(IMPR)=117.579 E(VDW )=834.828 E(ELEC)=-15988.508 | | E(HARM)=1255.212 E(CDIH)=7.898 E(NCS )=0.000 E(NOE )=25.807 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1011.835 E(kin)=247.774 temperature=16.847 | | Etotal =873.454 grad(E)=1.647 E(BOND)=156.303 E(ANGL)=121.133 | | E(DIHE)=4.295 E(IMPR)=6.347 E(VDW )=97.066 E(ELEC)=157.270 | | E(HARM)=565.823 E(CDIH)=1.372 E(NCS )=0.000 E(NOE )=2.429 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 470340 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470397 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-3112.980 E(kin)=5887.726 temperature=400.329 | | Etotal =-9000.706 grad(E)=34.015 E(BOND)=2132.679 E(ANGL)=1615.386 | | E(DIHE)=669.697 E(IMPR)=120.835 E(VDW )=878.683 E(ELEC)=-15919.918 | | E(HARM)=1459.949 E(CDIH)=16.043 E(NCS )=0.000 E(NOE )=25.940 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3054.741 E(kin)=5895.830 temperature=400.881 | | Etotal =-8950.571 grad(E)=33.673 E(BOND)=2190.967 E(ANGL)=1528.625 | | E(DIHE)=662.169 E(IMPR)=124.598 E(VDW )=796.876 E(ELEC)=-15797.635 | | E(HARM)=1511.278 E(CDIH)=8.148 E(NCS )=0.000 E(NOE )=24.403 | | 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)=46.761 E(kin)=79.924 temperature=5.434 | | Etotal =92.723 grad(E)=0.571 E(BOND)=65.921 E(ANGL)=55.508 | | E(DIHE)=4.663 E(IMPR)=3.661 E(VDW )=51.451 E(ELEC)=42.462 | | E(HARM)=56.796 E(CDIH)=3.478 E(NCS )=0.000 E(NOE )=4.350 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3680.891 E(kin)=5641.078 temperature=383.559 | | Etotal =-9321.969 grad(E)=32.727 E(BOND)=2094.021 E(ANGL)=1460.694 | | E(DIHE)=663.075 E(IMPR)=121.089 E(VDW )=815.852 E(ELEC)=-15893.072 | | E(HARM)=1383.245 E(CDIH)=8.023 E(NCS )=0.000 E(NOE )=25.105 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=951.348 E(kin)=314.307 temperature=21.371 | | Etotal =723.669 grad(E)=1.554 E(BOND)=154.230 E(ANGL)=116.154 | | E(DIHE)=4.573 E(IMPR)=6.258 E(VDW )=79.966 E(ELEC)=149.588 | | E(HARM)=421.999 E(CDIH)=2.647 E(NCS )=0.000 E(NOE )=3.592 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 470175 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469750 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469357 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469314 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-3179.358 E(kin)=5823.142 temperature=395.938 | | Etotal =-9002.500 grad(E)=33.709 E(BOND)=2196.179 E(ANGL)=1494.011 | | E(DIHE)=669.880 E(IMPR)=120.873 E(VDW )=788.595 E(ELEC)=-15759.062 | | E(HARM)=1458.285 E(CDIH)=5.350 E(NCS )=0.000 E(NOE )=23.388 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3172.894 E(kin)=5891.865 temperature=400.611 | | Etotal =-9064.759 grad(E)=33.564 E(BOND)=2165.948 E(ANGL)=1508.039 | | E(DIHE)=662.487 E(IMPR)=116.007 E(VDW )=860.249 E(ELEC)=-15841.820 | | E(HARM)=1430.472 E(CDIH)=7.286 E(NCS )=0.000 E(NOE )=26.573 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.949 E(kin)=66.505 temperature=4.522 | | Etotal =64.310 grad(E)=0.549 E(BOND)=52.653 E(ANGL)=41.418 | | E(DIHE)=3.767 E(IMPR)=4.177 E(VDW )=38.254 E(ELEC)=46.824 | | E(HARM)=14.396 E(CDIH)=2.387 E(NCS )=0.000 E(NOE )=3.534 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3511.559 E(kin)=5724.674 temperature=389.243 | | Etotal =-9236.232 grad(E)=33.006 E(BOND)=2117.997 E(ANGL)=1476.476 | | E(DIHE)=662.879 E(IMPR)=119.395 E(VDW )=830.651 E(ELEC)=-15875.988 | | E(HARM)=1398.987 E(CDIH)=7.777 E(NCS )=0.000 E(NOE )=25.594 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=812.938 E(kin)=285.149 temperature=19.388 | | Etotal =604.327 grad(E)=1.366 E(BOND)=133.909 E(ANGL)=100.322 | | E(DIHE)=4.330 E(IMPR)=6.137 E(VDW )=72.034 E(ELEC)=127.406 | | E(HARM)=345.379 E(CDIH)=2.587 E(NCS )=0.000 E(NOE )=3.639 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 469255 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469505 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469618 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3243.442 E(kin)=6019.081 temperature=409.261 | | Etotal =-9262.523 grad(E)=32.726 E(BOND)=2031.622 E(ANGL)=1464.764 | | E(DIHE)=681.342 E(IMPR)=117.021 E(VDW )=858.246 E(ELEC)=-15822.911 | | E(HARM)=1369.640 E(CDIH)=8.581 E(NCS )=0.000 E(NOE )=29.173 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-3175.930 E(kin)=5897.967 temperature=401.026 | | Etotal =-9073.897 grad(E)=33.507 E(BOND)=2161.159 E(ANGL)=1495.026 | | E(DIHE)=682.275 E(IMPR)=112.516 E(VDW )=767.551 E(ELEC)=-15771.526 | | E(HARM)=1444.950 E(CDIH)=6.652 E(NCS )=0.000 E(NOE )=27.501 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.115 E(kin)=53.203 temperature=3.617 | | Etotal =64.431 grad(E)=0.446 E(BOND)=56.948 E(ANGL)=34.778 | | E(DIHE)=3.991 E(IMPR)=2.924 E(VDW )=44.337 E(ELEC)=66.910 | | E(HARM)=28.864 E(CDIH)=2.573 E(NCS )=0.000 E(NOE )=2.092 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-3427.651 E(kin)=5767.997 temperature=392.189 | | Etotal =-9195.648 grad(E)=33.131 E(BOND)=2128.787 E(ANGL)=1481.113 | | E(DIHE)=667.728 E(IMPR)=117.675 E(VDW )=814.876 E(ELEC)=-15849.872 | | E(HARM)=1410.478 E(CDIH)=7.496 E(NCS )=0.000 E(NOE )=26.071 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=718.939 E(kin)=259.463 temperature=17.642 | | Etotal =529.044 grad(E)=1.223 E(BOND)=120.867 E(ANGL)=88.968 | | E(DIHE)=9.412 E(IMPR)=6.265 E(VDW )=71.622 E(ELEC)=123.852 | | E(HARM)=300.116 E(CDIH)=2.629 E(NCS )=0.000 E(NOE )=3.422 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -13.19608 -17.50610 -15.58717 velocity [A/ps] : 0.02487 0.04242 0.02561 ang. mom. [amu A/ps] : 146694.24711-214297.45040-101061.63444 kin. ener. [Kcal/mol] : 0.90611 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: 4934 atoms have been selected out of 4934 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4934 atoms have been selected out of 4934 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4934 atoms have been selected out of 4934 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1895 atoms have been selected out of 4934 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4934 atoms have been selected out of 4934 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4934 atoms have been selected out of 4934 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4934 atoms have been selected out of 4934 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= 14802 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -13.19608 -17.50610 -15.58717 velocity [A/ps] : -0.00975 -0.02310 -0.00589 ang. mom. [amu A/ps] : 36228.09816 285175.39798 -34550.96425 kin. ener. [Kcal/mol] : 0.19559 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -13.19608 -17.50610 -15.58717 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)=-3221.840 E(kin)=7410.323 temperature=503.857 | | Etotal =-10632.163 grad(E)=32.269 E(BOND)=2031.622 E(ANGL)=1464.764 | | E(DIHE)=681.342 E(IMPR)=117.021 E(VDW )=858.246 E(ELEC)=-15822.911 | | E(HARM)=0.000 E(CDIH)=8.581 E(NCS )=0.000 E(NOE )=29.173 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 469422 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469580 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469905 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-3.112 E(kin)=7185.124 temperature=488.545 | | Etotal =-7188.236 grad(E)=38.345 E(BOND)=2712.971 E(ANGL)=1885.560 | | E(DIHE)=666.757 E(IMPR)=131.922 E(VDW )=682.963 E(ELEC)=-15284.778 | | E(HARM)=1983.843 E(CDIH)=9.956 E(NCS )=0.000 E(NOE )=22.569 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1441.029 E(kin)=6822.401 temperature=463.882 | | Etotal =-8263.430 grad(E)=36.396 E(BOND)=2469.214 E(ANGL)=1738.445 | | E(DIHE)=678.812 E(IMPR)=117.467 E(VDW )=775.013 E(ELEC)=-15559.808 | | E(HARM)=1478.824 E(CDIH)=10.399 E(NCS )=0.000 E(NOE )=28.205 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1101.705 E(kin)=263.163 temperature=17.893 | | Etotal =1015.660 grad(E)=1.570 E(BOND)=185.375 E(ANGL)=121.887 | | E(DIHE)=3.908 E(IMPR)=5.902 E(VDW )=76.204 E(ELEC)=173.633 | | E(HARM)=669.629 E(CDIH)=3.047 E(NCS )=0.000 E(NOE )=3.674 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 470124 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470360 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470443 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-89.120 E(kin)=7266.081 temperature=494.049 | | Etotal =-7355.201 grad(E)=38.866 E(BOND)=2820.343 E(ANGL)=1935.390 | | E(DIHE)=659.249 E(IMPR)=127.029 E(VDW )=850.766 E(ELEC)=-15553.470 | | E(HARM)=1758.872 E(CDIH)=18.100 E(NCS )=0.000 E(NOE )=28.520 | | 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)=-26.331 E(kin)=7371.164 temperature=501.194 | | Etotal =-7397.496 grad(E)=38.258 E(BOND)=2704.306 E(ANGL)=1890.743 | | E(DIHE)=662.140 E(IMPR)=127.440 E(VDW )=743.991 E(ELEC)=-15337.562 | | E(HARM)=1771.313 E(CDIH)=11.873 E(NCS )=0.000 E(NOE )=28.262 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=89.065 E(kin)=103.367 temperature=7.028 | | Etotal =129.833 grad(E)=0.473 E(BOND)=84.868 E(ANGL)=71.069 | | E(DIHE)=3.206 E(IMPR)=5.165 E(VDW )=58.511 E(ELEC)=74.989 | | E(HARM)=78.336 E(CDIH)=3.724 E(NCS )=0.000 E(NOE )=5.470 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-733.680 E(kin)=7096.783 temperature=482.538 | | Etotal =-7830.463 grad(E)=37.327 E(BOND)=2586.760 E(ANGL)=1814.594 | | E(DIHE)=670.476 E(IMPR)=122.453 E(VDW )=759.502 E(ELEC)=-15448.685 | | E(HARM)=1625.068 E(CDIH)=11.136 E(NCS )=0.000 E(NOE )=28.233 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1054.128 E(kin)=339.493 temperature=23.083 | | Etotal =843.606 grad(E)=1.487 E(BOND)=186.012 E(ANGL)=125.508 | | E(DIHE)=9.070 E(IMPR)=7.458 E(VDW )=69.685 E(ELEC)=173.879 | | E(HARM)=498.656 E(CDIH)=3.481 E(NCS )=0.000 E(NOE )=4.659 | | 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 470384 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470263 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470249 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470259 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-115.065 E(kin)=7413.832 temperature=504.095 | | Etotal =-7528.898 grad(E)=37.821 E(BOND)=2688.120 E(ANGL)=1841.964 | | E(DIHE)=666.671 E(IMPR)=128.109 E(VDW )=735.778 E(ELEC)=-15333.957 | | E(HARM)=1710.054 E(CDIH)=8.956 E(NCS )=0.000 E(NOE )=25.408 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-123.534 E(kin)=7360.045 temperature=500.438 | | Etotal =-7483.579 grad(E)=38.077 E(BOND)=2679.645 E(ANGL)=1864.295 | | E(DIHE)=664.625 E(IMPR)=128.512 E(VDW )=815.955 E(ELEC)=-15434.102 | | E(HARM)=1757.004 E(CDIH)=11.199 E(NCS )=0.000 E(NOE )=29.287 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.470 E(kin)=55.512 temperature=3.774 | | Etotal =53.121 grad(E)=0.389 E(BOND)=63.952 E(ANGL)=55.055 | | E(DIHE)=2.718 E(IMPR)=6.719 E(VDW )=54.766 E(ELEC)=65.101 | | E(HARM)=15.505 E(CDIH)=3.724 E(NCS )=0.000 E(NOE )=5.569 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-530.298 E(kin)=7184.537 temperature=488.505 | | Etotal =-7714.835 grad(E)=37.577 E(BOND)=2617.721 E(ANGL)=1831.161 | | E(DIHE)=668.526 E(IMPR)=124.473 E(VDW )=778.319 E(ELEC)=-15443.824 | | E(HARM)=1669.047 E(CDIH)=11.157 E(NCS )=0.000 E(NOE )=28.585 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=907.523 E(kin)=305.394 temperature=20.765 | | Etotal =708.610 grad(E)=1.284 E(BOND)=162.319 E(ANGL)=109.822 | | E(DIHE)=8.057 E(IMPR)=7.764 E(VDW )=70.323 E(ELEC)=147.024 | | E(HARM)=411.971 E(CDIH)=3.564 E(NCS )=0.000 E(NOE )=5.006 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 469878 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469562 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469375 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-184.739 E(kin)=7416.595 temperature=504.283 | | Etotal =-7601.335 grad(E)=37.364 E(BOND)=2546.137 E(ANGL)=1879.274 | | E(DIHE)=681.243 E(IMPR)=123.494 E(VDW )=860.577 E(ELEC)=-15414.186 | | E(HARM)=1688.145 E(CDIH)=7.313 E(NCS )=0.000 E(NOE )=26.668 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-181.717 E(kin)=7364.944 temperature=500.771 | | Etotal =-7546.661 grad(E)=37.944 E(BOND)=2661.677 E(ANGL)=1874.057 | | E(DIHE)=672.904 E(IMPR)=123.056 E(VDW )=817.036 E(ELEC)=-15438.562 | | E(HARM)=1705.287 E(CDIH)=12.798 E(NCS )=0.000 E(NOE )=25.085 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.984 E(kin)=63.724 temperature=4.333 | | Etotal =62.257 grad(E)=0.496 E(BOND)=72.053 E(ANGL)=56.676 | | E(DIHE)=3.427 E(IMPR)=5.473 E(VDW )=40.144 E(ELEC)=71.289 | | E(HARM)=13.600 E(CDIH)=5.082 E(NCS )=0.000 E(NOE )=4.366 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-443.153 E(kin)=7229.639 temperature=491.571 | | Etotal =-7672.791 grad(E)=37.669 E(BOND)=2628.710 E(ANGL)=1841.885 | | E(DIHE)=669.620 E(IMPR)=124.119 E(VDW )=787.999 E(ELEC)=-15442.509 | | E(HARM)=1678.107 E(CDIH)=11.567 E(NCS )=0.000 E(NOE )=27.710 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=800.399 E(kin)=277.609 temperature=18.876 | | Etotal =618.763 grad(E)=1.151 E(BOND)=146.358 E(ANGL)=100.964 | | E(DIHE)=7.431 E(IMPR)=7.286 E(VDW )=66.279 E(ELEC)=132.241 | | E(HARM)=357.187 E(CDIH)=4.061 E(NCS )=0.000 E(NOE )=5.085 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -13.19457 -17.50676 -15.58669 velocity [A/ps] : -0.00247 0.07967 -0.02224 ang. mom. [amu A/ps] : 74017.65831 79383.56876 57806.04438 kin. ener. [Kcal/mol] : 2.01907 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: 4934 atoms have been selected out of 4934 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4934 atoms have been selected out of 4934 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4934 atoms have been selected out of 4934 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 4934 atoms have been selected out of 4934 SELRPN: 4934 atoms have been selected out of 4934 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4934 SELRPN: 0 atoms have been selected out of 4934 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 4934 atoms have been selected out of 4934 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4934 atoms have been selected out of 4934 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4934 atoms have been selected out of 4934 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4934 atoms have been selected out of 4934 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= 14802 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -13.19457 -17.50676 -15.58669 velocity [A/ps] : -0.04848 -0.02133 0.02455 ang. mom. [amu A/ps] : -66614.90308 308290.21914 -84139.14204 kin. ener. [Kcal/mol] : 1.00465 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -13.19457 -17.50676 -15.58669 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 12343 exclusions, 4145 interactions(1-4) and 8198 GB exclusions NBONDS: found 469226 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)=-612.867 E(kin)=7314.127 temperature=497.316 | | Etotal =-7926.994 grad(E)=36.891 E(BOND)=2546.137 E(ANGL)=1879.274 | | E(DIHE)=2043.730 E(IMPR)=123.494 E(VDW )=860.577 E(ELEC)=-15414.186 | | E(HARM)=0.000 E(CDIH)=7.313 E(NCS )=0.000 E(NOE )=26.668 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 469481 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469584 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469670 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470073 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-450.548 E(kin)=7450.808 temperature=506.609 | | Etotal =-7901.355 grad(E)=36.399 E(BOND)=2411.716 E(ANGL)=2050.549 | | E(DIHE)=1736.448 E(IMPR)=149.521 E(VDW )=505.445 E(ELEC)=-14820.928 | | E(HARM)=0.000 E(CDIH)=19.144 E(NCS )=0.000 E(NOE )=46.748 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-466.140 E(kin)=7335.772 temperature=498.788 | | Etotal =-7801.912 grad(E)=36.797 E(BOND)=2530.175 E(ANGL)=1976.954 | | E(DIHE)=1877.644 E(IMPR)=137.285 E(VDW )=782.620 E(ELEC)=-15153.777 | | E(HARM)=0.000 E(CDIH)=10.845 E(NCS )=0.000 E(NOE )=36.341 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=94.719 E(kin)=85.425 temperature=5.808 | | Etotal =112.447 grad(E)=0.469 E(BOND)=88.084 E(ANGL)=73.349 | | E(DIHE)=88.880 E(IMPR)=8.712 E(VDW )=159.176 E(ELEC)=230.686 | | E(HARM)=0.000 E(CDIH)=3.394 E(NCS )=0.000 E(NOE )=6.139 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 470202 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470533 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470997 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471620 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472670 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-869.605 E(kin)=7467.627 temperature=507.753 | | Etotal =-8337.231 grad(E)=36.030 E(BOND)=2366.704 E(ANGL)=2064.626 | | E(DIHE)=1656.739 E(IMPR)=163.569 E(VDW )=518.502 E(ELEC)=-15168.569 | | E(HARM)=0.000 E(CDIH)=5.257 E(NCS )=0.000 E(NOE )=55.940 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-694.568 E(kin)=7405.825 temperature=503.551 | | Etotal =-8100.393 grad(E)=36.487 E(BOND)=2474.628 E(ANGL)=2036.188 | | E(DIHE)=1699.769 E(IMPR)=150.215 E(VDW )=509.193 E(ELEC)=-15023.960 | | E(HARM)=0.000 E(CDIH)=12.327 E(NCS )=0.000 E(NOE )=41.247 | | 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)=126.588 E(kin)=60.544 temperature=4.117 | | Etotal =126.654 grad(E)=0.358 E(BOND)=79.466 E(ANGL)=46.126 | | E(DIHE)=23.155 E(IMPR)=8.026 E(VDW )=22.896 E(ELEC)=76.733 | | E(HARM)=0.000 E(CDIH)=3.747 E(NCS )=0.000 E(NOE )=5.060 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-580.354 E(kin)=7370.799 temperature=501.169 | | Etotal =-7951.152 grad(E)=36.642 E(BOND)=2502.401 E(ANGL)=2006.571 | | E(DIHE)=1788.707 E(IMPR)=143.750 E(VDW )=645.907 E(ELEC)=-15088.868 | | E(HARM)=0.000 E(CDIH)=11.586 E(NCS )=0.000 E(NOE )=38.794 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=159.821 E(kin)=81.905 temperature=5.569 | | Etotal =191.352 grad(E)=0.445 E(BOND)=88.364 E(ANGL)=68.051 | | E(DIHE)=110.127 E(IMPR)=10.581 E(VDW )=177.824 E(ELEC)=183.753 | | E(HARM)=0.000 E(CDIH)=3.651 E(NCS )=0.000 E(NOE )=6.137 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 473314 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474042 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475210 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476296 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1233.112 E(kin)=7418.828 temperature=504.435 | | Etotal =-8651.941 grad(E)=36.119 E(BOND)=2338.786 E(ANGL)=2069.388 | | E(DIHE)=1641.260 E(IMPR)=161.256 E(VDW )=717.435 E(ELEC)=-15646.405 | | E(HARM)=0.000 E(CDIH)=13.924 E(NCS )=0.000 E(NOE )=52.415 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1108.783 E(kin)=7399.206 temperature=503.101 | | Etotal =-8507.989 grad(E)=36.081 E(BOND)=2425.412 E(ANGL)=2059.234 | | E(DIHE)=1640.304 E(IMPR)=156.830 E(VDW )=606.247 E(ELEC)=-15455.706 | | E(HARM)=0.000 E(CDIH)=12.270 E(NCS )=0.000 E(NOE )=47.419 | | 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)=103.174 E(kin)=66.091 temperature=4.494 | | Etotal =101.570 grad(E)=0.380 E(BOND)=82.917 E(ANGL)=32.682 | | E(DIHE)=10.063 E(IMPR)=5.034 E(VDW )=54.057 E(ELEC)=115.410 | | E(HARM)=0.000 E(CDIH)=3.640 E(NCS )=0.000 E(NOE )=12.446 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-756.497 E(kin)=7380.268 temperature=501.813 | | Etotal =-8136.765 grad(E)=36.455 E(BOND)=2476.738 E(ANGL)=2024.125 | | E(DIHE)=1739.239 E(IMPR)=148.110 E(VDW )=632.687 E(ELEC)=-15211.147 | | E(HARM)=0.000 E(CDIH)=11.814 E(NCS )=0.000 E(NOE )=41.669 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=287.454 E(kin)=78.151 temperature=5.314 | | Etotal =311.051 grad(E)=0.500 E(BOND)=93.885 E(ANGL)=63.715 | | E(DIHE)=114.075 E(IMPR)=11.005 E(VDW )=149.681 E(ELEC)=238.442 | | E(HARM)=0.000 E(CDIH)=3.662 E(NCS )=0.000 E(NOE )=9.658 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 477407 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478713 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479867 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 481063 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482379 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1336.142 E(kin)=7281.005 temperature=495.064 | | Etotal =-8617.148 grad(E)=36.040 E(BOND)=2379.609 E(ANGL)=2181.024 | | E(DIHE)=1597.350 E(IMPR)=184.259 E(VDW )=637.181 E(ELEC)=-15664.376 | | E(HARM)=0.000 E(CDIH)=11.640 E(NCS )=0.000 E(NOE )=56.167 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1316.726 E(kin)=7362.735 temperature=500.621 | | Etotal =-8679.461 grad(E)=35.752 E(BOND)=2390.941 E(ANGL)=2061.048 | | E(DIHE)=1611.104 E(IMPR)=168.023 E(VDW )=638.566 E(ELEC)=-15606.245 | | E(HARM)=0.000 E(CDIH)=10.931 E(NCS )=0.000 E(NOE )=46.172 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.035 E(kin)=51.516 temperature=3.503 | | Etotal =59.056 grad(E)=0.292 E(BOND)=63.021 E(ANGL)=46.625 | | E(DIHE)=13.565 E(IMPR)=9.348 E(VDW )=43.193 E(ELEC)=50.940 | | E(HARM)=0.000 E(CDIH)=3.298 E(NCS )=0.000 E(NOE )=8.158 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-896.554 E(kin)=7375.884 temperature=501.515 | | Etotal =-8272.439 grad(E)=36.279 E(BOND)=2455.289 E(ANGL)=2033.356 | | E(DIHE)=1707.205 E(IMPR)=153.088 E(VDW )=634.156 E(ELEC)=-15309.922 | | E(HARM)=0.000 E(CDIH)=11.593 E(NCS )=0.000 E(NOE )=42.795 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=348.168 E(kin)=72.813 temperature=4.951 | | Etotal =358.691 grad(E)=0.549 E(BOND)=94.784 E(ANGL)=61.999 | | E(DIHE)=113.509 E(IMPR)=13.675 E(VDW )=131.439 E(ELEC)=269.367 | | E(HARM)=0.000 E(CDIH)=3.595 E(NCS )=0.000 E(NOE )=9.508 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 483887 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485131 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486567 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487794 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488787 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-1592.252 E(kin)=7310.976 temperature=497.102 | | Etotal =-8903.228 grad(E)=35.517 E(BOND)=2360.684 E(ANGL)=2133.916 | | E(DIHE)=1584.092 E(IMPR)=189.901 E(VDW )=715.140 E(ELEC)=-15942.404 | | E(HARM)=0.000 E(CDIH)=13.497 E(NCS )=0.000 E(NOE )=41.946 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1433.284 E(kin)=7385.499 temperature=502.169 | | Etotal =-8818.783 grad(E)=35.553 E(BOND)=2377.778 E(ANGL)=2081.916 | | E(DIHE)=1587.398 E(IMPR)=190.025 E(VDW )=663.304 E(ELEC)=-15785.432 | | E(HARM)=0.000 E(CDIH)=15.237 E(NCS )=0.000 E(NOE )=50.990 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=72.209 E(kin)=44.243 temperature=3.008 | | Etotal =89.656 grad(E)=0.189 E(BOND)=57.467 E(ANGL)=31.248 | | E(DIHE)=9.824 E(IMPR)=5.465 E(VDW )=35.537 E(ELEC)=105.424 | | E(HARM)=0.000 E(CDIH)=4.990 E(NCS )=0.000 E(NOE )=6.080 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 250 steps ----------------------------- | E(kin)+E(total)=-1003.900 E(kin)=7377.807 temperature=501.646 | | Etotal =-8381.708 grad(E)=36.134 E(BOND)=2439.787 E(ANGL)=2043.068 | | E(DIHE)=1683.244 E(IMPR)=160.476 E(VDW )=639.986 E(ELEC)=-15405.024 | | E(HARM)=0.000 E(CDIH)=12.322 E(NCS )=0.000 E(NOE )=44.434 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 250 steps ----------------------- | E(kin)+E(total)=379.621 E(kin)=68.174 temperature=4.635 | | Etotal =390.248 grad(E)=0.577 E(BOND)=93.856 E(ANGL)=60.396 | | E(DIHE)=112.354 E(IMPR)=19.336 E(VDW )=119.204 E(ELEC)=310.560 | | E(HARM)=0.000 E(CDIH)=4.176 E(NCS )=0.000 E(NOE )=9.511 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 490047 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 491720 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 493437 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 495053 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 496574 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-1613.472 E(kin)=7336.749 temperature=498.854 | | Etotal =-8950.221 grad(E)=35.308 E(BOND)=2336.168 E(ANGL)=2150.495 | | E(DIHE)=1558.156 E(IMPR)=176.009 E(VDW )=676.924 E(ELEC)=-15916.569 | | E(HARM)=0.000 E(CDIH)=9.041 E(NCS )=0.000 E(NOE )=59.553 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1637.028 E(kin)=7356.050 temperature=500.167 | | Etotal =-8993.077 grad(E)=35.310 E(BOND)=2337.996 E(ANGL)=2077.661 | | E(DIHE)=1568.670 E(IMPR)=172.446 E(VDW )=686.753 E(ELEC)=-15902.745 | | E(HARM)=0.000 E(CDIH)=14.715 E(NCS )=0.000 E(NOE )=51.427 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.848 E(kin)=55.337 temperature=3.763 | | Etotal =65.169 grad(E)=0.288 E(BOND)=65.858 E(ANGL)=38.334 | | E(DIHE)=9.838 E(IMPR)=7.300 E(VDW )=14.822 E(ELEC)=55.332 | | E(HARM)=0.000 E(CDIH)=3.203 E(NCS )=0.000 E(NOE )=7.042 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 300 steps ----------------------------- | E(kin)+E(total)=-1109.421 E(kin)=7374.181 temperature=501.399 | | Etotal =-8483.602 grad(E)=35.997 E(BOND)=2422.822 E(ANGL)=2048.834 | | E(DIHE)=1664.148 E(IMPR)=162.471 E(VDW )=647.780 E(ELEC)=-15487.977 | | E(HARM)=0.000 E(CDIH)=12.721 E(NCS )=0.000 E(NOE )=45.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 300 steps ----------------------- | E(kin)+E(total)=419.628 E(kin)=66.702 temperature=4.535 | | Etotal =423.712 grad(E)=0.621 E(BOND)=97.482 E(ANGL)=58.744 | | E(DIHE)=111.170 E(IMPR)=18.448 E(VDW )=110.370 E(ELEC)=339.543 | | E(HARM)=0.000 E(CDIH)=4.128 E(NCS )=0.000 E(NOE )=9.510 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 497905 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 499254 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 500700 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 502040 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-1692.136 E(kin)=7405.459 temperature=503.526 | | Etotal =-9097.594 grad(E)=35.315 E(BOND)=2351.767 E(ANGL)=2037.342 | | E(DIHE)=1559.274 E(IMPR)=185.545 E(VDW )=544.037 E(ELEC)=-15845.570 | | E(HARM)=0.000 E(CDIH)=14.390 E(NCS )=0.000 E(NOE )=55.621 | | 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)=-1650.310 E(kin)=7365.989 temperature=500.842 | | Etotal =-9016.299 grad(E)=35.303 E(BOND)=2338.214 E(ANGL)=2059.069 | | E(DIHE)=1558.122 E(IMPR)=178.336 E(VDW )=600.856 E(ELEC)=-15815.798 | | E(HARM)=0.000 E(CDIH)=12.565 E(NCS )=0.000 E(NOE )=52.336 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.326 E(kin)=37.069 temperature=2.520 | | Etotal =43.056 grad(E)=0.225 E(BOND)=59.586 E(ANGL)=39.542 | | E(DIHE)=8.606 E(IMPR)=6.180 E(VDW )=46.086 E(ELEC)=61.297 | | E(HARM)=0.000 E(CDIH)=3.718 E(NCS )=0.000 E(NOE )=4.123 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 350 steps ----------------------------- | E(kin)+E(total)=-1186.691 E(kin)=7373.011 temperature=501.320 | | Etotal =-8559.702 grad(E)=35.898 E(BOND)=2410.735 E(ANGL)=2050.296 | | E(DIHE)=1649.002 E(IMPR)=164.737 E(VDW )=641.077 E(ELEC)=-15534.809 | | E(HARM)=0.000 E(CDIH)=12.699 E(NCS )=0.000 E(NOE )=46.562 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 350 steps ----------------------- | E(kin)+E(total)=432.243 E(kin)=63.389 temperature=4.310 | | Etotal =434.622 grad(E)=0.630 E(BOND)=97.616 E(ANGL)=56.516 | | E(DIHE)=109.455 E(IMPR)=18.111 E(VDW )=104.950 E(ELEC)=335.433 | | E(HARM)=0.000 E(CDIH)=4.072 E(NCS )=0.000 E(NOE )=9.247 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 503470 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 504820 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 506091 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 507511 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 509318 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-1845.743 E(kin)=7460.609 temperature=507.276 | | Etotal =-9306.352 grad(E)=34.879 E(BOND)=2368.350 E(ANGL)=2042.371 | | E(DIHE)=1509.928 E(IMPR)=178.346 E(VDW )=695.361 E(ELEC)=-16159.357 | | E(HARM)=0.000 E(CDIH)=9.424 E(NCS )=0.000 E(NOE )=49.224 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1821.701 E(kin)=7374.219 temperature=501.402 | | Etotal =-9195.920 grad(E)=35.084 E(BOND)=2319.735 E(ANGL)=2065.400 | | E(DIHE)=1539.123 E(IMPR)=178.795 E(VDW )=645.109 E(ELEC)=-16013.696 | | E(HARM)=0.000 E(CDIH)=16.028 E(NCS )=0.000 E(NOE )=53.587 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.165 E(kin)=58.040 temperature=3.946 | | Etotal =59.256 grad(E)=0.340 E(BOND)=58.436 E(ANGL)=50.821 | | E(DIHE)=20.333 E(IMPR)=8.486 E(VDW )=47.036 E(ELEC)=73.985 | | E(HARM)=0.000 E(CDIH)=3.476 E(NCS )=0.000 E(NOE )=4.238 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 400 steps ----------------------------- | E(kin)+E(total)=-1266.067 E(kin)=7373.162 temperature=501.330 | | Etotal =-8639.229 grad(E)=35.796 E(BOND)=2399.360 E(ANGL)=2052.184 | | E(DIHE)=1635.267 E(IMPR)=166.494 E(VDW )=641.581 E(ELEC)=-15594.670 | | E(HARM)=0.000 E(CDIH)=13.115 E(NCS )=0.000 E(NOE )=47.440 | | 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 400 steps ----------------------- | E(kin)+E(total)=455.881 E(kin)=62.746 temperature=4.266 | | Etotal =458.252 grad(E)=0.659 E(BOND)=98.338 E(ANGL)=56.059 | | E(DIHE)=108.881 E(IMPR)=17.822 E(VDW )=99.579 E(ELEC)=352.447 | | E(HARM)=0.000 E(CDIH)=4.151 E(NCS )=0.000 E(NOE )=9.081 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 511051 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 512452 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 514300 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 515826 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-1907.298 E(kin)=7430.918 temperature=505.257 | | Etotal =-9338.216 grad(E)=34.852 E(BOND)=2345.894 E(ANGL)=1971.975 | | E(DIHE)=1548.012 E(IMPR)=173.224 E(VDW )=577.228 E(ELEC)=-16042.460 | | E(HARM)=0.000 E(CDIH)=36.343 E(NCS )=0.000 E(NOE )=51.566 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1953.483 E(kin)=7359.763 temperature=500.419 | | Etotal =-9313.246 grad(E)=34.994 E(BOND)=2312.878 E(ANGL)=1994.867 | | E(DIHE)=1537.723 E(IMPR)=168.882 E(VDW )=672.923 E(ELEC)=-16064.140 | | E(HARM)=0.000 E(CDIH)=14.756 E(NCS )=0.000 E(NOE )=48.865 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.000 E(kin)=62.348 temperature=4.239 | | Etotal =66.993 grad(E)=0.407 E(BOND)=51.440 E(ANGL)=51.910 | | E(DIHE)=10.197 E(IMPR)=6.134 E(VDW )=41.446 E(ELEC)=54.644 | | E(HARM)=0.000 E(CDIH)=5.473 E(NCS )=0.000 E(NOE )=6.271 | | 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 450 steps ----------------------------- | E(kin)+E(total)=-1342.447 E(kin)=7371.673 temperature=501.229 | | Etotal =-8714.120 grad(E)=35.707 E(BOND)=2389.751 E(ANGL)=2045.815 | | E(DIHE)=1624.428 E(IMPR)=166.760 E(VDW )=645.063 E(ELEC)=-15646.833 | | E(HARM)=0.000 E(CDIH)=13.297 E(NCS )=0.000 E(NOE )=47.598 | | 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 450 steps ----------------------- | E(kin)+E(total)=481.241 E(kin)=62.843 temperature=4.273 | | Etotal =481.695 grad(E)=0.684 E(BOND)=98.125 E(ANGL)=58.458 | | E(DIHE)=107.187 E(IMPR)=16.943 E(VDW )=95.405 E(ELEC)=364.028 | | E(HARM)=0.000 E(CDIH)=4.349 E(NCS )=0.000 E(NOE )=8.824 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 517708 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 519403 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 520863 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 522895 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 524640 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-2043.353 E(kin)=7396.254 temperature=502.900 | | Etotal =-9439.607 grad(E)=34.897 E(BOND)=2361.373 E(ANGL)=1950.921 | | E(DIHE)=1546.645 E(IMPR)=163.859 E(VDW )=660.859 E(ELEC)=-16186.457 | | E(HARM)=0.000 E(CDIH)=19.950 E(NCS )=0.000 E(NOE )=43.243 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1987.329 E(kin)=7370.249 temperature=501.132 | | Etotal =-9357.577 grad(E)=34.976 E(BOND)=2314.369 E(ANGL)=2018.627 | | E(DIHE)=1563.500 E(IMPR)=171.293 E(VDW )=602.939 E(ELEC)=-16090.579 | | E(HARM)=0.000 E(CDIH)=15.123 E(NCS )=0.000 E(NOE )=47.151 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.568 E(kin)=63.195 temperature=4.297 | | Etotal =65.996 grad(E)=0.279 E(BOND)=46.883 E(ANGL)=45.377 | | E(DIHE)=11.025 E(IMPR)=5.463 E(VDW )=46.376 E(ELEC)=63.978 | | E(HARM)=0.000 E(CDIH)=4.051 E(NCS )=0.000 E(NOE )=6.906 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 500 steps ----------------------------- | E(kin)+E(total)=-1406.935 E(kin)=7371.531 temperature=501.219 | | Etotal =-8778.466 grad(E)=35.634 E(BOND)=2382.213 E(ANGL)=2043.096 | | E(DIHE)=1618.336 E(IMPR)=167.213 E(VDW )=640.851 E(ELEC)=-15691.208 | | E(HARM)=0.000 E(CDIH)=13.480 E(NCS )=0.000 E(NOE )=47.554 | | 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 500 steps ----------------------- | E(kin)+E(total)=495.973 E(kin)=62.880 temperature=4.275 | | Etotal =496.514 grad(E)=0.690 E(BOND)=96.938 E(ANGL)=57.862 | | E(DIHE)=103.375 E(IMPR)=16.223 E(VDW )=92.556 E(ELEC)=370.670 | | E(HARM)=0.000 E(CDIH)=4.355 E(NCS )=0.000 E(NOE )=8.653 | | 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 526510 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 528006 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 529768 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 531687 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-2237.683 E(kin)=7298.669 temperature=496.265 | | Etotal =-9536.352 grad(E)=34.686 E(BOND)=2321.349 E(ANGL)=1994.115 | | E(DIHE)=1534.719 E(IMPR)=173.043 E(VDW )=602.045 E(ELEC)=-16230.199 | | E(HARM)=0.000 E(CDIH)=15.460 E(NCS )=0.000 E(NOE )=53.116 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2107.100 E(kin)=7374.442 temperature=501.417 | | Etotal =-9481.542 grad(E)=34.938 E(BOND)=2312.520 E(ANGL)=2000.677 | | E(DIHE)=1540.967 E(IMPR)=170.975 E(VDW )=641.127 E(ELEC)=-16211.897 | | E(HARM)=0.000 E(CDIH)=14.781 E(NCS )=0.000 E(NOE )=49.305 | | 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)=76.526 E(kin)=48.337 temperature=3.287 | | Etotal =94.248 grad(E)=0.232 E(BOND)=39.772 E(ANGL)=38.507 | | E(DIHE)=6.304 E(IMPR)=5.103 E(VDW )=20.203 E(ELEC)=56.264 | | E(HARM)=0.000 E(CDIH)=3.066 E(NCS )=0.000 E(NOE )=7.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 550 steps ----------------------------- | E(kin)+E(total)=-1470.587 E(kin)=7371.795 temperature=501.237 | | Etotal =-8842.382 grad(E)=35.571 E(BOND)=2375.877 E(ANGL)=2039.240 | | E(DIHE)=1611.302 E(IMPR)=167.555 E(VDW )=640.876 E(ELEC)=-15738.543 | | E(HARM)=0.000 E(CDIH)=13.598 E(NCS )=0.000 E(NOE )=47.713 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 550 steps ----------------------- | E(kin)+E(total)=514.464 E(kin)=61.705 temperature=4.196 | | Etotal =515.533 grad(E)=0.692 E(BOND)=95.330 E(ANGL)=57.681 | | E(DIHE)=101.061 E(IMPR)=15.582 E(VDW )=88.459 E(ELEC)=384.187 | | E(HARM)=0.000 E(CDIH)=4.270 E(NCS )=0.000 E(NOE )=8.557 | | 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 533247 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 534793 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 536298 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 537993 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 539556 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-2173.907 E(kin)=7346.748 temperature=499.534 | | Etotal =-9520.655 grad(E)=34.589 E(BOND)=2283.805 E(ANGL)=2037.815 | | E(DIHE)=1516.439 E(IMPR)=179.516 E(VDW )=563.747 E(ELEC)=-16169.564 | | E(HARM)=0.000 E(CDIH)=16.548 E(NCS )=0.000 E(NOE )=51.039 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2213.955 E(kin)=7346.479 temperature=499.516 | | Etotal =-9560.434 grad(E)=34.868 E(BOND)=2296.794 E(ANGL)=1990.163 | | E(DIHE)=1522.204 E(IMPR)=177.162 E(VDW )=548.803 E(ELEC)=-16155.547 | | E(HARM)=0.000 E(CDIH)=15.834 E(NCS )=0.000 E(NOE )=44.152 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.871 E(kin)=46.520 temperature=3.163 | | Etotal =51.568 grad(E)=0.221 E(BOND)=42.839 E(ANGL)=31.765 | | E(DIHE)=12.612 E(IMPR)=2.932 E(VDW )=24.126 E(ELEC)=36.395 | | E(HARM)=0.000 E(CDIH)=3.478 E(NCS )=0.000 E(NOE )=7.011 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 600 steps ----------------------------- | E(kin)+E(total)=-1532.534 E(kin)=7369.686 temperature=501.094 | | Etotal =-8902.219 grad(E)=35.512 E(BOND)=2369.287 E(ANGL)=2035.150 | | E(DIHE)=1603.877 E(IMPR)=168.356 E(VDW )=633.203 E(ELEC)=-15773.294 | | E(HARM)=0.000 E(CDIH)=13.784 E(NCS )=0.000 E(NOE )=47.416 | | 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 600 steps ----------------------- | E(kin)+E(total)=533.739 E(kin)=60.988 temperature=4.147 | | Etotal =532.198 grad(E)=0.693 E(BOND)=94.664 E(ANGL)=57.602 | | E(DIHE)=99.909 E(IMPR)=15.177 E(VDW )=88.707 E(ELEC)=385.608 | | E(HARM)=0.000 E(CDIH)=4.255 E(NCS )=0.000 E(NOE )=8.497 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 540985 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 542422 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 544112 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 545485 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-2255.417 E(kin)=7396.683 temperature=502.929 | | Etotal =-9652.100 grad(E)=34.942 E(BOND)=2327.838 E(ANGL)=1989.097 | | E(DIHE)=1469.013 E(IMPR)=180.767 E(VDW )=611.756 E(ELEC)=-16289.612 | | E(HARM)=0.000 E(CDIH)=6.952 E(NCS )=0.000 E(NOE )=52.089 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2199.561 E(kin)=7366.282 temperature=500.862 | | Etotal =-9565.843 grad(E)=34.890 E(BOND)=2306.928 E(ANGL)=1997.870 | | E(DIHE)=1491.549 E(IMPR)=176.034 E(VDW )=602.845 E(ELEC)=-16208.746 | | E(HARM)=0.000 E(CDIH)=13.061 E(NCS )=0.000 E(NOE )=54.616 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.900 E(kin)=32.313 temperature=2.197 | | Etotal =50.463 grad(E)=0.266 E(BOND)=29.229 E(ANGL)=38.259 | | E(DIHE)=13.825 E(IMPR)=4.552 E(VDW )=25.967 E(ELEC)=45.672 | | E(HARM)=0.000 E(CDIH)=4.345 E(NCS )=0.000 E(NOE )=3.994 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 650 steps ----------------------------- | E(kin)+E(total)=-1583.844 E(kin)=7369.424 temperature=501.076 | | Etotal =-8953.267 grad(E)=35.464 E(BOND)=2364.490 E(ANGL)=2032.283 | | E(DIHE)=1595.237 E(IMPR)=168.946 E(VDW )=630.868 E(ELEC)=-15806.790 | | E(HARM)=0.000 E(CDIH)=13.729 E(NCS )=0.000 E(NOE )=47.970 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 650 steps ----------------------- | E(kin)+E(total)=542.811 E(kin)=59.284 temperature=4.031 | | Etotal =541.215 grad(E)=0.690 E(BOND)=92.810 E(ANGL)=57.219 | | E(DIHE)=100.621 E(IMPR)=14.778 E(VDW )=85.913 E(ELEC)=388.433 | | E(HARM)=0.000 E(CDIH)=4.266 E(NCS )=0.000 E(NOE )=8.459 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 546892 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 548196 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 549786 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 550852 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 552260 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-2306.860 E(kin)=7454.621 temperature=506.869 | | Etotal =-9761.481 grad(E)=34.490 E(BOND)=2221.344 E(ANGL)=1939.352 | | E(DIHE)=1507.995 E(IMPR)=179.256 E(VDW )=567.625 E(ELEC)=-16237.670 | | E(HARM)=0.000 E(CDIH)=10.594 E(NCS )=0.000 E(NOE )=50.024 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2313.257 E(kin)=7360.521 temperature=500.471 | | Etotal =-9673.778 grad(E)=34.736 E(BOND)=2288.572 E(ANGL)=1971.218 | | E(DIHE)=1490.127 E(IMPR)=176.052 E(VDW )=538.364 E(ELEC)=-16201.681 | | E(HARM)=0.000 E(CDIH)=12.071 E(NCS )=0.000 E(NOE )=51.498 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.899 E(kin)=54.590 temperature=3.712 | | Etotal =57.619 grad(E)=0.455 E(BOND)=45.983 E(ANGL)=34.283 | | E(DIHE)=12.276 E(IMPR)=4.380 E(VDW )=34.467 E(ELEC)=60.932 | | E(HARM)=0.000 E(CDIH)=3.488 E(NCS )=0.000 E(NOE )=2.161 | | 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 700 steps ----------------------------- | E(kin)+E(total)=-1635.945 E(kin)=7368.788 temperature=501.033 | | Etotal =-9004.732 grad(E)=35.412 E(BOND)=2359.067 E(ANGL)=2027.921 | | E(DIHE)=1587.729 E(IMPR)=169.454 E(VDW )=624.261 E(ELEC)=-15834.996 | | E(HARM)=0.000 E(CDIH)=13.610 E(NCS )=0.000 E(NOE )=48.222 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 700 steps ----------------------- | E(kin)+E(total)=555.816 E(kin)=59.006 temperature=4.012 | | Etotal =553.770 grad(E)=0.701 E(BOND)=92.368 E(ANGL)=58.064 | | E(DIHE)=100.722 E(IMPR)=14.406 E(VDW )=86.638 E(ELEC)=388.215 | | E(HARM)=0.000 E(CDIH)=4.237 E(NCS )=0.000 E(NOE )=8.222 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 553560 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 554536 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555504 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556592 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557696 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-2433.490 E(kin)=7365.421 temperature=500.804 | | Etotal =-9798.911 grad(E)=34.984 E(BOND)=2275.748 E(ANGL)=1913.723 | | E(DIHE)=1491.127 E(IMPR)=170.404 E(VDW )=539.215 E(ELEC)=-16252.257 | | E(HARM)=0.000 E(CDIH)=11.799 E(NCS )=0.000 E(NOE )=51.330 | | 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)=-2367.709 E(kin)=7368.808 temperature=501.034 | | Etotal =-9736.516 grad(E)=34.686 E(BOND)=2274.149 E(ANGL)=1944.514 | | E(DIHE)=1490.991 E(IMPR)=171.590 E(VDW )=530.667 E(ELEC)=-16204.705 | | E(HARM)=0.000 E(CDIH)=13.827 E(NCS )=0.000 E(NOE )=42.451 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.658 E(kin)=45.018 temperature=3.061 | | Etotal =54.688 grad(E)=0.360 E(BOND)=35.390 E(ANGL)=38.952 | | E(DIHE)=6.607 E(IMPR)=3.789 E(VDW )=29.608 E(ELEC)=33.924 | | E(HARM)=0.000 E(CDIH)=3.187 E(NCS )=0.000 E(NOE )=5.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 750 steps ----------------------------- | E(kin)+E(total)=-1684.729 E(kin)=7368.789 temperature=501.033 | | Etotal =-9053.518 grad(E)=35.364 E(BOND)=2353.406 E(ANGL)=2022.360 | | E(DIHE)=1581.280 E(IMPR)=169.596 E(VDW )=618.021 E(ELEC)=-15859.644 | | E(HARM)=0.000 E(CDIH)=13.625 E(NCS )=0.000 E(NOE )=47.837 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 750 steps ----------------------- | E(kin)+E(total)=567.184 E(kin)=58.178 temperature=3.956 | | Etotal =565.453 grad(E)=0.708 E(BOND)=92.169 E(ANGL)=60.669 | | E(DIHE)=100.269 E(IMPR)=13.962 E(VDW )=87.231 E(ELEC)=386.323 | | E(HARM)=0.000 E(CDIH)=4.176 E(NCS )=0.000 E(NOE )=8.190 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 558717 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560056 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561312 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562822 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564096 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-2365.339 E(kin)=7385.220 temperature=502.150 | | Etotal =-9750.559 grad(E)=34.964 E(BOND)=2271.209 E(ANGL)=1957.297 | | E(DIHE)=1499.791 E(IMPR)=182.180 E(VDW )=594.028 E(ELEC)=-16323.147 | | E(HARM)=0.000 E(CDIH)=15.112 E(NCS )=0.000 E(NOE )=52.971 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2401.630 E(kin)=7345.929 temperature=499.478 | | Etotal =-9747.558 grad(E)=34.731 E(BOND)=2278.409 E(ANGL)=1966.916 | | E(DIHE)=1489.676 E(IMPR)=180.007 E(VDW )=631.265 E(ELEC)=-16352.479 | | E(HARM)=0.000 E(CDIH)=13.336 E(NCS )=0.000 E(NOE )=45.312 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=49.964 E(kin)=43.917 temperature=2.986 | | Etotal =63.074 grad(E)=0.275 E(BOND)=38.895 E(ANGL)=43.090 | | E(DIHE)=5.249 E(IMPR)=3.462 E(VDW )=29.743 E(ELEC)=53.609 | | E(HARM)=0.000 E(CDIH)=4.016 E(NCS )=0.000 E(NOE )=4.604 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 800 steps ----------------------------- | E(kin)+E(total)=-1729.535 E(kin)=7367.360 temperature=500.936 | | Etotal =-9096.896 grad(E)=35.324 E(BOND)=2348.719 E(ANGL)=2018.895 | | E(DIHE)=1575.554 E(IMPR)=170.247 E(VDW )=618.849 E(ELEC)=-15890.446 | | E(HARM)=0.000 E(CDIH)=13.607 E(NCS )=0.000 E(NOE )=47.679 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 800 steps ----------------------- | E(kin)+E(total)=576.075 E(kin)=57.657 temperature=3.920 | | Etotal =572.910 grad(E)=0.705 E(BOND)=91.588 E(ANGL)=61.211 | | E(DIHE)=99.593 E(IMPR)=13.778 E(VDW )=84.848 E(ELEC)=392.847 | | E(HARM)=0.000 E(CDIH)=4.166 E(NCS )=0.000 E(NOE )=8.036 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 565199 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566048 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566781 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567627 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-2429.550 E(kin)=7430.109 temperature=505.202 | | Etotal =-9859.659 grad(E)=34.434 E(BOND)=2191.458 E(ANGL)=1945.012 | | E(DIHE)=1503.036 E(IMPR)=170.177 E(VDW )=531.160 E(ELEC)=-16242.180 | | E(HARM)=0.000 E(CDIH)=11.418 E(NCS )=0.000 E(NOE )=30.260 | | 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)=-2418.478 E(kin)=7360.542 temperature=500.472 | | Etotal =-9779.020 grad(E)=34.697 E(BOND)=2272.527 E(ANGL)=1963.169 | | E(DIHE)=1491.082 E(IMPR)=175.135 E(VDW )=549.946 E(ELEC)=-16292.073 | | E(HARM)=0.000 E(CDIH)=13.870 E(NCS )=0.000 E(NOE )=47.325 | | 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)=32.644 E(kin)=42.231 temperature=2.871 | | Etotal =52.429 grad(E)=0.373 E(BOND)=47.219 E(ANGL)=30.646 | | E(DIHE)=6.311 E(IMPR)=4.461 E(VDW )=61.126 E(ELEC)=47.174 | | E(HARM)=0.000 E(CDIH)=3.857 E(NCS )=0.000 E(NOE )=7.105 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 850 steps ----------------------------- | E(kin)+E(total)=-1770.061 E(kin)=7366.959 temperature=500.908 | | Etotal =-9137.021 grad(E)=35.287 E(BOND)=2344.237 E(ANGL)=2015.617 | | E(DIHE)=1570.585 E(IMPR)=170.534 E(VDW )=614.796 E(ELEC)=-15914.071 | | E(HARM)=0.000 E(CDIH)=13.622 E(NCS )=0.000 E(NOE )=47.659 | | 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 850 steps ----------------------- | E(kin)+E(total)=581.963 E(kin)=56.888 temperature=3.868 | | Etotal =578.654 grad(E)=0.706 E(BOND)=91.364 E(ANGL)=61.266 | | E(DIHE)=98.655 E(IMPR)=13.460 E(VDW )=85.196 E(ELEC)=392.825 | | E(HARM)=0.000 E(CDIH)=4.149 E(NCS )=0.000 E(NOE )=7.985 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 568374 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568981 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569604 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570252 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570950 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-2355.459 E(kin)=7361.549 temperature=500.540 | | Etotal =-9717.008 grad(E)=34.518 E(BOND)=2219.409 E(ANGL)=2001.234 | | E(DIHE)=1469.373 E(IMPR)=175.896 E(VDW )=558.976 E(ELEC)=-16203.644 | | E(HARM)=0.000 E(CDIH)=17.862 E(NCS )=0.000 E(NOE )=43.886 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2416.647 E(kin)=7343.299 temperature=499.300 | | Etotal =-9759.946 grad(E)=34.726 E(BOND)=2259.765 E(ANGL)=1965.879 | | E(DIHE)=1489.047 E(IMPR)=165.619 E(VDW )=509.403 E(ELEC)=-16204.590 | | E(HARM)=0.000 E(CDIH)=13.261 E(NCS )=0.000 E(NOE )=41.670 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.664 E(kin)=40.643 temperature=2.763 | | Etotal =54.233 grad(E)=0.251 E(BOND)=41.618 E(ANGL)=38.828 | | E(DIHE)=9.531 E(IMPR)=6.402 E(VDW )=13.784 E(ELEC)=36.166 | | E(HARM)=0.000 E(CDIH)=3.593 E(NCS )=0.000 E(NOE )=6.280 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 900 steps ----------------------------- | E(kin)+E(total)=-1805.983 E(kin)=7365.645 temperature=500.819 | | Etotal =-9171.628 grad(E)=35.256 E(BOND)=2339.544 E(ANGL)=2012.854 | | E(DIHE)=1566.056 E(IMPR)=170.261 E(VDW )=608.941 E(ELEC)=-15930.211 | | E(HARM)=0.000 E(CDIH)=13.602 E(NCS )=0.000 E(NOE )=47.326 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 900 steps ----------------------- | E(kin)+E(total)=584.686 E(kin)=56.370 temperature=3.833 | | Etotal =580.312 grad(E)=0.700 E(BOND)=91.402 E(ANGL)=61.307 | | E(DIHE)=97.704 E(IMPR)=13.216 E(VDW )=86.305 E(ELEC)=387.608 | | E(HARM)=0.000 E(CDIH)=4.121 E(NCS )=0.000 E(NOE )=8.018 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 571557 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572307 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572890 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573458 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-2396.581 E(kin)=7379.056 temperature=501.731 | | Etotal =-9775.637 grad(E)=34.328 E(BOND)=2179.440 E(ANGL)=2045.402 | | E(DIHE)=1496.594 E(IMPR)=165.802 E(VDW )=520.748 E(ELEC)=-16241.546 | | E(HARM)=0.000 E(CDIH)=10.174 E(NCS )=0.000 E(NOE )=47.750 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2374.604 E(kin)=7358.811 temperature=500.354 | | Etotal =-9733.415 grad(E)=34.761 E(BOND)=2266.160 E(ANGL)=2018.703 | | E(DIHE)=1493.518 E(IMPR)=170.761 E(VDW )=568.786 E(ELEC)=-16320.886 | | E(HARM)=0.000 E(CDIH)=13.989 E(NCS )=0.000 E(NOE )=55.554 | | 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)=28.962 E(kin)=51.246 temperature=3.484 | | Etotal =56.036 grad(E)=0.285 E(BOND)=54.398 E(ANGL)=39.503 | | E(DIHE)=9.813 E(IMPR)=6.493 E(VDW )=40.729 E(ELEC)=44.315 | | E(HARM)=0.000 E(CDIH)=3.904 E(NCS )=0.000 E(NOE )=10.292 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 950 steps ----------------------------- | E(kin)+E(total)=-1835.910 E(kin)=7365.285 temperature=500.795 | | Etotal =-9201.195 grad(E)=35.230 E(BOND)=2335.682 E(ANGL)=2013.162 | | E(DIHE)=1562.238 E(IMPR)=170.288 E(VDW )=606.827 E(ELEC)=-15950.773 | | E(HARM)=0.000 E(CDIH)=13.623 E(NCS )=0.000 E(NOE )=47.759 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 950 steps ----------------------- | E(kin)+E(total)=583.122 E(kin)=56.133 temperature=3.817 | | Etotal =578.739 grad(E)=0.694 E(BOND)=91.318 E(ANGL)=60.371 | | E(DIHE)=96.493 E(IMPR)=12.950 E(VDW )=84.995 E(ELEC)=387.358 | | E(HARM)=0.000 E(CDIH)=4.111 E(NCS )=0.000 E(NOE )=8.358 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 574218 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574745 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575284 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575600 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575839 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-2406.995 E(kin)=7350.718 temperature=499.804 | | Etotal =-9757.714 grad(E)=34.446 E(BOND)=2205.645 E(ANGL)=1984.739 | | E(DIHE)=1479.735 E(IMPR)=183.876 E(VDW )=527.284 E(ELEC)=-16202.565 | | E(HARM)=0.000 E(CDIH)=7.317 E(NCS )=0.000 E(NOE )=56.257 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2416.474 E(kin)=7354.433 temperature=500.057 | | Etotal =-9770.907 grad(E)=34.756 E(BOND)=2261.699 E(ANGL)=2006.186 | | E(DIHE)=1498.477 E(IMPR)=176.576 E(VDW )=524.694 E(ELEC)=-16297.760 | | E(HARM)=0.000 E(CDIH)=14.779 E(NCS )=0.000 E(NOE )=44.443 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.150 E(kin)=55.576 temperature=3.779 | | Etotal =68.554 grad(E)=0.324 E(BOND)=51.653 E(ANGL)=48.569 | | E(DIHE)=8.462 E(IMPR)=6.274 E(VDW )=13.335 E(ELEC)=37.892 | | E(HARM)=0.000 E(CDIH)=2.745 E(NCS )=0.000 E(NOE )=4.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1000 steps ----------------------------- | E(kin)+E(total)=-1864.938 E(kin)=7364.743 temperature=500.758 | | Etotal =-9229.681 grad(E)=35.206 E(BOND)=2331.982 E(ANGL)=2012.813 | | E(DIHE)=1559.050 E(IMPR)=170.602 E(VDW )=602.721 E(ELEC)=-15968.122 | | E(HARM)=0.000 E(CDIH)=13.680 E(NCS )=0.000 E(NOE )=47.593 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1000 steps ----------------------- | E(kin)+E(total)=582.358 E(kin)=56.155 temperature=3.818 | | Etotal =577.793 grad(E)=0.688 E(BOND)=91.189 E(ANGL)=59.855 | | E(DIHE)=95.090 E(IMPR)=12.773 E(VDW )=84.807 E(ELEC)=385.142 | | E(HARM)=0.000 E(CDIH)=4.061 E(NCS )=0.000 E(NOE )=8.251 | | 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 576323 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576613 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576767 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577205 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-2366.283 E(kin)=7426.085 temperature=504.929 | | Etotal =-9792.368 grad(E)=34.245 E(BOND)=2186.773 E(ANGL)=2017.646 | | E(DIHE)=1498.232 E(IMPR)=168.089 E(VDW )=447.732 E(ELEC)=-16179.200 | | E(HARM)=0.000 E(CDIH)=14.336 E(NCS )=0.000 E(NOE )=54.024 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2396.439 E(kin)=7350.549 temperature=499.793 | | Etotal =-9746.988 grad(E)=34.730 E(BOND)=2260.568 E(ANGL)=1977.318 | | E(DIHE)=1489.584 E(IMPR)=168.863 E(VDW )=525.114 E(ELEC)=-16234.097 | | E(HARM)=0.000 E(CDIH)=14.496 E(NCS )=0.000 E(NOE )=51.167 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.219 E(kin)=59.852 temperature=4.070 | | Etotal =69.716 grad(E)=0.323 E(BOND)=55.368 E(ANGL)=26.950 | | E(DIHE)=4.990 E(IMPR)=4.904 E(VDW )=25.584 E(ELEC)=65.135 | | E(HARM)=0.000 E(CDIH)=4.705 E(NCS )=0.000 E(NOE )=3.132 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1050 steps ----------------------------- | E(kin)+E(total)=-1890.248 E(kin)=7364.067 temperature=500.712 | | Etotal =-9254.314 grad(E)=35.184 E(BOND)=2328.582 E(ANGL)=2011.123 | | E(DIHE)=1555.742 E(IMPR)=170.519 E(VDW )=599.025 E(ELEC)=-15980.788 | | E(HARM)=0.000 E(CDIH)=13.719 E(NCS )=0.000 E(NOE )=47.763 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1050 steps ----------------------- | E(kin)+E(total)=579.558 E(kin)=56.417 temperature=3.836 | | Etotal =574.730 grad(E)=0.683 E(BOND)=91.086 E(ANGL)=59.193 | | E(DIHE)=93.976 E(IMPR)=12.517 E(VDW )=84.582 E(ELEC)=380.370 | | E(HARM)=0.000 E(CDIH)=4.098 E(NCS )=0.000 E(NOE )=8.117 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 577693 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577945 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578286 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578717 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578853 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-2465.997 E(kin)=7310.633 temperature=497.078 | | Etotal =-9776.629 grad(E)=34.529 E(BOND)=2257.869 E(ANGL)=1998.829 | | E(DIHE)=1492.204 E(IMPR)=170.753 E(VDW )=354.736 E(ELEC)=-16116.277 | | E(HARM)=0.000 E(CDIH)=16.106 E(NCS )=0.000 E(NOE )=49.152 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2459.248 E(kin)=7363.659 temperature=500.684 | | Etotal =-9822.908 grad(E)=34.599 E(BOND)=2244.248 E(ANGL)=2001.552 | | E(DIHE)=1493.581 E(IMPR)=168.504 E(VDW )=382.977 E(ELEC)=-16171.073 | | E(HARM)=0.000 E(CDIH)=14.137 E(NCS )=0.000 E(NOE )=43.168 | | 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)=42.385 E(kin)=47.399 temperature=3.223 | | Etotal =53.161 grad(E)=0.277 E(BOND)=37.706 E(ANGL)=28.256 | | E(DIHE)=6.923 E(IMPR)=4.423 E(VDW )=55.563 E(ELEC)=54.713 | | E(HARM)=0.000 E(CDIH)=5.070 E(NCS )=0.000 E(NOE )=5.398 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1100 steps ----------------------------- | E(kin)+E(total)=-1916.111 E(kin)=7364.048 temperature=500.710 | | Etotal =-9280.160 grad(E)=35.157 E(BOND)=2324.748 E(ANGL)=2010.688 | | E(DIHE)=1552.916 E(IMPR)=170.428 E(VDW )=589.205 E(ELEC)=-15989.437 | | E(HARM)=0.000 E(CDIH)=13.738 E(NCS )=0.000 E(NOE )=47.554 | | 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 1100 steps ----------------------- | E(kin)+E(total)=578.575 E(kin)=56.039 temperature=3.810 | | Etotal =573.983 grad(E)=0.680 E(BOND)=91.065 E(ANGL)=58.179 | | E(DIHE)=92.736 E(IMPR)=12.272 E(VDW )=94.839 E(ELEC)=373.915 | | E(HARM)=0.000 E(CDIH)=4.148 E(NCS )=0.000 E(NOE )=8.071 | | 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 579242 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579432 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579921 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580227 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-2464.613 E(kin)=7349.354 temperature=499.711 | | Etotal =-9813.968 grad(E)=34.300 E(BOND)=2198.554 E(ANGL)=1993.890 | | E(DIHE)=1503.937 E(IMPR)=179.328 E(VDW )=537.477 E(ELEC)=-16301.094 | | E(HARM)=0.000 E(CDIH)=10.857 E(NCS )=0.000 E(NOE )=63.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2467.202 E(kin)=7353.953 temperature=500.024 | | Etotal =-9821.155 grad(E)=34.514 E(BOND)=2238.130 E(ANGL)=1984.052 | | E(DIHE)=1505.434 E(IMPR)=173.025 E(VDW )=459.243 E(ELEC)=-16244.175 | | E(HARM)=0.000 E(CDIH)=12.985 E(NCS )=0.000 E(NOE )=50.150 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.737 E(kin)=36.685 temperature=2.494 | | Etotal =42.102 grad(E)=0.177 E(BOND)=44.055 E(ANGL)=33.430 | | E(DIHE)=5.584 E(IMPR)=4.194 E(VDW )=45.428 E(ELEC)=44.082 | | E(HARM)=0.000 E(CDIH)=4.039 E(NCS )=0.000 E(NOE )=6.919 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1150 steps ----------------------------- | E(kin)+E(total)=-1940.072 E(kin)=7363.609 temperature=500.681 | | Etotal =-9303.681 grad(E)=35.129 E(BOND)=2320.982 E(ANGL)=2009.530 | | E(DIHE)=1550.852 E(IMPR)=170.541 E(VDW )=583.554 E(ELEC)=-16000.513 | | E(HARM)=0.000 E(CDIH)=13.705 E(NCS )=0.000 E(NOE )=47.667 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1150 steps ----------------------- | E(kin)+E(total)=576.935 E(kin)=55.377 temperature=3.765 | | Etotal =572.172 grad(E)=0.679 E(BOND)=91.261 E(ANGL)=57.582 | | E(DIHE)=91.220 E(IMPR)=12.046 E(VDW )=96.931 E(ELEC)=369.481 | | E(HARM)=0.000 E(CDIH)=4.146 E(NCS )=0.000 E(NOE )=8.041 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 580409 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580414 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580542 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580375 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580231 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-2476.999 E(kin)=7390.891 temperature=502.536 | | Etotal =-9867.890 grad(E)=34.583 E(BOND)=2217.118 E(ANGL)=1988.629 | | E(DIHE)=1473.482 E(IMPR)=170.025 E(VDW )=407.153 E(ELEC)=-16183.418 | | E(HARM)=0.000 E(CDIH)=6.625 E(NCS )=0.000 E(NOE )=52.497 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2458.173 E(kin)=7358.032 temperature=500.301 | | Etotal =-9816.206 grad(E)=34.522 E(BOND)=2230.667 E(ANGL)=1974.634 | | E(DIHE)=1479.820 E(IMPR)=168.679 E(VDW )=452.113 E(ELEC)=-16194.317 | | E(HARM)=0.000 E(CDIH)=15.206 E(NCS )=0.000 E(NOE )=56.991 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.573 E(kin)=48.744 temperature=3.314 | | Etotal =53.485 grad(E)=0.184 E(BOND)=49.060 E(ANGL)=33.081 | | E(DIHE)=14.138 E(IMPR)=5.147 E(VDW )=39.844 E(ELEC)=62.299 | | E(HARM)=0.000 E(CDIH)=5.086 E(NCS )=0.000 E(NOE )=6.261 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1200 steps ----------------------------- | E(kin)+E(total)=-1961.660 E(kin)=7363.377 temperature=500.665 | | Etotal =-9325.036 grad(E)=35.104 E(BOND)=2317.219 E(ANGL)=2008.076 | | E(DIHE)=1547.892 E(IMPR)=170.463 E(VDW )=578.077 E(ELEC)=-16008.588 | | E(HARM)=0.000 E(CDIH)=13.768 E(NCS )=0.000 E(NOE )=48.056 | | 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 1200 steps ----------------------- | E(kin)+E(total)=574.230 E(kin)=55.128 temperature=3.748 | | Etotal =569.516 grad(E)=0.677 E(BOND)=91.693 E(ANGL)=57.199 | | E(DIHE)=90.467 E(IMPR)=11.845 E(VDW )=98.793 E(ELEC)=363.992 | | E(HARM)=0.000 E(CDIH)=4.200 E(NCS )=0.000 E(NOE )=8.190 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 580025 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580259 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580357 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580550 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-2427.552 E(kin)=7374.229 temperature=501.403 | | Etotal =-9801.781 grad(E)=34.354 E(BOND)=2213.702 E(ANGL)=2046.686 | | E(DIHE)=1487.439 E(IMPR)=162.279 E(VDW )=402.129 E(ELEC)=-16184.640 | | E(HARM)=0.000 E(CDIH)=14.890 E(NCS )=0.000 E(NOE )=55.734 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2498.490 E(kin)=7345.821 temperature=499.471 | | Etotal =-9844.311 grad(E)=34.473 E(BOND)=2221.335 E(ANGL)=2007.134 | | E(DIHE)=1476.334 E(IMPR)=165.965 E(VDW )=392.398 E(ELEC)=-16168.714 | | E(HARM)=0.000 E(CDIH)=11.085 E(NCS )=0.000 E(NOE )=50.153 | | 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)=28.920 E(kin)=40.264 temperature=2.738 | | Etotal =53.071 grad(E)=0.225 E(BOND)=41.310 E(ANGL)=44.770 | | E(DIHE)=10.867 E(IMPR)=3.802 E(VDW )=16.185 E(ELEC)=27.965 | | E(HARM)=0.000 E(CDIH)=2.683 E(NCS )=0.000 E(NOE )=3.483 | | 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 1250 steps ----------------------------- | E(kin)+E(total)=-1983.133 E(kin)=7362.675 temperature=500.617 | | Etotal =-9345.807 grad(E)=35.079 E(BOND)=2313.384 E(ANGL)=2008.038 | | E(DIHE)=1545.030 E(IMPR)=170.283 E(VDW )=570.650 E(ELEC)=-16014.993 | | E(HARM)=0.000 E(CDIH)=13.661 E(NCS )=0.000 E(NOE )=48.140 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1250 steps ----------------------- | E(kin)+E(total)=572.408 E(kin)=54.719 temperature=3.721 | | Etotal =567.311 grad(E)=0.676 E(BOND)=92.155 E(ANGL)=56.755 | | E(DIHE)=89.768 E(IMPR)=11.664 E(VDW )=103.461 E(ELEC)=358.059 | | E(HARM)=0.000 E(CDIH)=4.183 E(NCS )=0.000 E(NOE )=8.065 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 580513 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580683 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580797 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580991 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-2480.840 E(kin)=7353.129 temperature=499.968 | | Etotal =-9833.970 grad(E)=34.922 E(BOND)=2297.505 E(ANGL)=2016.595 | | E(DIHE)=1489.481 E(IMPR)=158.932 E(VDW )=343.791 E(ELEC)=-16195.112 | | E(HARM)=0.000 E(CDIH)=11.196 E(NCS )=0.000 E(NOE )=43.642 | | 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)=-2438.331 E(kin)=7361.985 temperature=500.570 | | Etotal =-9800.316 grad(E)=34.591 E(BOND)=2235.104 E(ANGL)=1995.553 | | E(DIHE)=1484.721 E(IMPR)=164.910 E(VDW )=395.035 E(ELEC)=-16141.815 | | E(HARM)=0.000 E(CDIH)=14.133 E(NCS )=0.000 E(NOE )=52.043 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.260 E(kin)=36.805 temperature=2.503 | | Etotal =45.585 grad(E)=0.275 E(BOND)=37.420 E(ANGL)=35.089 | | E(DIHE)=4.871 E(IMPR)=4.212 E(VDW )=18.268 E(ELEC)=39.831 | | E(HARM)=0.000 E(CDIH)=3.535 E(NCS )=0.000 E(NOE )=6.323 | | 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 1300 steps ----------------------------- | E(kin)+E(total)=-2000.640 E(kin)=7362.648 temperature=500.615 | | Etotal =-9363.288 grad(E)=35.060 E(BOND)=2310.373 E(ANGL)=2007.558 | | E(DIHE)=1542.710 E(IMPR)=170.076 E(VDW )=563.896 E(ELEC)=-16019.871 | | E(HARM)=0.000 E(CDIH)=13.679 E(NCS )=0.000 E(NOE )=48.290 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1300 steps ----------------------- | E(kin)+E(total)=568.092 E(kin)=54.140 temperature=3.681 | | Etotal =563.190 grad(E)=0.672 E(BOND)=91.904 E(ANGL)=56.128 | | E(DIHE)=88.790 E(IMPR)=11.514 E(VDW )=106.985 E(ELEC)=352.038 | | E(HARM)=0.000 E(CDIH)=4.161 E(NCS )=0.000 E(NOE )=8.040 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 581233 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581450 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581625 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581795 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582172 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-2471.362 E(kin)=7294.011 temperature=495.948 | | Etotal =-9765.373 grad(E)=34.728 E(BOND)=2246.530 E(ANGL)=2097.877 | | E(DIHE)=1495.846 E(IMPR)=170.452 E(VDW )=366.092 E(ELEC)=-16185.302 | | E(HARM)=0.000 E(CDIH)=11.002 E(NCS )=0.000 E(NOE )=32.129 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2521.656 E(kin)=7349.485 temperature=499.720 | | Etotal =-9871.142 grad(E)=34.480 E(BOND)=2221.402 E(ANGL)=2015.006 | | E(DIHE)=1489.451 E(IMPR)=162.926 E(VDW )=342.254 E(ELEC)=-16156.780 | | E(HARM)=0.000 E(CDIH)=12.278 E(NCS )=0.000 E(NOE )=42.321 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.038 E(kin)=40.586 temperature=2.760 | | Etotal =48.901 grad(E)=0.235 E(BOND)=33.954 E(ANGL)=37.538 | | E(DIHE)=7.331 E(IMPR)=5.990 E(VDW )=31.371 E(ELEC)=30.957 | | E(HARM)=0.000 E(CDIH)=3.119 E(NCS )=0.000 E(NOE )=5.800 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1350 steps ----------------------------- | E(kin)+E(total)=-2019.937 E(kin)=7362.161 temperature=500.582 | | Etotal =-9382.098 grad(E)=35.038 E(BOND)=2307.078 E(ANGL)=2007.834 | | E(DIHE)=1540.738 E(IMPR)=169.812 E(VDW )=555.687 E(ELEC)=-16024.941 | | E(HARM)=0.000 E(CDIH)=13.627 E(NCS )=0.000 E(NOE )=48.069 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1350 steps ----------------------- | E(kin)+E(total)=566.110 E(kin)=53.756 temperature=3.655 | | Etotal =561.001 grad(E)=0.670 E(BOND)=91.971 E(ANGL)=55.568 | | E(DIHE)=87.721 E(IMPR)=11.437 E(VDW )=113.183 E(ELEC)=346.475 | | E(HARM)=0.000 E(CDIH)=4.136 E(NCS )=0.000 E(NOE )=8.048 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 582604 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582630 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582780 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582815 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-2518.679 E(kin)=7328.066 temperature=498.264 | | Etotal =-9846.745 grad(E)=34.694 E(BOND)=2286.378 E(ANGL)=1972.105 | | E(DIHE)=1462.845 E(IMPR)=171.073 E(VDW )=456.650 E(ELEC)=-16271.004 | | E(HARM)=0.000 E(CDIH)=21.559 E(NCS )=0.000 E(NOE )=53.650 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2414.654 E(kin)=7360.868 temperature=500.494 | | Etotal =-9775.522 grad(E)=34.679 E(BOND)=2244.538 E(ANGL)=1997.703 | | E(DIHE)=1476.892 E(IMPR)=165.315 E(VDW )=445.627 E(ELEC)=-16167.684 | | E(HARM)=0.000 E(CDIH)=14.526 E(NCS )=0.000 E(NOE )=47.561 | | 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)=44.724 E(kin)=50.884 temperature=3.460 | | Etotal =70.979 grad(E)=0.191 E(BOND)=46.390 E(ANGL)=50.640 | | E(DIHE)=8.113 E(IMPR)=6.075 E(VDW )=20.411 E(ELEC)=43.950 | | E(HARM)=0.000 E(CDIH)=4.985 E(NCS )=0.000 E(NOE )=6.003 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1400 steps ----------------------------- | E(kin)+E(total)=-2034.034 E(kin)=7362.114 temperature=500.579 | | Etotal =-9396.149 grad(E)=35.026 E(BOND)=2304.844 E(ANGL)=2007.472 | | E(DIHE)=1538.458 E(IMPR)=169.651 E(VDW )=551.756 E(ELEC)=-16030.039 | | E(HARM)=0.000 E(CDIH)=13.659 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 1400 steps ----------------------- | E(kin)+E(total)=560.778 E(kin)=53.657 temperature=3.648 | | Etotal =555.871 grad(E)=0.662 E(BOND)=91.477 E(ANGL)=55.432 | | E(DIHE)=86.964 E(IMPR)=11.320 E(VDW )=113.070 E(ELEC)=341.362 | | E(HARM)=0.000 E(CDIH)=4.173 E(NCS )=0.000 E(NOE )=7.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 582896 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583112 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583364 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583573 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583725 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-2464.810 E(kin)=7418.342 temperature=504.402 | | Etotal =-9883.152 grad(E)=34.198 E(BOND)=2227.910 E(ANGL)=1963.364 | | E(DIHE)=1468.112 E(IMPR)=173.363 E(VDW )=384.562 E(ELEC)=-16168.095 | | E(HARM)=0.000 E(CDIH)=12.882 E(NCS )=0.000 E(NOE )=54.751 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2529.935 E(kin)=7347.829 temperature=499.608 | | Etotal =-9877.763 grad(E)=34.520 E(BOND)=2232.592 E(ANGL)=1984.444 | | E(DIHE)=1472.048 E(IMPR)=170.317 E(VDW )=368.830 E(ELEC)=-16167.452 | | E(HARM)=0.000 E(CDIH)=12.201 E(NCS )=0.000 E(NOE )=49.256 | | 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)=31.031 E(kin)=50.052 temperature=3.403 | | Etotal =58.954 grad(E)=0.235 E(BOND)=47.145 E(ANGL)=25.836 | | E(DIHE)=11.337 E(IMPR)=4.419 E(VDW )=57.309 E(ELEC)=65.469 | | E(HARM)=0.000 E(CDIH)=4.021 E(NCS )=0.000 E(NOE )=6.281 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1450 steps ----------------------------- | E(kin)+E(total)=-2051.134 E(kin)=7361.622 temperature=500.545 | | Etotal =-9412.756 grad(E)=35.008 E(BOND)=2302.353 E(ANGL)=2006.678 | | E(DIHE)=1536.168 E(IMPR)=169.674 E(VDW )=545.448 E(ELEC)=-16034.778 | | E(HARM)=0.000 E(CDIH)=13.609 E(NCS )=0.000 E(NOE )=48.092 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1450 steps ----------------------- | E(kin)+E(total)=558.434 E(kin)=53.600 temperature=3.644 | | Etotal =553.335 grad(E)=0.659 E(BOND)=91.269 E(ANGL)=54.840 | | E(DIHE)=86.332 E(IMPR)=11.154 E(VDW )=116.496 E(ELEC)=336.581 | | E(HARM)=0.000 E(CDIH)=4.176 E(NCS )=0.000 E(NOE )=7.935 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 584001 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584019 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583980 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583860 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-2572.816 E(kin)=7439.722 temperature=505.856 | | Etotal =-10012.538 grad(E)=34.054 E(BOND)=2217.799 E(ANGL)=1941.898 | | E(DIHE)=1490.442 E(IMPR)=143.047 E(VDW )=501.656 E(ELEC)=-16357.998 | | E(HARM)=0.000 E(CDIH)=10.718 E(NCS )=0.000 E(NOE )=39.900 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2492.963 E(kin)=7367.153 temperature=500.922 | | Etotal =-9860.116 grad(E)=34.594 E(BOND)=2241.724 E(ANGL)=1983.493 | | E(DIHE)=1468.191 E(IMPR)=161.942 E(VDW )=475.727 E(ELEC)=-16249.540 | | E(HARM)=0.000 E(CDIH)=12.880 E(NCS )=0.000 E(NOE )=45.466 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.698 E(kin)=29.711 temperature=2.020 | | Etotal =49.866 grad(E)=0.259 E(BOND)=42.224 E(ANGL)=22.919 | | E(DIHE)=14.859 E(IMPR)=7.828 E(VDW )=44.264 E(ELEC)=80.890 | | E(HARM)=0.000 E(CDIH)=3.259 E(NCS )=0.000 E(NOE )=6.188 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1500 steps ----------------------------- | E(kin)+E(total)=-2065.862 E(kin)=7361.806 temperature=500.558 | | Etotal =-9427.668 grad(E)=34.994 E(BOND)=2300.332 E(ANGL)=2005.905 | | E(DIHE)=1533.902 E(IMPR)=169.416 E(VDW )=543.124 E(ELEC)=-16041.936 | | E(HARM)=0.000 E(CDIH)=13.584 E(NCS )=0.000 E(NOE )=48.005 | | 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 1500 steps ----------------------- | E(kin)+E(total)=554.772 E(kin)=52.987 temperature=3.603 | | Etotal =550.005 grad(E)=0.654 E(BOND)=90.720 E(ANGL)=54.240 | | E(DIHE)=85.797 E(IMPR)=11.146 E(VDW )=115.503 E(ELEC)=333.489 | | E(HARM)=0.000 E(CDIH)=4.151 E(NCS )=0.000 E(NOE )=7.897 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 583364 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583460 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583228 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582852 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582616 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-2478.232 E(kin)=7288.203 temperature=495.553 | | Etotal =-9766.435 grad(E)=34.526 E(BOND)=2250.433 E(ANGL)=1977.977 | | E(DIHE)=1483.699 E(IMPR)=158.784 E(VDW )=459.785 E(ELEC)=-16162.365 | | E(HARM)=0.000 E(CDIH)=12.379 E(NCS )=0.000 E(NOE )=52.873 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2566.990 E(kin)=7338.715 temperature=498.988 | | Etotal =-9905.705 grad(E)=34.514 E(BOND)=2233.896 E(ANGL)=1970.333 | | E(DIHE)=1482.762 E(IMPR)=154.606 E(VDW )=442.365 E(ELEC)=-16250.742 | | E(HARM)=0.000 E(CDIH)=11.055 E(NCS )=0.000 E(NOE )=50.021 | | 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)=25.186 E(kin)=44.746 temperature=3.042 | | Etotal =62.518 grad(E)=0.310 E(BOND)=39.736 E(ANGL)=21.205 | | E(DIHE)=5.252 E(IMPR)=4.572 E(VDW )=32.954 E(ELEC)=58.203 | | E(HARM)=0.000 E(CDIH)=3.598 E(NCS )=0.000 E(NOE )=4.721 | | 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 1550 steps ----------------------------- | E(kin)+E(total)=-2082.027 E(kin)=7361.061 temperature=500.507 | | Etotal =-9443.089 grad(E)=34.979 E(BOND)=2298.189 E(ANGL)=2004.758 | | E(DIHE)=1532.252 E(IMPR)=168.938 E(VDW )=539.874 E(ELEC)=-16048.672 | | E(HARM)=0.000 E(CDIH)=13.503 E(NCS )=0.000 E(NOE )=48.070 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1550 steps ----------------------- | E(kin)+E(total)=552.905 E(kin)=52.899 temperature=3.597 | | Etotal =547.729 grad(E)=0.651 E(BOND)=90.296 E(ANGL)=53.862 | | E(DIHE)=84.889 E(IMPR)=11.303 E(VDW )=115.163 E(ELEC)=330.299 | | E(HARM)=0.000 E(CDIH)=4.158 E(NCS )=0.000 E(NOE )=7.823 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 582661 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582614 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582357 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581962 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-2529.029 E(kin)=7385.480 temperature=502.168 | | Etotal =-9914.510 grad(E)=34.737 E(BOND)=2224.509 E(ANGL)=1992.080 | | E(DIHE)=1471.221 E(IMPR)=159.077 E(VDW )=382.406 E(ELEC)=-16192.436 | | E(HARM)=0.000 E(CDIH)=9.886 E(NCS )=0.000 E(NOE )=38.747 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2460.714 E(kin)=7365.003 temperature=500.775 | | Etotal =-9825.717 grad(E)=34.577 E(BOND)=2230.195 E(ANGL)=1980.195 | | E(DIHE)=1470.786 E(IMPR)=157.677 E(VDW )=441.446 E(ELEC)=-16170.178 | | E(HARM)=0.000 E(CDIH)=13.961 E(NCS )=0.000 E(NOE )=50.200 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.608 E(kin)=52.650 temperature=3.580 | | Etotal =67.182 grad(E)=0.251 E(BOND)=43.299 E(ANGL)=27.390 | | E(DIHE)=8.047 E(IMPR)=2.530 E(VDW )=25.004 E(ELEC)=39.718 | | E(HARM)=0.000 E(CDIH)=3.317 E(NCS )=0.000 E(NOE )=5.645 | | 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 1600 steps ----------------------------- | E(kin)+E(total)=-2093.861 E(kin)=7361.184 temperature=500.516 | | Etotal =-9455.046 grad(E)=34.966 E(BOND)=2296.064 E(ANGL)=2003.990 | | E(DIHE)=1530.331 E(IMPR)=168.587 E(VDW )=536.798 E(ELEC)=-16052.469 | | E(HARM)=0.000 E(CDIH)=13.517 E(NCS )=0.000 E(NOE )=48.136 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1600 steps ----------------------- | E(kin)+E(total)=548.212 E(kin)=52.896 temperature=3.597 | | Etotal =543.328 grad(E)=0.646 E(BOND)=89.984 E(ANGL)=53.405 | | E(DIHE)=84.246 E(IMPR)=11.305 E(VDW )=114.721 E(ELEC)=325.859 | | E(HARM)=0.000 E(CDIH)=4.135 E(NCS )=0.000 E(NOE )=7.773 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 581496 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581290 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581210 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580977 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580692 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-2453.090 E(kin)=7332.989 temperature=498.599 | | Etotal =-9786.079 grad(E)=34.533 E(BOND)=2178.864 E(ANGL)=2021.742 | | E(DIHE)=1494.206 E(IMPR)=162.434 E(VDW )=339.065 E(ELEC)=-16041.583 | | E(HARM)=0.000 E(CDIH)=8.706 E(NCS )=0.000 E(NOE )=50.488 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2502.648 E(kin)=7341.470 temperature=499.175 | | Etotal =-9844.118 grad(E)=34.456 E(BOND)=2217.250 E(ANGL)=1981.416 | | E(DIHE)=1474.020 E(IMPR)=155.804 E(VDW )=297.447 E(ELEC)=-16033.326 | | E(HARM)=0.000 E(CDIH)=13.368 E(NCS )=0.000 E(NOE )=49.902 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.113 E(kin)=36.784 temperature=2.501 | | Etotal =44.235 grad(E)=0.222 E(BOND)=49.416 E(ANGL)=39.710 | | E(DIHE)=10.966 E(IMPR)=5.152 E(VDW )=27.761 E(ELEC)=46.361 | | E(HARM)=0.000 E(CDIH)=3.511 E(NCS )=0.000 E(NOE )=7.352 | | 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 1650 steps ----------------------------- | E(kin)+E(total)=-2106.249 E(kin)=7360.587 temperature=500.475 | | Etotal =-9466.836 grad(E)=34.951 E(BOND)=2293.676 E(ANGL)=2003.306 | | E(DIHE)=1528.625 E(IMPR)=168.199 E(VDW )=529.545 E(ELEC)=-16051.889 | | E(HARM)=0.000 E(CDIH)=13.513 E(NCS )=0.000 E(NOE )=48.190 | | 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 1650 steps ----------------------- | E(kin)+E(total)=544.388 E(kin)=52.589 temperature=3.576 | | Etotal =539.228 grad(E)=0.643 E(BOND)=90.046 E(ANGL)=53.183 | | E(DIHE)=83.541 E(IMPR)=11.381 E(VDW )=120.287 E(ELEC)=321.002 | | E(HARM)=0.000 E(CDIH)=4.118 E(NCS )=0.000 E(NOE )=7.766 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 580720 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580618 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580542 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580323 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-2462.124 E(kin)=7416.667 temperature=504.288 | | Etotal =-9878.791 grad(E)=34.167 E(BOND)=2128.489 E(ANGL)=2006.186 | | E(DIHE)=1458.204 E(IMPR)=179.067 E(VDW )=386.013 E(ELEC)=-16091.894 | | E(HARM)=0.000 E(CDIH)=14.177 E(NCS )=0.000 E(NOE )=40.966 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2444.028 E(kin)=7356.408 temperature=500.191 | | Etotal =-9800.436 grad(E)=34.529 E(BOND)=2231.403 E(ANGL)=2015.672 | | E(DIHE)=1475.222 E(IMPR)=172.374 E(VDW )=355.163 E(ELEC)=-16111.091 | | E(HARM)=0.000 E(CDIH)=11.515 E(NCS )=0.000 E(NOE )=49.308 | | 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)=12.935 E(kin)=32.875 temperature=2.235 | | Etotal =35.490 grad(E)=0.226 E(BOND)=37.785 E(ANGL)=25.137 | | E(DIHE)=15.037 E(IMPR)=5.278 E(VDW )=18.016 E(ELEC)=50.454 | | E(HARM)=0.000 E(CDIH)=4.990 E(NCS )=0.000 E(NOE )=4.464 | | 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 1700 steps ----------------------------- | E(kin)+E(total)=-2116.184 E(kin)=7360.464 temperature=500.467 | | Etotal =-9476.648 grad(E)=34.938 E(BOND)=2291.844 E(ANGL)=2003.670 | | E(DIHE)=1527.054 E(IMPR)=168.322 E(VDW )=524.416 E(ELEC)=-16053.630 | | E(HARM)=0.000 E(CDIH)=13.454 E(NCS )=0.000 E(NOE )=48.223 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1700 steps ----------------------- | E(kin)+E(total)=539.355 E(kin)=52.120 temperature=3.544 | | Etotal =534.256 grad(E)=0.639 E(BOND)=89.569 E(ANGL)=52.614 | | E(DIHE)=82.837 E(IMPR)=11.271 E(VDW )=122.151 E(ELEC)=316.523 | | E(HARM)=0.000 E(CDIH)=4.160 E(NCS )=0.000 E(NOE )=7.692 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 580232 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580136 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579823 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579634 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579264 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-2352.169 E(kin)=7307.858 temperature=496.890 | | Etotal =-9660.027 grad(E)=34.434 E(BOND)=2183.901 E(ANGL)=1999.211 | | E(DIHE)=1477.959 E(IMPR)=164.168 E(VDW )=289.788 E(ELEC)=-15843.469 | | E(HARM)=0.000 E(CDIH)=17.537 E(NCS )=0.000 E(NOE )=50.877 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2418.765 E(kin)=7336.981 temperature=498.870 | | Etotal =-9755.746 grad(E)=34.575 E(BOND)=2231.651 E(ANGL)=2023.592 | | E(DIHE)=1474.342 E(IMPR)=168.464 E(VDW )=416.297 E(ELEC)=-16123.501 | | E(HARM)=0.000 E(CDIH)=11.980 E(NCS )=0.000 E(NOE )=41.429 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.135 E(kin)=31.521 temperature=2.143 | | Etotal =48.225 grad(E)=0.212 E(BOND)=34.904 E(ANGL)=18.006 | | E(DIHE)=13.735 E(IMPR)=6.834 E(VDW )=62.347 E(ELEC)=95.059 | | E(HARM)=0.000 E(CDIH)=3.938 E(NCS )=0.000 E(NOE )=10.507 | | 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 1750 steps ----------------------------- | E(kin)+E(total)=-2124.829 E(kin)=7359.793 temperature=500.421 | | Etotal =-9484.622 grad(E)=34.928 E(BOND)=2290.124 E(ANGL)=2004.239 | | E(DIHE)=1525.548 E(IMPR)=168.326 E(VDW )=521.327 E(ELEC)=-16055.627 | | E(HARM)=0.000 E(CDIH)=13.412 E(NCS )=0.000 E(NOE )=48.029 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1750 steps ----------------------- | E(kin)+E(total)=534.003 E(kin)=51.794 temperature=3.522 | | Etotal =528.680 grad(E)=0.634 E(BOND)=89.043 E(ANGL)=52.052 | | E(DIHE)=82.149 E(IMPR)=11.169 E(VDW )=122.189 E(ELEC)=312.599 | | E(HARM)=0.000 E(CDIH)=4.161 E(NCS )=0.000 E(NOE )=7.868 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 578937 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578602 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578580 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578229 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-2239.761 E(kin)=7342.649 temperature=499.255 | | Etotal =-9582.410 grad(E)=34.829 E(BOND)=2210.920 E(ANGL)=1986.478 | | E(DIHE)=1448.339 E(IMPR)=155.686 E(VDW )=341.102 E(ELEC)=-15800.824 | | E(HARM)=0.000 E(CDIH)=10.985 E(NCS )=0.000 E(NOE )=64.904 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2275.946 E(kin)=7341.549 temperature=499.181 | | Etotal =-9617.495 grad(E)=34.808 E(BOND)=2243.025 E(ANGL)=1998.627 | | E(DIHE)=1465.278 E(IMPR)=162.836 E(VDW )=341.198 E(ELEC)=-15896.589 | | E(HARM)=0.000 E(CDIH)=13.425 E(NCS )=0.000 E(NOE )=54.705 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.139 E(kin)=39.749 temperature=2.703 | | Etotal =43.977 grad(E)=0.191 E(BOND)=41.557 E(ANGL)=32.583 | | E(DIHE)=8.515 E(IMPR)=3.610 E(VDW )=32.081 E(ELEC)=41.030 | | E(HARM)=0.000 E(CDIH)=3.628 E(NCS )=0.000 E(NOE )=6.946 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1800 steps ----------------------------- | E(kin)+E(total)=-2129.026 E(kin)=7359.286 temperature=500.387 | | Etotal =-9488.313 grad(E)=34.925 E(BOND)=2288.816 E(ANGL)=2004.083 | | E(DIHE)=1523.874 E(IMPR)=168.174 E(VDW )=516.323 E(ELEC)=-16051.209 | | E(HARM)=0.000 E(CDIH)=13.412 E(NCS )=0.000 E(NOE )=48.214 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1800 steps ----------------------- | E(kin)+E(total)=527.143 E(kin)=51.585 temperature=3.507 | | Etotal =521.794 grad(E)=0.626 E(BOND)=88.410 E(ANGL)=51.619 | | E(DIHE)=81.615 E(IMPR)=11.066 E(VDW )=124.178 E(ELEC)=309.408 | | E(HARM)=0.000 E(CDIH)=4.147 E(NCS )=0.000 E(NOE )=7.920 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 578029 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577793 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577611 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577288 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577143 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-2362.868 E(kin)=7454.433 temperature=506.856 | | Etotal =-9817.301 grad(E)=34.504 E(BOND)=2166.463 E(ANGL)=1968.672 | | E(DIHE)=1480.902 E(IMPR)=167.589 E(VDW )=264.939 E(ELEC)=-15926.415 | | E(HARM)=0.000 E(CDIH)=16.299 E(NCS )=0.000 E(NOE )=44.250 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2268.057 E(kin)=7371.629 temperature=501.226 | | Etotal =-9639.686 grad(E)=34.832 E(BOND)=2240.945 E(ANGL)=2013.667 | | E(DIHE)=1458.292 E(IMPR)=161.926 E(VDW )=293.366 E(ELEC)=-15865.514 | | E(HARM)=0.000 E(CDIH)=14.642 E(NCS )=0.000 E(NOE )=42.990 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.011 E(kin)=32.269 temperature=2.194 | | Etotal =59.674 grad(E)=0.148 E(BOND)=43.126 E(ANGL)=25.086 | | E(DIHE)=7.751 E(IMPR)=4.629 E(VDW )=38.898 E(ELEC)=76.920 | | E(HARM)=0.000 E(CDIH)=4.125 E(NCS )=0.000 E(NOE )=7.819 | | 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 1850 steps ----------------------------- | E(kin)+E(total)=-2132.784 E(kin)=7359.620 temperature=500.409 | | Etotal =-9492.404 grad(E)=34.922 E(BOND)=2287.522 E(ANGL)=2004.342 | | E(DIHE)=1522.101 E(IMPR)=168.005 E(VDW )=510.298 E(ELEC)=-16046.190 | | E(HARM)=0.000 E(CDIH)=13.445 E(NCS )=0.000 E(NOE )=48.073 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1850 steps ----------------------- | E(kin)+E(total)=520.495 E(kin)=51.198 temperature=3.481 | | Etotal =515.373 grad(E)=0.618 E(BOND)=87.838 E(ANGL)=51.107 | | E(DIHE)=81.214 E(IMPR)=10.989 E(VDW )=127.873 E(ELEC)=306.941 | | E(HARM)=0.000 E(CDIH)=4.151 E(NCS )=0.000 E(NOE )=7.963 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 576891 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576707 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576608 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576486 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-2248.366 E(kin)=7418.271 temperature=504.397 | | Etotal =-9666.637 grad(E)=34.293 E(BOND)=2135.286 E(ANGL)=2036.423 | | E(DIHE)=1469.396 E(IMPR)=148.016 E(VDW )=387.867 E(ELEC)=-15895.378 | | E(HARM)=0.000 E(CDIH)=6.336 E(NCS )=0.000 E(NOE )=45.418 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2327.754 E(kin)=7337.226 temperature=498.887 | | Etotal =-9664.980 grad(E)=34.717 E(BOND)=2232.147 E(ANGL)=1996.426 | | E(DIHE)=1472.275 E(IMPR)=162.920 E(VDW )=343.157 E(ELEC)=-15934.379 | | E(HARM)=0.000 E(CDIH)=13.998 E(NCS )=0.000 E(NOE )=48.476 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=50.726 E(kin)=47.590 temperature=3.236 | | Etotal =68.530 grad(E)=0.204 E(BOND)=39.221 E(ANGL)=32.849 | | E(DIHE)=8.335 E(IMPR)=6.880 E(VDW )=55.157 E(ELEC)=38.714 | | E(HARM)=0.000 E(CDIH)=3.783 E(NCS )=0.000 E(NOE )=5.819 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1900 steps ----------------------------- | E(kin)+E(total)=-2137.915 E(kin)=7359.031 temperature=500.369 | | Etotal =-9496.945 grad(E)=34.917 E(BOND)=2286.065 E(ANGL)=2004.134 | | E(DIHE)=1520.790 E(IMPR)=167.871 E(VDW )=505.899 E(ELEC)=-16043.248 | | E(HARM)=0.000 E(CDIH)=13.460 E(NCS )=0.000 E(NOE )=48.083 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1900 steps ----------------------- | E(kin)+E(total)=514.614 E(kin)=51.231 temperature=3.483 | | Etotal =509.418 grad(E)=0.612 E(BOND)=87.359 E(ANGL)=50.726 | | E(DIHE)=80.546 E(IMPR)=10.931 E(VDW )=129.295 E(ELEC)=303.469 | | E(HARM)=0.000 E(CDIH)=4.143 E(NCS )=0.000 E(NOE )=7.914 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 576175 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575952 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575835 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575568 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575485 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-2359.630 E(kin)=7398.981 temperature=503.086 | | Etotal =-9758.611 grad(E)=34.969 E(BOND)=2194.651 E(ANGL)=2010.651 | | E(DIHE)=1458.733 E(IMPR)=158.345 E(VDW )=324.122 E(ELEC)=-15966.844 | | E(HARM)=0.000 E(CDIH)=12.289 E(NCS )=0.000 E(NOE )=49.442 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2304.326 E(kin)=7369.719 temperature=501.096 | | Etotal =-9674.045 grad(E)=34.782 E(BOND)=2244.319 E(ANGL)=1985.742 | | E(DIHE)=1461.277 E(IMPR)=161.594 E(VDW )=332.753 E(ELEC)=-15919.934 | | E(HARM)=0.000 E(CDIH)=11.495 E(NCS )=0.000 E(NOE )=48.709 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.656 E(kin)=36.016 temperature=2.449 | | Etotal =52.988 grad(E)=0.301 E(BOND)=32.225 E(ANGL)=25.330 | | E(DIHE)=5.647 E(IMPR)=6.474 E(VDW )=33.077 E(ELEC)=36.648 | | E(HARM)=0.000 E(CDIH)=4.332 E(NCS )=0.000 E(NOE )=3.037 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1950 steps ----------------------------- | E(kin)+E(total)=-2142.182 E(kin)=7359.305 temperature=500.388 | | Etotal =-9501.486 grad(E)=34.913 E(BOND)=2284.994 E(ANGL)=2003.662 | | E(DIHE)=1519.264 E(IMPR)=167.710 E(VDW )=501.459 E(ELEC)=-16040.086 | | E(HARM)=0.000 E(CDIH)=13.410 E(NCS )=0.000 E(NOE )=48.099 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1950 steps ----------------------- | E(kin)+E(total)=508.688 E(kin)=50.926 temperature=3.463 | | Etotal =503.694 grad(E)=0.606 E(BOND)=86.638 E(ANGL)=50.320 | | E(DIHE)=80.066 E(IMPR)=10.885 E(VDW )=130.635 E(ELEC)=300.244 | | E(HARM)=0.000 E(CDIH)=4.159 E(NCS )=0.000 E(NOE )=7.828 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 575375 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574959 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574635 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574441 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-2352.726 E(kin)=7370.126 temperature=501.124 | | Etotal =-9722.852 grad(E)=34.998 E(BOND)=2225.284 E(ANGL)=2045.227 | | E(DIHE)=1464.039 E(IMPR)=165.626 E(VDW )=387.403 E(ELEC)=-16060.313 | | E(HARM)=0.000 E(CDIH)=13.008 E(NCS )=0.000 E(NOE )=36.875 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2405.626 E(kin)=7351.941 temperature=499.887 | | Etotal =-9757.567 grad(E)=34.679 E(BOND)=2237.289 E(ANGL)=2009.763 | | E(DIHE)=1464.046 E(IMPR)=166.544 E(VDW )=341.201 E(ELEC)=-16034.493 | | E(HARM)=0.000 E(CDIH)=13.341 E(NCS )=0.000 E(NOE )=44.742 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.306 E(kin)=36.676 temperature=2.494 | | Etotal =49.128 grad(E)=0.198 E(BOND)=46.621 E(ANGL)=32.873 | | E(DIHE)=11.296 E(IMPR)=5.004 E(VDW )=40.394 E(ELEC)=45.700 | | E(HARM)=0.000 E(CDIH)=4.152 E(NCS )=0.000 E(NOE )=3.716 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 2000 steps ----------------------------- | E(kin)+E(total)=-2148.768 E(kin)=7359.121 temperature=500.375 | | Etotal =-9507.888 grad(E)=34.907 E(BOND)=2283.802 E(ANGL)=2003.815 | | E(DIHE)=1517.884 E(IMPR)=167.681 E(VDW )=497.453 E(ELEC)=-16039.946 | | E(HARM)=0.000 E(CDIH)=13.408 E(NCS )=0.000 E(NOE )=48.016 | | 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 2000 steps ----------------------- | E(kin)+E(total)=504.000 E(kin)=50.632 temperature=3.443 | | Etotal =499.023 grad(E)=0.600 E(BOND)=86.187 E(ANGL)=49.967 | | E(DIHE)=79.547 E(IMPR)=10.778 E(VDW )=131.551 E(ELEC)=296.556 | | E(HARM)=0.000 E(CDIH)=4.159 E(NCS )=0.000 E(NOE )=7.769 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -13.19457 -17.50676 -15.58669 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: 4934 atoms have been selected out of 4934 SELRPN: 4934 atoms have been selected out of 4934 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4934 SELRPN: 0 atoms have been selected out of 4934 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 4934 SELRPN: 779 atoms have been selected out of 4934 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 4934 SELRPN: 779 atoms have been selected out of 4934 SELRPN: 779 atoms have been selected out of 4934 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4934 atoms have been selected out of 4934 SELRPN: 4934 atoms have been selected out of 4934 SELRPN: 4934 atoms have been selected out of 4934 SELRPN: 4934 atoms have been selected out of 4934 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 4934 SELRPN: 11 atoms have been selected out of 4934 SELRPN: 11 atoms have been selected out of 4934 SELRPN: 11 atoms have been selected out of 4934 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 4934 SELRPN: 9 atoms have been selected out of 4934 SELRPN: 9 atoms have been selected out of 4934 SELRPN: 9 atoms have been selected out of 4934 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 4934 SELRPN: 6 atoms have been selected out of 4934 SELRPN: 6 atoms have been selected out of 4934 SELRPN: 6 atoms have been selected out of 4934 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 4934 SELRPN: 6 atoms have been selected out of 4934 SELRPN: 6 atoms have been selected out of 4934 SELRPN: 6 atoms have been selected out of 4934 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4934 SELRPN: 101 atoms have been selected out of 4934 SELRPN: 101 atoms have been selected out of 4934 SELRPN: 96 atoms have been selected out of 4934 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4934 SELRPN: 101 atoms have been selected out of 4934 SELRPN: 101 atoms have been selected out of 4934 SELRPN: 101 atoms have been selected out of 4934 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4934 SELRPN: 101 atoms have been selected out of 4934 SELRPN: 101 atoms have been selected out of 4934 SELRPN: 101 atoms have been selected out of 4934 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4934 SELRPN: 101 atoms have been selected out of 4934 SELRPN: 101 atoms have been selected out of 4934 SELRPN: 101 atoms have been selected out of 4934 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4934 SELRPN: 101 atoms have been selected out of 4934 SELRPN: 101 atoms have been selected out of 4934 SELRPN: 101 atoms have been selected out of 4934 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4934 atoms have been selected out of 4934 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4934 atoms have been selected out of 4934 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4934 atoms have been selected out of 4934 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= 14802 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -13.19457 -17.50676 -15.58669 velocity [A/ps] : -0.02489 0.03405 -0.04226 ang. mom. [amu A/ps] : 4592.96355-290781.26659 17707.15164 kin. ener. [Kcal/mol] : 1.05088 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -13.19457 -17.50676 -15.58669 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 12343 exclusions, 4145 interactions(1-4) and 8198 GB exclusions NBONDS: found 574139 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)=-1289.710 E(kin)=7375.285 temperature=501.474 | | Etotal =-8664.995 grad(E)=34.564 E(BOND)=2185.979 E(ANGL)=2100.113 | | E(DIHE)=2440.065 E(IMPR)=231.876 E(VDW )=387.403 E(ELEC)=-16060.313 | | E(HARM)=0.000 E(CDIH)=13.008 E(NCS )=0.000 E(NOE )=36.875 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 573720 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573642 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573127 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572939 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1373.954 E(kin)=7329.570 temperature=498.366 | | Etotal =-8703.524 grad(E)=35.211 E(BOND)=2289.616 E(ANGL)=2048.564 | | E(DIHE)=2292.454 E(IMPR)=185.254 E(VDW )=394.900 E(ELEC)=-15989.796 | | E(HARM)=0.000 E(CDIH)=19.931 E(NCS )=0.000 E(NOE )=55.553 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1342.275 E(kin)=7364.491 temperature=500.741 | | Etotal =-8706.766 grad(E)=35.321 E(BOND)=2305.576 E(ANGL)=2050.946 | | E(DIHE)=2344.592 E(IMPR)=197.721 E(VDW )=339.802 E(ELEC)=-16003.603 | | E(HARM)=0.000 E(CDIH)=15.468 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.507 E(kin)=48.308 temperature=3.285 | | Etotal =63.443 grad(E)=0.362 E(BOND)=41.588 E(ANGL)=33.721 | | E(DIHE)=41.830 E(IMPR)=12.880 E(VDW )=33.449 E(ELEC)=33.763 | | E(HARM)=0.000 E(CDIH)=3.360 E(NCS )=0.000 E(NOE )=5.262 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 572644 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572411 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572286 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571998 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1385.446 E(kin)=7389.359 temperature=502.431 | | Etotal =-8774.804 grad(E)=35.189 E(BOND)=2267.032 E(ANGL)=1955.959 | | E(DIHE)=2311.945 E(IMPR)=189.240 E(VDW )=368.372 E(ELEC)=-15925.830 | | E(HARM)=0.000 E(CDIH)=15.588 E(NCS )=0.000 E(NOE )=42.891 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1409.607 E(kin)=7356.787 temperature=500.217 | | Etotal =-8766.395 grad(E)=35.312 E(BOND)=2306.347 E(ANGL)=1980.581 | | E(DIHE)=2298.579 E(IMPR)=191.689 E(VDW )=386.394 E(ELEC)=-15993.663 | | E(HARM)=0.000 E(CDIH)=11.619 E(NCS )=0.000 E(NOE )=52.060 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.669 E(kin)=54.762 temperature=3.724 | | Etotal =56.292 grad(E)=0.212 E(BOND)=34.971 E(ANGL)=37.133 | | E(DIHE)=9.292 E(IMPR)=7.248 E(VDW )=12.800 E(ELEC)=35.388 | | E(HARM)=0.000 E(CDIH)=2.566 E(NCS )=0.000 E(NOE )=5.166 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-1375.941 E(kin)=7360.639 temperature=500.479 | | Etotal =-8736.580 grad(E)=35.316 E(BOND)=2305.962 E(ANGL)=2015.764 | | E(DIHE)=2321.585 E(IMPR)=194.705 E(VDW )=363.098 E(ELEC)=-15998.633 | | E(HARM)=0.000 E(CDIH)=13.543 E(NCS )=0.000 E(NOE )=47.396 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=52.270 E(kin)=51.779 temperature=3.521 | | Etotal =66.976 grad(E)=0.297 E(BOND)=38.424 E(ANGL)=49.958 | | E(DIHE)=38.044 E(IMPR)=10.877 E(VDW )=34.410 E(ELEC)=34.940 | | E(HARM)=0.000 E(CDIH)=3.555 E(NCS )=0.000 E(NOE )=6.996 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 571775 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571551 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571210 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571203 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571104 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1298.926 E(kin)=7373.862 temperature=501.378 | | Etotal =-8672.788 grad(E)=35.171 E(BOND)=2285.520 E(ANGL)=2028.116 | | E(DIHE)=2331.350 E(IMPR)=198.993 E(VDW )=424.552 E(ELEC)=-16003.247 | | E(HARM)=0.000 E(CDIH)=11.778 E(NCS )=0.000 E(NOE )=50.149 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1403.833 E(kin)=7342.197 temperature=499.225 | | Etotal =-8746.031 grad(E)=35.254 E(BOND)=2296.647 E(ANGL)=2009.818 | | E(DIHE)=2311.404 E(IMPR)=202.632 E(VDW )=377.264 E(ELEC)=-16007.126 | | E(HARM)=0.000 E(CDIH)=13.359 E(NCS )=0.000 E(NOE )=49.972 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.360 E(kin)=49.605 temperature=3.373 | | Etotal =73.230 grad(E)=0.224 E(BOND)=39.372 E(ANGL)=45.173 | | E(DIHE)=11.926 E(IMPR)=6.994 E(VDW )=19.411 E(ELEC)=31.738 | | E(HARM)=0.000 E(CDIH)=3.312 E(NCS )=0.000 E(NOE )=5.446 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-1385.239 E(kin)=7354.492 temperature=500.061 | | Etotal =-8739.730 grad(E)=35.296 E(BOND)=2302.857 E(ANGL)=2013.782 | | E(DIHE)=2318.191 E(IMPR)=197.347 E(VDW )=367.820 E(ELEC)=-16001.464 | | E(HARM)=0.000 E(CDIH)=13.482 E(NCS )=0.000 E(NOE )=48.254 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=51.770 E(kin)=51.800 temperature=3.522 | | Etotal =69.267 grad(E)=0.276 E(BOND)=38.990 E(ANGL)=48.497 | | E(DIHE)=32.177 E(IMPR)=10.447 E(VDW )=30.977 E(ELEC)=34.142 | | E(HARM)=0.000 E(CDIH)=3.477 E(NCS )=0.000 E(NOE )=6.632 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 570641 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570553 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570106 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570109 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1287.244 E(kin)=7336.588 temperature=498.843 | | Etotal =-8623.832 grad(E)=35.555 E(BOND)=2289.693 E(ANGL)=2011.307 | | E(DIHE)=2284.527 E(IMPR)=203.686 E(VDW )=452.643 E(ELEC)=-15950.672 | | E(HARM)=0.000 E(CDIH)=12.152 E(NCS )=0.000 E(NOE )=72.831 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1311.011 E(kin)=7352.655 temperature=499.936 | | Etotal =-8663.665 grad(E)=35.336 E(BOND)=2311.785 E(ANGL)=2063.484 | | E(DIHE)=2313.673 E(IMPR)=196.641 E(VDW )=388.027 E(ELEC)=-16005.194 | | E(HARM)=0.000 E(CDIH)=14.384 E(NCS )=0.000 E(NOE )=53.534 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.489 E(kin)=49.292 temperature=3.352 | | Etotal =51.554 grad(E)=0.239 E(BOND)=35.460 E(ANGL)=36.552 | | E(DIHE)=14.065 E(IMPR)=6.395 E(VDW )=24.266 E(ELEC)=52.215 | | E(HARM)=0.000 E(CDIH)=4.143 E(NCS )=0.000 E(NOE )=10.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1366.682 E(kin)=7354.033 temperature=500.029 | | Etotal =-8720.714 grad(E)=35.306 E(BOND)=2305.089 E(ANGL)=2026.207 | | E(DIHE)=2317.062 E(IMPR)=197.171 E(VDW )=372.872 E(ELEC)=-16002.396 | | E(HARM)=0.000 E(CDIH)=13.708 E(NCS )=0.000 E(NOE )=49.574 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=56.508 E(kin)=51.190 temperature=3.481 | | Etotal =73.128 grad(E)=0.268 E(BOND)=38.334 E(ANGL)=50.608 | | E(DIHE)=28.806 E(IMPR)=9.601 E(VDW )=30.716 E(ELEC)=39.478 | | E(HARM)=0.000 E(CDIH)=3.676 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -13.19457 -17.50676 -15.58669 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 4934 SELRPN: 779 atoms have been selected out of 4934 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 4934 SELRPN: 779 atoms have been selected out of 4934 SELRPN: 779 atoms have been selected out of 4934 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4934 atoms have been selected out of 4934 SELRPN: 4934 atoms have been selected out of 4934 SELRPN: 4934 atoms have been selected out of 4934 SELRPN: 4934 atoms have been selected out of 4934 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 4934 SELRPN: 11 atoms have been selected out of 4934 SELRPN: 11 atoms have been selected out of 4934 SELRPN: 11 atoms have been selected out of 4934 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 4934 SELRPN: 9 atoms have been selected out of 4934 SELRPN: 9 atoms have been selected out of 4934 SELRPN: 9 atoms have been selected out of 4934 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 4934 SELRPN: 6 atoms have been selected out of 4934 SELRPN: 6 atoms have been selected out of 4934 SELRPN: 6 atoms have been selected out of 4934 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 4934 SELRPN: 6 atoms have been selected out of 4934 SELRPN: 6 atoms have been selected out of 4934 SELRPN: 6 atoms have been selected out of 4934 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4934 SELRPN: 101 atoms have been selected out of 4934 SELRPN: 101 atoms have been selected out of 4934 SELRPN: 96 atoms have been selected out of 4934 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4934 SELRPN: 101 atoms have been selected out of 4934 SELRPN: 101 atoms have been selected out of 4934 SELRPN: 101 atoms have been selected out of 4934 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4934 SELRPN: 101 atoms have been selected out of 4934 SELRPN: 101 atoms have been selected out of 4934 SELRPN: 101 atoms have been selected out of 4934 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4934 SELRPN: 101 atoms have been selected out of 4934 SELRPN: 101 atoms have been selected out of 4934 SELRPN: 101 atoms have been selected out of 4934 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4934 SELRPN: 101 atoms have been selected out of 4934 SELRPN: 101 atoms have been selected out of 4934 SELRPN: 101 atoms have been selected out of 4934 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4934 atoms have been selected out of 4934 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4934 atoms have been selected out of 4934 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4934 atoms have been selected out of 4934 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= 14802 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -13.19457 -17.50676 -15.58669 velocity [A/ps] : 0.03705 -0.00871 -0.02877 ang. mom. [amu A/ps] :-199330.33929 178334.13674 -66730.17663 kin. ener. [Kcal/mol] : 0.67095 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -13.19457 -17.50676 -15.58669 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)=-1624.832 E(kin)=6904.241 temperature=469.446 | | Etotal =-8529.073 grad(E)=35.117 E(BOND)=2249.114 E(ANGL)=2065.171 | | E(DIHE)=2284.527 E(IMPR)=285.160 E(VDW )=452.643 E(ELEC)=-15950.672 | | E(HARM)=0.000 E(CDIH)=12.152 E(NCS )=0.000 E(NOE )=72.831 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 569808 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569695 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569480 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569329 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1937.663 E(kin)=7041.801 temperature=478.800 | | Etotal =-8979.465 grad(E)=34.665 E(BOND)=2281.278 E(ANGL)=1941.925 | | E(DIHE)=2307.480 E(IMPR)=226.136 E(VDW )=345.878 E(ELEC)=-16137.170 | | E(HARM)=0.000 E(CDIH)=8.263 E(NCS )=0.000 E(NOE )=46.746 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1776.499 E(kin)=7027.550 temperature=477.831 | | Etotal =-8804.049 grad(E)=34.961 E(BOND)=2261.553 E(ANGL)=2025.069 | | E(DIHE)=2294.605 E(IMPR)=236.526 E(VDW )=337.970 E(ELEC)=-16022.396 | | E(HARM)=0.000 E(CDIH)=12.993 E(NCS )=0.000 E(NOE )=49.630 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=110.749 E(kin)=34.341 temperature=2.335 | | Etotal =112.946 grad(E)=0.223 E(BOND)=53.138 E(ANGL)=33.164 | | E(DIHE)=9.991 E(IMPR)=19.636 E(VDW )=43.703 E(ELEC)=45.819 | | E(HARM)=0.000 E(CDIH)=3.292 E(NCS )=0.000 E(NOE )=8.974 | | 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 569287 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569470 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569664 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569832 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2048.732 E(kin)=6957.816 temperature=473.089 | | Etotal =-9006.547 grad(E)=34.473 E(BOND)=2259.836 E(ANGL)=1959.122 | | E(DIHE)=2299.708 E(IMPR)=231.017 E(VDW )=408.482 E(ELEC)=-16228.941 | | E(HARM)=0.000 E(CDIH)=15.213 E(NCS )=0.000 E(NOE )=49.016 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-1998.319 E(kin)=6996.884 temperature=475.745 | | Etotal =-8995.203 grad(E)=34.702 E(BOND)=2237.084 E(ANGL)=1962.554 | | E(DIHE)=2305.062 E(IMPR)=233.790 E(VDW )=398.524 E(ELEC)=-16195.824 | | E(HARM)=0.000 E(CDIH)=12.481 E(NCS )=0.000 E(NOE )=51.126 | | 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)=26.910 E(kin)=36.943 temperature=2.512 | | Etotal =42.223 grad(E)=0.241 E(BOND)=36.464 E(ANGL)=25.654 | | E(DIHE)=8.056 E(IMPR)=6.524 E(VDW )=33.309 E(ELEC)=56.380 | | E(HARM)=0.000 E(CDIH)=4.895 E(NCS )=0.000 E(NOE )=6.126 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1887.409 E(kin)=7012.217 temperature=476.788 | | Etotal =-8899.626 grad(E)=34.832 E(BOND)=2249.319 E(ANGL)=1993.812 | | E(DIHE)=2299.834 E(IMPR)=235.158 E(VDW )=368.247 E(ELEC)=-16109.110 | | E(HARM)=0.000 E(CDIH)=12.737 E(NCS )=0.000 E(NOE )=50.378 | | 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 100 steps ----------------------- | E(kin)+E(total)=137.098 E(kin)=38.822 temperature=2.640 | | Etotal =128.081 grad(E)=0.266 E(BOND)=47.184 E(ANGL)=43.082 | | E(DIHE)=10.474 E(IMPR)=14.695 E(VDW )=49.258 E(ELEC)=100.789 | | E(HARM)=0.000 E(CDIH)=4.179 E(NCS )=0.000 E(NOE )=7.719 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 570214 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570423 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570738 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570869 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570978 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1980.438 E(kin)=6966.065 temperature=473.650 | | Etotal =-8946.503 grad(E)=34.515 E(BOND)=2225.280 E(ANGL)=2037.839 | | E(DIHE)=2274.591 E(IMPR)=224.275 E(VDW )=461.037 E(ELEC)=-16234.575 | | E(HARM)=0.000 E(CDIH)=9.573 E(NCS )=0.000 E(NOE )=55.477 | | 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)=-2049.202 E(kin)=6977.645 temperature=474.437 | | Etotal =-9026.848 grad(E)=34.601 E(BOND)=2223.963 E(ANGL)=1935.337 | | E(DIHE)=2282.498 E(IMPR)=224.816 E(VDW )=413.584 E(ELEC)=-16177.378 | | E(HARM)=0.000 E(CDIH)=15.594 E(NCS )=0.000 E(NOE )=54.738 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.995 E(kin)=49.303 temperature=3.352 | | Etotal =61.340 grad(E)=0.244 E(BOND)=32.712 E(ANGL)=41.924 | | E(DIHE)=14.799 E(IMPR)=5.229 E(VDW )=20.092 E(ELEC)=33.557 | | E(HARM)=0.000 E(CDIH)=5.121 E(NCS )=0.000 E(NOE )=8.381 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-1941.340 E(kin)=7000.693 temperature=476.004 | | Etotal =-8942.033 grad(E)=34.755 E(BOND)=2240.867 E(ANGL)=1974.320 | | E(DIHE)=2294.055 E(IMPR)=231.711 E(VDW )=383.360 E(ELEC)=-16131.866 | | E(HARM)=0.000 E(CDIH)=13.689 E(NCS )=0.000 E(NOE )=51.831 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=136.707 E(kin)=45.614 temperature=3.101 | | Etotal =125.648 grad(E)=0.281 E(BOND)=44.540 E(ANGL)=50.824 | | E(DIHE)=14.592 E(IMPR)=13.298 E(VDW )=46.999 E(ELEC)=90.461 | | E(HARM)=0.000 E(CDIH)=4.711 E(NCS )=0.000 E(NOE )=8.207 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 571140 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571254 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571605 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571887 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2115.072 E(kin)=6991.901 temperature=475.407 | | Etotal =-9106.973 grad(E)=35.041 E(BOND)=2246.047 E(ANGL)=2025.374 | | E(DIHE)=2291.840 E(IMPR)=240.273 E(VDW )=538.732 E(ELEC)=-16514.404 | | E(HARM)=0.000 E(CDIH)=15.985 E(NCS )=0.000 E(NOE )=49.180 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2017.379 E(kin)=7005.198 temperature=476.311 | | Etotal =-9022.577 grad(E)=34.696 E(BOND)=2246.740 E(ANGL)=1984.545 | | E(DIHE)=2292.038 E(IMPR)=241.245 E(VDW )=524.156 E(ELEC)=-16373.012 | | E(HARM)=0.000 E(CDIH)=14.560 E(NCS )=0.000 E(NOE )=47.150 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.163 E(kin)=44.639 temperature=3.035 | | Etotal =65.940 grad(E)=0.267 E(BOND)=29.833 E(ANGL)=31.660 | | E(DIHE)=8.114 E(IMPR)=4.703 E(VDW )=19.233 E(ELEC)=58.890 | | E(HARM)=0.000 E(CDIH)=4.921 E(NCS )=0.000 E(NOE )=7.260 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-1960.350 E(kin)=7001.819 temperature=476.081 | | Etotal =-8962.169 grad(E)=34.740 E(BOND)=2242.335 E(ANGL)=1976.876 | | E(DIHE)=2293.551 E(IMPR)=234.094 E(VDW )=418.559 E(ELEC)=-16192.153 | | E(HARM)=0.000 E(CDIH)=13.907 E(NCS )=0.000 E(NOE )=50.661 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=124.597 E(kin)=45.414 temperature=3.088 | | Etotal =118.928 grad(E)=0.278 E(BOND)=41.434 E(ANGL)=46.984 | | E(DIHE)=13.301 E(IMPR)=12.458 E(VDW )=73.933 E(ELEC)=133.820 | | E(HARM)=0.000 E(CDIH)=4.780 E(NCS )=0.000 E(NOE )=8.234 | | E(COUP)=0.000 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] : -13.19457 -17.50676 -15.58669 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 4934 SELRPN: 779 atoms have been selected out of 4934 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 4934 SELRPN: 779 atoms have been selected out of 4934 SELRPN: 779 atoms have been selected out of 4934 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4934 atoms have been selected out of 4934 SELRPN: 4934 atoms have been selected out of 4934 SELRPN: 4934 atoms have been selected out of 4934 SELRPN: 4934 atoms have been selected out of 4934 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 4934 SELRPN: 11 atoms have been selected out of 4934 SELRPN: 11 atoms have been selected out of 4934 SELRPN: 11 atoms have been selected out of 4934 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 4934 SELRPN: 9 atoms have been selected out of 4934 SELRPN: 9 atoms have been selected out of 4934 SELRPN: 9 atoms have been selected out of 4934 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 4934 SELRPN: 6 atoms have been selected out of 4934 SELRPN: 6 atoms have been selected out of 4934 SELRPN: 6 atoms have been selected out of 4934 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 4934 SELRPN: 6 atoms have been selected out of 4934 SELRPN: 6 atoms have been selected out of 4934 SELRPN: 6 atoms have been selected out of 4934 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4934 SELRPN: 101 atoms have been selected out of 4934 SELRPN: 101 atoms have been selected out of 4934 SELRPN: 96 atoms have been selected out of 4934 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4934 SELRPN: 101 atoms have been selected out of 4934 SELRPN: 101 atoms have been selected out of 4934 SELRPN: 101 atoms have been selected out of 4934 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4934 SELRPN: 101 atoms have been selected out of 4934 SELRPN: 101 atoms have been selected out of 4934 SELRPN: 101 atoms have been selected out of 4934 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4934 SELRPN: 101 atoms have been selected out of 4934 SELRPN: 101 atoms have been selected out of 4934 SELRPN: 101 atoms have been selected out of 4934 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4934 SELRPN: 101 atoms have been selected out of 4934 SELRPN: 101 atoms have been selected out of 4934 SELRPN: 101 atoms have been selected out of 4934 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4934 atoms have been selected out of 4934 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4934 atoms have been selected out of 4934 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4934 atoms have been selected out of 4934 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= 14802 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -13.19457 -17.50676 -15.58669 velocity [A/ps] : 0.00610 0.02481 0.06885 ang. mom. [amu A/ps] : 614.46995 97357.25004 196501.71821 kin. ener. [Kcal/mol] : 1.58979 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -13.19457 -17.50676 -15.58669 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)=-2273.629 E(kin)=6718.730 temperature=456.833 | | Etotal =-8992.360 grad(E)=34.701 E(BOND)=2210.227 E(ANGL)=2079.698 | | E(DIHE)=2291.840 E(IMPR)=336.382 E(VDW )=538.732 E(ELEC)=-16514.404 | | E(HARM)=0.000 E(CDIH)=15.985 E(NCS )=0.000 E(NOE )=49.180 | | 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 571806 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571628 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571531 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571807 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2712.065 E(kin)=6638.157 temperature=451.354 | | Etotal =-9350.222 grad(E)=33.964 E(BOND)=2133.178 E(ANGL)=1885.178 | | E(DIHE)=2273.478 E(IMPR)=253.833 E(VDW )=392.748 E(ELEC)=-16357.728 | | E(HARM)=0.000 E(CDIH)=12.244 E(NCS )=0.000 E(NOE )=56.847 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2581.791 E(kin)=6669.786 temperature=453.505 | | Etotal =-9251.577 grad(E)=34.133 E(BOND)=2176.335 E(ANGL)=1919.095 | | E(DIHE)=2277.152 E(IMPR)=276.444 E(VDW )=387.478 E(ELEC)=-16358.588 | | E(HARM)=0.000 E(CDIH)=13.638 E(NCS )=0.000 E(NOE )=56.868 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=144.564 E(kin)=63.465 temperature=4.315 | | Etotal =121.978 grad(E)=0.262 E(BOND)=45.038 E(ANGL)=43.814 | | E(DIHE)=8.511 E(IMPR)=20.083 E(VDW )=62.002 E(ELEC)=41.056 | | E(HARM)=0.000 E(CDIH)=3.710 E(NCS )=0.000 E(NOE )=6.070 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 571909 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572038 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572198 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572561 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2921.915 E(kin)=6683.132 temperature=454.412 | | Etotal =-9605.047 grad(E)=33.492 E(BOND)=2142.728 E(ANGL)=1857.066 | | E(DIHE)=2288.075 E(IMPR)=259.500 E(VDW )=433.581 E(ELEC)=-16642.537 | | E(HARM)=0.000 E(CDIH)=9.984 E(NCS )=0.000 E(NOE )=46.555 | | 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)=-2808.695 E(kin)=6645.806 temperature=451.874 | | Etotal =-9454.501 grad(E)=33.793 E(BOND)=2144.560 E(ANGL)=1869.956 | | E(DIHE)=2283.380 E(IMPR)=249.556 E(VDW )=445.206 E(ELEC)=-16514.130 | | E(HARM)=0.000 E(CDIH)=13.932 E(NCS )=0.000 E(NOE )=53.039 | | 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 50 steps ----------------------- | E(kin)+E(total)=61.845 E(kin)=46.050 temperature=3.131 | | Etotal =79.115 grad(E)=0.220 E(BOND)=38.833 E(ANGL)=35.532 | | E(DIHE)=13.574 E(IMPR)=4.405 E(VDW )=33.470 E(ELEC)=85.138 | | E(HARM)=0.000 E(CDIH)=3.757 E(NCS )=0.000 E(NOE )=4.738 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2695.243 E(kin)=6657.796 temperature=452.690 | | Etotal =-9353.039 grad(E)=33.963 E(BOND)=2160.448 E(ANGL)=1894.526 | | E(DIHE)=2280.266 E(IMPR)=263.000 E(VDW )=416.342 E(ELEC)=-16436.359 | | E(HARM)=0.000 E(CDIH)=13.785 E(NCS )=0.000 E(NOE )=54.954 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=158.849 E(kin)=56.727 temperature=3.857 | | Etotal =144.442 grad(E)=0.296 E(BOND)=44.952 E(ANGL)=46.848 | | E(DIHE)=11.749 E(IMPR)=19.802 E(VDW )=57.579 E(ELEC)=102.544 | | E(HARM)=0.000 E(CDIH)=3.737 E(NCS )=0.000 E(NOE )=5.772 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 572924 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573326 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573593 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573943 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2983.857 E(kin)=6654.521 temperature=452.467 | | Etotal =-9638.378 grad(E)=33.498 E(BOND)=2106.139 E(ANGL)=1858.185 | | E(DIHE)=2263.604 E(IMPR)=247.294 E(VDW )=547.484 E(ELEC)=-16715.645 | | E(HARM)=0.000 E(CDIH)=12.125 E(NCS )=0.000 E(NOE )=42.436 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2968.205 E(kin)=6624.600 temperature=450.432 | | Etotal =-9592.804 grad(E)=33.616 E(BOND)=2124.380 E(ANGL)=1850.679 | | E(DIHE)=2278.913 E(IMPR)=252.197 E(VDW )=506.064 E(ELEC)=-16667.584 | | E(HARM)=0.000 E(CDIH)=10.488 E(NCS )=0.000 E(NOE )=52.059 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.639 E(kin)=30.702 temperature=2.088 | | Etotal =31.837 grad(E)=0.209 E(BOND)=42.108 E(ANGL)=39.388 | | E(DIHE)=11.692 E(IMPR)=14.252 E(VDW )=31.812 E(ELEC)=42.977 | | E(HARM)=0.000 E(CDIH)=3.353 E(NCS )=0.000 E(NOE )=8.901 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2786.230 E(kin)=6646.730 temperature=451.937 | | Etotal =-9432.961 grad(E)=33.847 E(BOND)=2148.425 E(ANGL)=1879.910 | | E(DIHE)=2279.815 E(IMPR)=259.399 E(VDW )=446.249 E(ELEC)=-16513.434 | | E(HARM)=0.000 E(CDIH)=12.686 E(NCS )=0.000 E(NOE )=53.989 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=182.923 E(kin)=52.004 temperature=3.536 | | Etotal =164.383 grad(E)=0.316 E(BOND)=47.193 E(ANGL)=49.067 | | E(DIHE)=11.747 E(IMPR)=18.843 E(VDW )=65.852 E(ELEC)=139.668 | | E(HARM)=0.000 E(CDIH)=3.933 E(NCS )=0.000 E(NOE )=7.105 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 574538 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574850 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575381 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576011 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576593 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3068.206 E(kin)=6589.683 temperature=448.058 | | Etotal =-9657.889 grad(E)=33.790 E(BOND)=2147.017 E(ANGL)=1885.943 | | E(DIHE)=2269.979 E(IMPR)=218.390 E(VDW )=514.998 E(ELEC)=-16758.551 | | E(HARM)=0.000 E(CDIH)=8.284 E(NCS )=0.000 E(NOE )=56.051 | | 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)=-3038.198 E(kin)=6628.313 temperature=450.685 | | Etotal =-9666.511 grad(E)=33.519 E(BOND)=2124.797 E(ANGL)=1865.343 | | E(DIHE)=2271.025 E(IMPR)=236.636 E(VDW )=487.716 E(ELEC)=-16710.498 | | E(HARM)=0.000 E(CDIH)=9.824 E(NCS )=0.000 E(NOE )=48.646 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.760 E(kin)=36.511 temperature=2.483 | | Etotal =42.091 grad(E)=0.306 E(BOND)=25.675 E(ANGL)=34.184 | | E(DIHE)=9.430 E(IMPR)=9.700 E(VDW )=23.232 E(ELEC)=26.377 | | E(HARM)=0.000 E(CDIH)=2.126 E(NCS )=0.000 E(NOE )=4.993 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2849.222 E(kin)=6642.126 temperature=451.624 | | Etotal =-9491.348 grad(E)=33.765 E(BOND)=2142.518 E(ANGL)=1876.268 | | E(DIHE)=2277.617 E(IMPR)=253.708 E(VDW )=456.616 E(ELEC)=-16562.700 | | E(HARM)=0.000 E(CDIH)=11.970 E(NCS )=0.000 E(NOE )=52.653 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=192.784 E(kin)=49.246 temperature=3.348 | | Etotal =175.888 grad(E)=0.344 E(BOND)=44.044 E(ANGL)=46.234 | | E(DIHE)=11.841 E(IMPR)=19.671 E(VDW )=60.907 E(ELEC)=148.612 | | E(HARM)=0.000 E(CDIH)=3.777 E(NCS )=0.000 E(NOE )=7.032 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -13.19457 -17.50676 -15.58669 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 4934 SELRPN: 779 atoms have been selected out of 4934 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 4934 SELRPN: 779 atoms have been selected out of 4934 SELRPN: 779 atoms have been selected out of 4934 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4934 atoms have been selected out of 4934 SELRPN: 4934 atoms have been selected out of 4934 SELRPN: 4934 atoms have been selected out of 4934 SELRPN: 4934 atoms have been selected out of 4934 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 4934 SELRPN: 11 atoms have been selected out of 4934 SELRPN: 11 atoms have been selected out of 4934 SELRPN: 11 atoms have been selected out of 4934 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 4934 SELRPN: 9 atoms have been selected out of 4934 SELRPN: 9 atoms have been selected out of 4934 SELRPN: 9 atoms have been selected out of 4934 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 4934 SELRPN: 6 atoms have been selected out of 4934 SELRPN: 6 atoms have been selected out of 4934 SELRPN: 6 atoms have been selected out of 4934 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 4934 SELRPN: 6 atoms have been selected out of 4934 SELRPN: 6 atoms have been selected out of 4934 SELRPN: 6 atoms have been selected out of 4934 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4934 SELRPN: 101 atoms have been selected out of 4934 SELRPN: 101 atoms have been selected out of 4934 SELRPN: 96 atoms have been selected out of 4934 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4934 SELRPN: 101 atoms have been selected out of 4934 SELRPN: 101 atoms have been selected out of 4934 SELRPN: 101 atoms have been selected out of 4934 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4934 SELRPN: 101 atoms have been selected out of 4934 SELRPN: 101 atoms have been selected out of 4934 SELRPN: 101 atoms have been selected out of 4934 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4934 SELRPN: 101 atoms have been selected out of 4934 SELRPN: 101 atoms have been selected out of 4934 SELRPN: 101 atoms have been selected out of 4934 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4934 SELRPN: 101 atoms have been selected out of 4934 SELRPN: 101 atoms have been selected out of 4934 SELRPN: 101 atoms have been selected out of 4934 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4934 atoms have been selected out of 4934 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4934 atoms have been selected out of 4934 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4934 atoms have been selected out of 4934 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= 14802 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -13.19457 -17.50676 -15.58669 velocity [A/ps] : 0.05455 -0.02218 -0.01410 ang. mom. [amu A/ps] : -55337.30041-125207.70508 -23148.16628 kin. ener. [Kcal/mol] : 1.08083 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -13.19457 -17.50676 -15.58669 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)=-3243.348 E(kin)=6316.299 temperature=429.470 | | Etotal =-9559.647 grad(E)=33.478 E(BOND)=2110.864 E(ANGL)=1932.981 | | E(DIHE)=2269.979 E(IMPR)=305.746 E(VDW )=514.998 E(ELEC)=-16758.551 | | E(HARM)=0.000 E(CDIH)=8.284 E(NCS )=0.000 E(NOE )=56.051 | | 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 576528 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576527 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576549 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3607.857 E(kin)=6225.620 temperature=423.304 | | Etotal =-9833.477 grad(E)=33.294 E(BOND)=2109.674 E(ANGL)=1783.326 | | E(DIHE)=2278.778 E(IMPR)=260.498 E(VDW )=498.506 E(ELEC)=-16826.929 | | E(HARM)=0.000 E(CDIH)=8.451 E(NCS )=0.000 E(NOE )=54.218 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3473.663 E(kin)=6294.532 temperature=427.990 | | Etotal =-9768.194 grad(E)=33.101 E(BOND)=2115.886 E(ANGL)=1814.086 | | E(DIHE)=2265.074 E(IMPR)=274.150 E(VDW )=470.876 E(ELEC)=-16768.732 | | E(HARM)=0.000 E(CDIH)=9.512 E(NCS )=0.000 E(NOE )=50.954 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=103.574 E(kin)=44.661 temperature=3.037 | | Etotal =90.698 grad(E)=0.260 E(BOND)=37.181 E(ANGL)=45.079 | | E(DIHE)=8.271 E(IMPR)=12.602 E(VDW )=19.743 E(ELEC)=24.436 | | E(HARM)=0.000 E(CDIH)=2.596 E(NCS )=0.000 E(NOE )=2.811 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 576603 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576656 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576897 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577052 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3751.110 E(kin)=6287.997 temperature=427.545 | | Etotal =-10039.107 grad(E)=32.699 E(BOND)=2104.125 E(ANGL)=1717.843 | | E(DIHE)=2274.737 E(IMPR)=274.112 E(VDW )=518.844 E(ELEC)=-17002.391 | | E(HARM)=0.000 E(CDIH)=16.027 E(NCS )=0.000 E(NOE )=57.596 | | 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)=-3686.068 E(kin)=6268.845 temperature=426.243 | | Etotal =-9954.914 grad(E)=32.871 E(BOND)=2105.983 E(ANGL)=1761.656 | | E(DIHE)=2278.484 E(IMPR)=267.907 E(VDW )=534.711 E(ELEC)=-16967.484 | | E(HARM)=0.000 E(CDIH)=9.721 E(NCS )=0.000 E(NOE )=54.109 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=50.403 E(kin)=47.788 temperature=3.249 | | Etotal =67.756 grad(E)=0.351 E(BOND)=35.721 E(ANGL)=35.894 | | E(DIHE)=13.124 E(IMPR)=11.009 E(VDW )=25.871 E(ELEC)=63.337 | | E(HARM)=0.000 E(CDIH)=3.587 E(NCS )=0.000 E(NOE )=5.936 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3579.866 E(kin)=6281.688 temperature=427.117 | | Etotal =-9861.554 grad(E)=32.986 E(BOND)=2110.935 E(ANGL)=1787.871 | | E(DIHE)=2271.779 E(IMPR)=271.028 E(VDW )=502.793 E(ELEC)=-16868.108 | | E(HARM)=0.000 E(CDIH)=9.616 E(NCS )=0.000 E(NOE )=52.531 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=133.840 E(kin)=48.001 temperature=3.264 | | Etotal =122.982 grad(E)=0.330 E(BOND)=36.793 E(ANGL)=48.450 | | E(DIHE)=12.856 E(IMPR)=12.237 E(VDW )=39.348 E(ELEC)=110.363 | | E(HARM)=0.000 E(CDIH)=3.133 E(NCS )=0.000 E(NOE )=4.905 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 577379 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577757 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578114 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578381 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578774 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3833.661 E(kin)=6259.076 temperature=425.579 | | Etotal =-10092.736 grad(E)=32.621 E(BOND)=2107.369 E(ANGL)=1726.783 | | E(DIHE)=2263.237 E(IMPR)=291.257 E(VDW )=529.398 E(ELEC)=-17087.714 | | E(HARM)=0.000 E(CDIH)=13.142 E(NCS )=0.000 E(NOE )=63.792 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3755.363 E(kin)=6260.118 temperature=425.650 | | Etotal =-10015.481 grad(E)=32.816 E(BOND)=2098.764 E(ANGL)=1742.762 | | E(DIHE)=2274.898 E(IMPR)=266.700 E(VDW )=538.007 E(ELEC)=-17002.483 | | E(HARM)=0.000 E(CDIH)=10.781 E(NCS )=0.000 E(NOE )=55.089 | | 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)=28.974 E(kin)=38.421 temperature=2.612 | | Etotal =53.652 grad(E)=0.232 E(BOND)=30.273 E(ANGL)=25.873 | | E(DIHE)=7.981 E(IMPR)=11.223 E(VDW )=25.152 E(ELEC)=42.521 | | E(HARM)=0.000 E(CDIH)=3.680 E(NCS )=0.000 E(NOE )=6.545 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3638.365 E(kin)=6274.498 temperature=426.628 | | Etotal =-9912.863 grad(E)=32.930 E(BOND)=2106.878 E(ANGL)=1772.835 | | E(DIHE)=2272.819 E(IMPR)=269.586 E(VDW )=514.531 E(ELEC)=-16912.900 | | E(HARM)=0.000 E(CDIH)=10.005 E(NCS )=0.000 E(NOE )=53.384 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=138.080 E(kin)=46.168 temperature=3.139 | | Etotal =127.702 grad(E)=0.311 E(BOND)=35.226 E(ANGL)=47.332 | | E(DIHE)=11.558 E(IMPR)=12.082 E(VDW )=38.969 E(ELEC)=112.850 | | E(HARM)=0.000 E(CDIH)=3.370 E(NCS )=0.000 E(NOE )=5.636 | | 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 579146 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579638 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580239 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580734 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3827.318 E(kin)=6240.290 temperature=424.302 | | Etotal =-10067.608 grad(E)=32.656 E(BOND)=2157.671 E(ANGL)=1724.291 | | E(DIHE)=2276.346 E(IMPR)=265.418 E(VDW )=580.658 E(ELEC)=-17126.516 | | E(HARM)=0.000 E(CDIH)=6.862 E(NCS )=0.000 E(NOE )=47.661 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3843.367 E(kin)=6249.141 temperature=424.903 | | Etotal =-10092.508 grad(E)=32.715 E(BOND)=2082.699 E(ANGL)=1729.053 | | E(DIHE)=2278.348 E(IMPR)=268.659 E(VDW )=534.082 E(ELEC)=-17056.152 | | E(HARM)=0.000 E(CDIH)=11.400 E(NCS )=0.000 E(NOE )=59.403 | | 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)=17.264 E(kin)=35.564 temperature=2.418 | | Etotal =38.198 grad(E)=0.224 E(BOND)=29.682 E(ANGL)=28.837 | | E(DIHE)=7.632 E(IMPR)=13.341 E(VDW )=33.612 E(ELEC)=44.063 | | E(HARM)=0.000 E(CDIH)=2.844 E(NCS )=0.000 E(NOE )=6.385 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3689.616 E(kin)=6268.159 temperature=426.197 | | Etotal =-9957.774 grad(E)=32.876 E(BOND)=2100.833 E(ANGL)=1761.889 | | E(DIHE)=2274.201 E(IMPR)=269.354 E(VDW )=519.419 E(ELEC)=-16948.713 | | E(HARM)=0.000 E(CDIH)=10.353 E(NCS )=0.000 E(NOE )=54.889 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=149.178 E(kin)=45.115 temperature=3.068 | | Etotal =136.553 grad(E)=0.306 E(BOND)=35.504 E(ANGL)=47.408 | | E(DIHE)=10.976 E(IMPR)=12.415 E(VDW )=38.640 E(ELEC)=117.833 | | E(HARM)=0.000 E(CDIH)=3.302 E(NCS )=0.000 E(NOE )=6.388 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -13.19457 -17.50676 -15.58669 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 4934 SELRPN: 779 atoms have been selected out of 4934 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 4934 SELRPN: 779 atoms have been selected out of 4934 SELRPN: 779 atoms have been selected out of 4934 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4934 atoms have been selected out of 4934 SELRPN: 4934 atoms have been selected out of 4934 SELRPN: 4934 atoms have been selected out of 4934 SELRPN: 4934 atoms have been selected out of 4934 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 4934 SELRPN: 11 atoms have been selected out of 4934 SELRPN: 11 atoms have been selected out of 4934 SELRPN: 11 atoms have been selected out of 4934 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 4934 SELRPN: 9 atoms have been selected out of 4934 SELRPN: 9 atoms have been selected out of 4934 SELRPN: 9 atoms have been selected out of 4934 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 4934 SELRPN: 6 atoms have been selected out of 4934 SELRPN: 6 atoms have been selected out of 4934 SELRPN: 6 atoms have been selected out of 4934 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 4934 SELRPN: 6 atoms have been selected out of 4934 SELRPN: 6 atoms have been selected out of 4934 SELRPN: 6 atoms have been selected out of 4934 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4934 SELRPN: 101 atoms have been selected out of 4934 SELRPN: 101 atoms have been selected out of 4934 SELRPN: 96 atoms have been selected out of 4934 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4934 SELRPN: 101 atoms have been selected out of 4934 SELRPN: 101 atoms have been selected out of 4934 SELRPN: 101 atoms have been selected out of 4934 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4934 SELRPN: 101 atoms have been selected out of 4934 SELRPN: 101 atoms have been selected out of 4934 SELRPN: 101 atoms have been selected out of 4934 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4934 SELRPN: 101 atoms have been selected out of 4934 SELRPN: 101 atoms have been selected out of 4934 SELRPN: 101 atoms have been selected out of 4934 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4934 SELRPN: 101 atoms have been selected out of 4934 SELRPN: 101 atoms have been selected out of 4934 SELRPN: 101 atoms have been selected out of 4934 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4934 atoms have been selected out of 4934 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4934 atoms have been selected out of 4934 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4934 atoms have been selected out of 4934 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= 14802 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -13.19457 -17.50676 -15.58669 velocity [A/ps] : -0.02102 -0.00299 -0.03055 ang. mom. [amu A/ps] : 112303.02281-148521.22519 -78378.11432 kin. ener. [Kcal/mol] : 0.40810 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -13.19457 -17.50676 -15.58669 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)=-4028.411 E(kin)=5920.932 temperature=402.587 | | Etotal =-9949.343 grad(E)=32.420 E(BOND)=2123.602 E(ANGL)=1770.458 | | E(DIHE)=2276.346 E(IMPR)=371.586 E(VDW )=580.658 E(ELEC)=-17126.516 | | E(HARM)=0.000 E(CDIH)=6.862 E(NCS )=0.000 E(NOE )=47.661 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 580486 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580201 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580082 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579998 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4428.686 E(kin)=5917.985 temperature=402.387 | | Etotal =-10346.671 grad(E)=31.662 E(BOND)=2025.728 E(ANGL)=1628.635 | | E(DIHE)=2275.983 E(IMPR)=263.831 E(VDW )=521.430 E(ELEC)=-17129.232 | | E(HARM)=0.000 E(CDIH)=12.240 E(NCS )=0.000 E(NOE )=54.714 | | 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)=-4329.244 E(kin)=5932.123 temperature=403.348 | | Etotal =-10261.367 grad(E)=31.594 E(BOND)=1984.701 E(ANGL)=1659.372 | | E(DIHE)=2282.387 E(IMPR)=300.215 E(VDW )=513.039 E(ELEC)=-17064.007 | | E(HARM)=0.000 E(CDIH)=9.934 E(NCS )=0.000 E(NOE )=52.991 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=132.621 E(kin)=54.608 temperature=3.713 | | Etotal =102.282 grad(E)=0.231 E(BOND)=45.558 E(ANGL)=45.957 | | E(DIHE)=10.245 E(IMPR)=30.852 E(VDW )=25.112 E(ELEC)=43.971 | | E(HARM)=0.000 E(CDIH)=2.925 E(NCS )=0.000 E(NOE )=7.369 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 579890 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579689 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579597 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579677 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4563.491 E(kin)=5884.898 temperature=400.137 | | Etotal =-10448.388 grad(E)=31.202 E(BOND)=1998.059 E(ANGL)=1589.179 | | E(DIHE)=2288.567 E(IMPR)=284.010 E(VDW )=496.603 E(ELEC)=-17163.219 | | E(HARM)=0.000 E(CDIH)=12.504 E(NCS )=0.000 E(NOE )=45.908 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4531.277 E(kin)=5898.141 temperature=401.038 | | Etotal =-10429.418 grad(E)=31.290 E(BOND)=1961.699 E(ANGL)=1606.839 | | E(DIHE)=2284.444 E(IMPR)=269.247 E(VDW )=488.354 E(ELEC)=-17104.192 | | E(HARM)=0.000 E(CDIH)=8.125 E(NCS )=0.000 E(NOE )=56.066 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.883 E(kin)=37.864 temperature=2.575 | | Etotal =48.167 grad(E)=0.267 E(BOND)=35.311 E(ANGL)=32.483 | | E(DIHE)=10.599 E(IMPR)=7.070 E(VDW )=32.005 E(ELEC)=47.470 | | E(HARM)=0.000 E(CDIH)=2.315 E(NCS )=0.000 E(NOE )=5.166 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-4430.261 E(kin)=5915.132 temperature=402.193 | | Etotal =-10345.393 grad(E)=31.442 E(BOND)=1973.200 E(ANGL)=1633.105 | | E(DIHE)=2283.415 E(IMPR)=284.731 E(VDW )=500.697 E(ELEC)=-17084.099 | | E(HARM)=0.000 E(CDIH)=9.030 E(NCS )=0.000 E(NOE )=54.529 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=141.284 E(kin)=49.965 temperature=3.397 | | Etotal =115.979 grad(E)=0.293 E(BOND)=42.349 E(ANGL)=47.682 | | E(DIHE)=10.474 E(IMPR)=27.215 E(VDW )=31.302 E(ELEC)=49.971 | | E(HARM)=0.000 E(CDIH)=2.789 E(NCS )=0.000 E(NOE )=6.547 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 579799 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580138 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580156 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580573 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4515.005 E(kin)=5973.156 temperature=406.138 | | Etotal =-10488.161 grad(E)=30.927 E(BOND)=1982.195 E(ANGL)=1614.969 | | E(DIHE)=2282.697 E(IMPR)=269.049 E(VDW )=466.431 E(ELEC)=-17166.447 | | E(HARM)=0.000 E(CDIH)=3.935 E(NCS )=0.000 E(NOE )=59.011 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4514.873 E(kin)=5878.824 temperature=399.724 | | Etotal =-10393.697 grad(E)=31.288 E(BOND)=1964.550 E(ANGL)=1631.599 | | E(DIHE)=2289.381 E(IMPR)=273.760 E(VDW )=525.409 E(ELEC)=-17139.439 | | E(HARM)=0.000 E(CDIH)=8.556 E(NCS )=0.000 E(NOE )=52.486 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.024 E(kin)=34.486 temperature=2.345 | | Etotal =37.663 grad(E)=0.256 E(BOND)=35.599 E(ANGL)=29.687 | | E(DIHE)=8.315 E(IMPR)=11.820 E(VDW )=29.396 E(ELEC)=36.682 | | E(HARM)=0.000 E(CDIH)=2.670 E(NCS )=0.000 E(NOE )=9.221 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4458.465 E(kin)=5903.029 temperature=401.370 | | Etotal =-10361.494 grad(E)=31.391 E(BOND)=1970.317 E(ANGL)=1632.603 | | E(DIHE)=2285.404 E(IMPR)=281.074 E(VDW )=508.934 E(ELEC)=-17102.546 | | E(HARM)=0.000 E(CDIH)=8.872 E(NCS )=0.000 E(NOE )=53.848 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=122.911 E(kin)=48.515 temperature=3.299 | | Etotal =99.794 grad(E)=0.290 E(BOND)=40.431 E(ANGL)=42.544 | | E(DIHE)=10.203 E(IMPR)=23.814 E(VDW )=32.817 E(ELEC)=52.857 | | E(HARM)=0.000 E(CDIH)=2.759 E(NCS )=0.000 E(NOE )=7.606 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 580925 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581253 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581947 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582546 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4588.173 E(kin)=5904.380 temperature=401.462 | | Etotal =-10492.552 grad(E)=30.823 E(BOND)=1939.346 E(ANGL)=1582.247 | | E(DIHE)=2265.750 E(IMPR)=280.887 E(VDW )=561.461 E(ELEC)=-17173.204 | | E(HARM)=0.000 E(CDIH)=5.136 E(NCS )=0.000 E(NOE )=45.825 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4590.927 E(kin)=5889.599 temperature=400.457 | | Etotal =-10480.526 grad(E)=31.183 E(BOND)=1950.033 E(ANGL)=1614.369 | | E(DIHE)=2265.694 E(IMPR)=269.863 E(VDW )=512.345 E(ELEC)=-17155.522 | | E(HARM)=0.000 E(CDIH)=10.838 E(NCS )=0.000 E(NOE )=51.854 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.327 E(kin)=30.462 temperature=2.071 | | Etotal =26.647 grad(E)=0.204 E(BOND)=35.180 E(ANGL)=25.782 | | E(DIHE)=6.293 E(IMPR)=11.335 E(VDW )=28.100 E(ELEC)=37.792 | | E(HARM)=0.000 E(CDIH)=3.325 E(NCS )=0.000 E(NOE )=3.864 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4491.580 E(kin)=5899.672 temperature=401.142 | | Etotal =-10391.252 grad(E)=31.339 E(BOND)=1965.246 E(ANGL)=1628.044 | | E(DIHE)=2280.476 E(IMPR)=278.271 E(VDW )=509.787 E(ELEC)=-17115.790 | | E(HARM)=0.000 E(CDIH)=9.363 E(NCS )=0.000 E(NOE )=53.349 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=121.300 E(kin)=45.068 temperature=3.064 | | Etotal =101.505 grad(E)=0.286 E(BOND)=40.157 E(ANGL)=39.825 | | E(DIHE)=12.681 E(IMPR)=21.932 E(VDW )=31.738 E(ELEC)=54.577 | | E(HARM)=0.000 E(CDIH)=3.033 E(NCS )=0.000 E(NOE )=6.918 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -13.19457 -17.50676 -15.58669 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 4934 SELRPN: 779 atoms have been selected out of 4934 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 4934 SELRPN: 779 atoms have been selected out of 4934 SELRPN: 779 atoms have been selected out of 4934 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4934 atoms have been selected out of 4934 SELRPN: 4934 atoms have been selected out of 4934 SELRPN: 4934 atoms have been selected out of 4934 SELRPN: 4934 atoms have been selected out of 4934 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 4934 SELRPN: 11 atoms have been selected out of 4934 SELRPN: 11 atoms have been selected out of 4934 SELRPN: 11 atoms have been selected out of 4934 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 4934 SELRPN: 9 atoms have been selected out of 4934 SELRPN: 9 atoms have been selected out of 4934 SELRPN: 9 atoms have been selected out of 4934 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 4934 SELRPN: 6 atoms have been selected out of 4934 SELRPN: 6 atoms have been selected out of 4934 SELRPN: 6 atoms have been selected out of 4934 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 4934 SELRPN: 6 atoms have been selected out of 4934 SELRPN: 6 atoms have been selected out of 4934 SELRPN: 6 atoms have been selected out of 4934 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4934 SELRPN: 101 atoms have been selected out of 4934 SELRPN: 101 atoms have been selected out of 4934 SELRPN: 96 atoms have been selected out of 4934 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4934 SELRPN: 101 atoms have been selected out of 4934 SELRPN: 101 atoms have been selected out of 4934 SELRPN: 101 atoms have been selected out of 4934 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4934 SELRPN: 101 atoms have been selected out of 4934 SELRPN: 101 atoms have been selected out of 4934 SELRPN: 101 atoms have been selected out of 4934 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4934 SELRPN: 101 atoms have been selected out of 4934 SELRPN: 101 atoms have been selected out of 4934 SELRPN: 101 atoms have been selected out of 4934 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4934 SELRPN: 101 atoms have been selected out of 4934 SELRPN: 101 atoms have been selected out of 4934 SELRPN: 101 atoms have been selected out of 4934 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4934 atoms have been selected out of 4934 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4934 atoms have been selected out of 4934 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4934 atoms have been selected out of 4934 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= 14802 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -13.19457 -17.50676 -15.58669 velocity [A/ps] : 0.03281 0.03912 0.04108 ang. mom. [amu A/ps] : 91463.98332 63210.77464 -37977.67925 kin. ener. [Kcal/mol] : 1.26602 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -13.19457 -17.50676 -15.58669 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)=-4812.029 E(kin)=5555.166 temperature=377.717 | | Etotal =-10367.195 grad(E)=30.665 E(BOND)=1910.383 E(ANGL)=1624.212 | | E(DIHE)=2265.750 E(IMPR)=393.242 E(VDW )=561.461 E(ELEC)=-17173.204 | | E(HARM)=0.000 E(CDIH)=5.136 E(NCS )=0.000 E(NOE )=45.825 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 582424 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582313 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582321 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5192.417 E(kin)=5544.200 temperature=376.972 | | Etotal =-10736.617 grad(E)=30.100 E(BOND)=1904.178 E(ANGL)=1523.531 | | E(DIHE)=2287.048 E(IMPR)=272.207 E(VDW )=422.599 E(ELEC)=-17206.115 | | E(HARM)=0.000 E(CDIH)=5.770 E(NCS )=0.000 E(NOE )=54.165 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5019.512 E(kin)=5561.465 temperature=378.146 | | Etotal =-10580.978 grad(E)=30.531 E(BOND)=1902.500 E(ANGL)=1560.713 | | E(DIHE)=2266.976 E(IMPR)=298.946 E(VDW )=513.163 E(ELEC)=-17188.103 | | E(HARM)=0.000 E(CDIH)=10.797 E(NCS )=0.000 E(NOE )=54.030 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=118.280 E(kin)=30.543 temperature=2.077 | | Etotal =112.667 grad(E)=0.227 E(BOND)=49.515 E(ANGL)=34.323 | | E(DIHE)=6.149 E(IMPR)=24.244 E(VDW )=50.067 E(ELEC)=40.716 | | E(HARM)=0.000 E(CDIH)=3.208 E(NCS )=0.000 E(NOE )=7.384 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 582377 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582483 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582546 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582560 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5218.422 E(kin)=5502.253 temperature=374.120 | | Etotal =-10720.674 grad(E)=30.574 E(BOND)=1951.301 E(ANGL)=1529.702 | | E(DIHE)=2287.528 E(IMPR)=280.981 E(VDW )=601.082 E(ELEC)=-17431.009 | | E(HARM)=0.000 E(CDIH)=7.206 E(NCS )=0.000 E(NOE )=52.534 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5212.270 E(kin)=5518.641 temperature=375.234 | | Etotal =-10730.911 grad(E)=30.292 E(BOND)=1883.006 E(ANGL)=1526.494 | | E(DIHE)=2284.880 E(IMPR)=270.301 E(VDW )=537.162 E(ELEC)=-17296.776 | | E(HARM)=0.000 E(CDIH)=8.287 E(NCS )=0.000 E(NOE )=55.734 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.298 E(kin)=31.888 temperature=2.168 | | Etotal =32.759 grad(E)=0.263 E(BOND)=44.338 E(ANGL)=25.907 | | E(DIHE)=8.361 E(IMPR)=9.913 E(VDW )=61.732 E(ELEC)=87.967 | | E(HARM)=0.000 E(CDIH)=2.589 E(NCS )=0.000 E(NOE )=6.926 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-5115.891 E(kin)=5540.053 temperature=376.690 | | Etotal =-10655.944 grad(E)=30.412 E(BOND)=1892.753 E(ANGL)=1543.604 | | E(DIHE)=2275.928 E(IMPR)=284.623 E(VDW )=525.163 E(ELEC)=-17242.440 | | E(HARM)=0.000 E(CDIH)=9.542 E(NCS )=0.000 E(NOE )=54.882 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=127.905 E(kin)=37.860 temperature=2.574 | | Etotal =111.819 grad(E)=0.273 E(BOND)=47.998 E(ANGL)=34.891 | | E(DIHE)=11.576 E(IMPR)=23.413 E(VDW )=57.469 E(ELEC)=87.466 | | E(HARM)=0.000 E(CDIH)=3.174 E(NCS )=0.000 E(NOE )=7.209 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 582840 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583383 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583687 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584341 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5361.015 E(kin)=5519.054 temperature=375.262 | | Etotal =-10880.069 grad(E)=30.244 E(BOND)=1935.982 E(ANGL)=1517.700 | | E(DIHE)=2267.797 E(IMPR)=277.209 E(VDW )=500.616 E(ELEC)=-17434.877 | | E(HARM)=0.000 E(CDIH)=5.443 E(NCS )=0.000 E(NOE )=50.060 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5286.432 E(kin)=5532.807 temperature=376.197 | | Etotal =-10819.239 grad(E)=30.182 E(BOND)=1880.189 E(ANGL)=1523.304 | | E(DIHE)=2272.183 E(IMPR)=275.465 E(VDW )=532.565 E(ELEC)=-17363.530 | | E(HARM)=0.000 E(CDIH)=8.941 E(NCS )=0.000 E(NOE )=51.644 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=50.822 E(kin)=32.922 temperature=2.239 | | Etotal =60.312 grad(E)=0.269 E(BOND)=56.061 E(ANGL)=38.263 | | E(DIHE)=8.727 E(IMPR)=9.242 E(VDW )=30.228 E(ELEC)=41.419 | | E(HARM)=0.000 E(CDIH)=2.333 E(NCS )=0.000 E(NOE )=5.809 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5172.738 E(kin)=5537.638 temperature=376.526 | | Etotal =-10710.376 grad(E)=30.335 E(BOND)=1888.565 E(ANGL)=1536.837 | | E(DIHE)=2274.680 E(IMPR)=281.571 E(VDW )=527.630 E(ELEC)=-17282.803 | | E(HARM)=0.000 E(CDIH)=9.342 E(NCS )=0.000 E(NOE )=53.803 | | 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 150 steps ----------------------- | E(kin)+E(total)=135.020 E(kin)=36.449 temperature=2.478 | | Etotal =124.394 grad(E)=0.293 E(BOND)=51.172 E(ANGL)=37.298 | | E(DIHE)=10.855 E(IMPR)=20.311 E(VDW )=50.185 E(ELEC)=94.501 | | E(HARM)=0.000 E(CDIH)=2.934 E(NCS )=0.000 E(NOE )=6.944 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 584847 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585495 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586350 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587127 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5378.970 E(kin)=5503.630 temperature=374.213 | | Etotal =-10882.600 grad(E)=30.415 E(BOND)=1948.237 E(ANGL)=1523.981 | | E(DIHE)=2269.045 E(IMPR)=284.994 E(VDW )=596.895 E(ELEC)=-17570.076 | | E(HARM)=0.000 E(CDIH)=9.778 E(NCS )=0.000 E(NOE )=54.548 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5389.137 E(kin)=5517.902 temperature=375.184 | | Etotal =-10907.039 grad(E)=30.027 E(BOND)=1859.254 E(ANGL)=1510.983 | | E(DIHE)=2268.190 E(IMPR)=263.800 E(VDW )=538.714 E(ELEC)=-17411.030 | | E(HARM)=0.000 E(CDIH)=8.203 E(NCS )=0.000 E(NOE )=54.847 | | 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 50 steps ----------------------- | E(kin)+E(total)=16.779 E(kin)=38.110 temperature=2.591 | | Etotal =39.670 grad(E)=0.317 E(BOND)=50.125 E(ANGL)=34.671 | | E(DIHE)=4.548 E(IMPR)=9.370 E(VDW )=22.581 E(ELEC)=53.388 | | E(HARM)=0.000 E(CDIH)=2.271 E(NCS )=0.000 E(NOE )=5.227 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-5226.838 E(kin)=5532.704 temperature=376.190 | | Etotal =-10759.542 grad(E)=30.258 E(BOND)=1881.237 E(ANGL)=1530.374 | | E(DIHE)=2273.057 E(IMPR)=277.128 E(VDW )=530.401 E(ELEC)=-17314.860 | | E(HARM)=0.000 E(CDIH)=9.057 E(NCS )=0.000 E(NOE )=54.064 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=150.079 E(kin)=37.849 temperature=2.573 | | Etotal =138.746 grad(E)=0.327 E(BOND)=52.470 E(ANGL)=38.330 | | E(DIHE)=10.072 E(IMPR)=19.763 E(VDW )=45.160 E(ELEC)=102.437 | | E(HARM)=0.000 E(CDIH)=2.827 E(NCS )=0.000 E(NOE )=6.573 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -13.19457 -17.50676 -15.58669 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 4934 SELRPN: 779 atoms have been selected out of 4934 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 4934 SELRPN: 779 atoms have been selected out of 4934 SELRPN: 779 atoms have been selected out of 4934 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4934 atoms have been selected out of 4934 SELRPN: 4934 atoms have been selected out of 4934 SELRPN: 4934 atoms have been selected out of 4934 SELRPN: 4934 atoms have been selected out of 4934 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 4934 SELRPN: 11 atoms have been selected out of 4934 SELRPN: 11 atoms have been selected out of 4934 SELRPN: 11 atoms have been selected out of 4934 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 4934 SELRPN: 9 atoms have been selected out of 4934 SELRPN: 9 atoms have been selected out of 4934 SELRPN: 9 atoms have been selected out of 4934 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 4934 SELRPN: 6 atoms have been selected out of 4934 SELRPN: 6 atoms have been selected out of 4934 SELRPN: 6 atoms have been selected out of 4934 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 4934 SELRPN: 6 atoms have been selected out of 4934 SELRPN: 6 atoms have been selected out of 4934 SELRPN: 6 atoms have been selected out of 4934 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4934 SELRPN: 101 atoms have been selected out of 4934 SELRPN: 101 atoms have been selected out of 4934 SELRPN: 96 atoms have been selected out of 4934 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4934 SELRPN: 101 atoms have been selected out of 4934 SELRPN: 101 atoms have been selected out of 4934 SELRPN: 101 atoms have been selected out of 4934 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4934 SELRPN: 101 atoms have been selected out of 4934 SELRPN: 101 atoms have been selected out of 4934 SELRPN: 101 atoms have been selected out of 4934 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4934 SELRPN: 101 atoms have been selected out of 4934 SELRPN: 101 atoms have been selected out of 4934 SELRPN: 101 atoms have been selected out of 4934 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4934 SELRPN: 101 atoms have been selected out of 4934 SELRPN: 101 atoms have been selected out of 4934 SELRPN: 101 atoms have been selected out of 4934 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4934 atoms have been selected out of 4934 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4934 atoms have been selected out of 4934 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4934 atoms have been selected out of 4934 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= 14802 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -13.19457 -17.50676 -15.58669 velocity [A/ps] : 0.00261 -0.03808 0.01322 ang. mom. [amu A/ps] :-160753.20517 -18211.48720 212385.82135 kin. ener. [Kcal/mol] : 0.48095 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -13.19457 -17.50676 -15.58669 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)=-5579.475 E(kin)=5176.327 temperature=351.959 | | Etotal =-10755.802 grad(E)=30.343 E(BOND)=1919.633 E(ANGL)=1565.385 | | E(DIHE)=2269.045 E(IMPR)=398.991 E(VDW )=596.895 E(ELEC)=-17570.076 | | E(HARM)=0.000 E(CDIH)=9.778 E(NCS )=0.000 E(NOE )=54.548 | | 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 587356 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587566 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588078 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6101.267 E(kin)=5168.901 temperature=351.454 | | Etotal =-11270.168 grad(E)=29.125 E(BOND)=1837.610 E(ANGL)=1444.892 | | E(DIHE)=2271.874 E(IMPR)=289.834 E(VDW )=554.688 E(ELEC)=-17735.175 | | E(HARM)=0.000 E(CDIH)=9.329 E(NCS )=0.000 E(NOE )=56.780 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5901.624 E(kin)=5211.078 temperature=354.322 | | Etotal =-11112.702 grad(E)=29.516 E(BOND)=1786.143 E(ANGL)=1491.631 | | E(DIHE)=2274.860 E(IMPR)=288.617 E(VDW )=531.527 E(ELEC)=-17555.260 | | E(HARM)=0.000 E(CDIH)=9.459 E(NCS )=0.000 E(NOE )=60.320 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=153.606 E(kin)=39.990 temperature=2.719 | | Etotal =130.562 grad(E)=0.368 E(BOND)=49.994 E(ANGL)=43.445 | | E(DIHE)=9.879 E(IMPR)=25.774 E(VDW )=35.921 E(ELEC)=56.529 | | E(HARM)=0.000 E(CDIH)=3.671 E(NCS )=0.000 E(NOE )=6.242 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 588402 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588983 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589688 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590385 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6279.786 E(kin)=5143.109 temperature=349.700 | | Etotal =-11422.895 grad(E)=28.808 E(BOND)=1822.249 E(ANGL)=1396.974 | | E(DIHE)=2309.396 E(IMPR)=265.960 E(VDW )=742.722 E(ELEC)=-18020.059 | | E(HARM)=0.000 E(CDIH)=6.028 E(NCS )=0.000 E(NOE )=53.834 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6189.551 E(kin)=5168.323 temperature=351.414 | | Etotal =-11357.874 grad(E)=29.130 E(BOND)=1764.095 E(ANGL)=1444.597 | | E(DIHE)=2281.312 E(IMPR)=269.254 E(VDW )=630.323 E(ELEC)=-17806.471 | | E(HARM)=0.000 E(CDIH)=7.184 E(NCS )=0.000 E(NOE )=51.832 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=61.944 E(kin)=34.078 temperature=2.317 | | Etotal =70.591 grad(E)=0.355 E(BOND)=48.299 E(ANGL)=34.104 | | E(DIHE)=6.698 E(IMPR)=10.764 E(VDW )=48.593 E(ELEC)=95.060 | | E(HARM)=0.000 E(CDIH)=2.206 E(NCS )=0.000 E(NOE )=2.864 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6045.587 E(kin)=5189.700 temperature=352.868 | | Etotal =-11235.288 grad(E)=29.323 E(BOND)=1775.119 E(ANGL)=1468.114 | | E(DIHE)=2278.086 E(IMPR)=278.936 E(VDW )=580.925 E(ELEC)=-17680.866 | | E(HARM)=0.000 E(CDIH)=8.321 E(NCS )=0.000 E(NOE )=56.076 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=185.584 E(kin)=42.863 temperature=2.914 | | Etotal =161.376 grad(E)=0.410 E(BOND)=50.375 E(ANGL)=45.589 | | E(DIHE)=9.036 E(IMPR)=21.996 E(VDW )=65.314 E(ELEC)=147.962 | | E(HARM)=0.000 E(CDIH)=3.235 E(NCS )=0.000 E(NOE )=6.450 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 591118 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592017 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592805 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6385.567 E(kin)=5201.409 temperature=353.664 | | Etotal =-11586.976 grad(E)=28.468 E(BOND)=1761.635 E(ANGL)=1393.716 | | E(DIHE)=2281.050 E(IMPR)=261.560 E(VDW )=709.771 E(ELEC)=-18063.671 | | E(HARM)=0.000 E(CDIH)=11.033 E(NCS )=0.000 E(NOE )=57.929 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6305.786 E(kin)=5161.789 temperature=350.970 | | Etotal =-11467.575 grad(E)=28.964 E(BOND)=1756.632 E(ANGL)=1419.121 | | E(DIHE)=2288.272 E(IMPR)=271.868 E(VDW )=703.032 E(ELEC)=-17970.758 | | E(HARM)=0.000 E(CDIH)=7.745 E(NCS )=0.000 E(NOE )=56.513 | | 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)=37.944 E(kin)=35.111 temperature=2.387 | | Etotal =58.014 grad(E)=0.319 E(BOND)=53.458 E(ANGL)=28.107 | | E(DIHE)=9.070 E(IMPR)=7.199 E(VDW )=11.868 E(ELEC)=53.983 | | E(HARM)=0.000 E(CDIH)=2.370 E(NCS )=0.000 E(NOE )=6.314 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6132.320 E(kin)=5180.397 temperature=352.235 | | Etotal =-11312.717 grad(E)=29.203 E(BOND)=1768.957 E(ANGL)=1451.783 | | E(DIHE)=2281.482 E(IMPR)=276.580 E(VDW )=621.627 E(ELEC)=-17777.496 | | E(HARM)=0.000 E(CDIH)=8.129 E(NCS )=0.000 E(NOE )=56.222 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=196.179 E(kin)=42.531 temperature=2.892 | | Etotal =174.567 grad(E)=0.418 E(BOND)=52.156 E(ANGL)=46.715 | | E(DIHE)=10.242 E(IMPR)=18.733 E(VDW )=78.767 E(ELEC)=185.045 | | E(HARM)=0.000 E(CDIH)=2.987 E(NCS )=0.000 E(NOE )=6.408 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 593700 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594719 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595373 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596143 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6440.562 E(kin)=5149.023 temperature=350.102 | | Etotal =-11589.585 grad(E)=28.707 E(BOND)=1782.687 E(ANGL)=1440.879 | | E(DIHE)=2268.150 E(IMPR)=258.831 E(VDW )=736.057 E(ELEC)=-18143.553 | | E(HARM)=0.000 E(CDIH)=5.261 E(NCS )=0.000 E(NOE )=62.102 | | 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)=-6414.899 E(kin)=5152.969 temperature=350.370 | | Etotal =-11567.867 grad(E)=28.853 E(BOND)=1747.111 E(ANGL)=1417.161 | | E(DIHE)=2271.470 E(IMPR)=269.364 E(VDW )=715.981 E(ELEC)=-18054.922 | | E(HARM)=0.000 E(CDIH)=8.184 E(NCS )=0.000 E(NOE )=57.783 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.830 E(kin)=37.890 temperature=2.576 | | Etotal =49.916 grad(E)=0.272 E(BOND)=49.954 E(ANGL)=21.179 | | E(DIHE)=4.107 E(IMPR)=11.059 E(VDW )=13.461 E(ELEC)=55.219 | | E(HARM)=0.000 E(CDIH)=2.954 E(NCS )=0.000 E(NOE )=8.132 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6202.965 E(kin)=5173.540 temperature=351.769 | | Etotal =-11376.505 grad(E)=29.116 E(BOND)=1763.495 E(ANGL)=1443.127 | | E(DIHE)=2278.979 E(IMPR)=274.776 E(VDW )=645.216 E(ELEC)=-17846.853 | | E(HARM)=0.000 E(CDIH)=8.143 E(NCS )=0.000 E(NOE )=56.612 | | 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 200 steps ----------------------- | E(kin)+E(total)=210.137 E(kin)=43.089 temperature=2.930 | | Etotal =188.904 grad(E)=0.415 E(BOND)=52.474 E(ANGL)=44.425 | | E(DIHE)=10.084 E(IMPR)=17.422 E(VDW )=79.798 E(ELEC)=202.174 | | E(HARM)=0.000 E(CDIH)=2.979 E(NCS )=0.000 E(NOE )=6.913 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -13.19457 -17.50676 -15.58669 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 4934 SELRPN: 779 atoms have been selected out of 4934 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 4934 SELRPN: 779 atoms have been selected out of 4934 SELRPN: 779 atoms have been selected out of 4934 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4934 atoms have been selected out of 4934 SELRPN: 4934 atoms have been selected out of 4934 SELRPN: 4934 atoms have been selected out of 4934 SELRPN: 4934 atoms have been selected out of 4934 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 4934 SELRPN: 11 atoms have been selected out of 4934 SELRPN: 11 atoms have been selected out of 4934 SELRPN: 11 atoms have been selected out of 4934 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 4934 SELRPN: 9 atoms have been selected out of 4934 SELRPN: 9 atoms have been selected out of 4934 SELRPN: 9 atoms have been selected out of 4934 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 4934 SELRPN: 6 atoms have been selected out of 4934 SELRPN: 6 atoms have been selected out of 4934 SELRPN: 6 atoms have been selected out of 4934 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 4934 SELRPN: 6 atoms have been selected out of 4934 SELRPN: 6 atoms have been selected out of 4934 SELRPN: 6 atoms have been selected out of 4934 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4934 SELRPN: 101 atoms have been selected out of 4934 SELRPN: 101 atoms have been selected out of 4934 SELRPN: 96 atoms have been selected out of 4934 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4934 SELRPN: 101 atoms have been selected out of 4934 SELRPN: 101 atoms have been selected out of 4934 SELRPN: 101 atoms have been selected out of 4934 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4934 SELRPN: 101 atoms have been selected out of 4934 SELRPN: 101 atoms have been selected out of 4934 SELRPN: 101 atoms have been selected out of 4934 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4934 SELRPN: 101 atoms have been selected out of 4934 SELRPN: 101 atoms have been selected out of 4934 SELRPN: 101 atoms have been selected out of 4934 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4934 SELRPN: 101 atoms have been selected out of 4934 SELRPN: 101 atoms have been selected out of 4934 SELRPN: 101 atoms have been selected out of 4934 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4934 atoms have been selected out of 4934 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4934 atoms have been selected out of 4934 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4934 atoms have been selected out of 4934 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= 14802 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -13.19457 -17.50676 -15.58669 velocity [A/ps] : -0.03905 -0.02046 -0.00650 ang. mom. [amu A/ps] : 145206.01146 -34552.40798 -90405.00783 kin. ener. [Kcal/mol] : 0.58538 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -13.19457 -17.50676 -15.58669 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)=-6642.563 E(kin)=4826.958 temperature=328.204 | | Etotal =-11469.521 grad(E)=28.705 E(BOND)=1756.095 E(ANGL)=1484.003 | | E(DIHE)=2268.150 E(IMPR)=362.364 E(VDW )=736.057 E(ELEC)=-18143.553 | | E(HARM)=0.000 E(CDIH)=5.261 E(NCS )=0.000 E(NOE )=62.102 | | 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 596839 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597311 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597984 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7051.289 E(kin)=4781.875 temperature=325.138 | | Etotal =-11833.164 grad(E)=28.271 E(BOND)=1734.086 E(ANGL)=1344.771 | | E(DIHE)=2281.374 E(IMPR)=263.399 E(VDW )=683.075 E(ELEC)=-18218.143 | | E(HARM)=0.000 E(CDIH)=11.750 E(NCS )=0.000 E(NOE )=66.523 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6929.259 E(kin)=4829.284 temperature=328.362 | | Etotal =-11758.544 grad(E)=28.207 E(BOND)=1702.916 E(ANGL)=1373.395 | | E(DIHE)=2282.501 E(IMPR)=279.949 E(VDW )=686.975 E(ELEC)=-18148.468 | | E(HARM)=0.000 E(CDIH)=7.523 E(NCS )=0.000 E(NOE )=56.667 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=127.461 E(kin)=47.043 temperature=3.199 | | Etotal =98.241 grad(E)=0.254 E(BOND)=37.934 E(ANGL)=25.935 | | E(DIHE)=5.984 E(IMPR)=22.376 E(VDW )=21.960 E(ELEC)=52.511 | | E(HARM)=0.000 E(CDIH)=1.987 E(NCS )=0.000 E(NOE )=6.525 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 598604 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599105 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599595 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600003 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7174.827 E(kin)=4752.221 temperature=323.122 | | Etotal =-11927.048 grad(E)=28.047 E(BOND)=1753.940 E(ANGL)=1303.571 | | E(DIHE)=2289.028 E(IMPR)=253.885 E(VDW )=746.100 E(ELEC)=-18338.854 | | E(HARM)=0.000 E(CDIH)=8.940 E(NCS )=0.000 E(NOE )=56.342 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7119.007 E(kin)=4794.275 temperature=325.982 | | Etotal =-11913.282 grad(E)=27.955 E(BOND)=1690.110 E(ANGL)=1343.575 | | E(DIHE)=2283.320 E(IMPR)=262.481 E(VDW )=752.437 E(ELEC)=-18311.627 | | E(HARM)=0.000 E(CDIH)=7.987 E(NCS )=0.000 E(NOE )=58.435 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.988 E(kin)=30.339 temperature=2.063 | | Etotal =41.363 grad(E)=0.154 E(BOND)=46.057 E(ANGL)=18.908 | | E(DIHE)=9.352 E(IMPR)=13.359 E(VDW )=34.940 E(ELEC)=43.692 | | E(HARM)=0.000 E(CDIH)=3.045 E(NCS )=0.000 E(NOE )=4.943 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7024.133 E(kin)=4811.780 temperature=327.172 | | Etotal =-11835.913 grad(E)=28.081 E(BOND)=1696.513 E(ANGL)=1358.485 | | E(DIHE)=2282.910 E(IMPR)=271.215 E(VDW )=719.706 E(ELEC)=-18230.047 | | E(HARM)=0.000 E(CDIH)=7.755 E(NCS )=0.000 E(NOE )=57.551 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=133.048 E(kin)=43.280 temperature=2.943 | | Etotal =108.014 grad(E)=0.245 E(BOND)=42.675 E(ANGL)=27.154 | | E(DIHE)=7.862 E(IMPR)=20.393 E(VDW )=43.850 E(ELEC)=94.807 | | E(HARM)=0.000 E(CDIH)=2.581 E(NCS )=0.000 E(NOE )=5.855 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 600771 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601601 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602233 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602812 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7226.696 E(kin)=4823.357 temperature=327.959 | | Etotal =-12050.053 grad(E)=27.843 E(BOND)=1704.383 E(ANGL)=1312.237 | | E(DIHE)=2273.891 E(IMPR)=243.344 E(VDW )=793.206 E(ELEC)=-18437.709 | | E(HARM)=0.000 E(CDIH)=5.754 E(NCS )=0.000 E(NOE )=54.839 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7183.386 E(kin)=4787.786 temperature=325.540 | | Etotal =-11971.172 grad(E)=27.880 E(BOND)=1686.643 E(ANGL)=1334.660 | | E(DIHE)=2280.572 E(IMPR)=244.152 E(VDW )=760.918 E(ELEC)=-18342.348 | | E(HARM)=0.000 E(CDIH)=9.014 E(NCS )=0.000 E(NOE )=55.217 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.912 E(kin)=29.967 temperature=2.038 | | Etotal =37.357 grad(E)=0.164 E(BOND)=44.150 E(ANGL)=23.120 | | E(DIHE)=5.095 E(IMPR)=9.867 E(VDW )=14.850 E(ELEC)=52.105 | | E(HARM)=0.000 E(CDIH)=2.873 E(NCS )=0.000 E(NOE )=5.545 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7077.218 E(kin)=4803.782 temperature=326.628 | | Etotal =-11880.999 grad(E)=28.014 E(BOND)=1693.223 E(ANGL)=1350.543 | | E(DIHE)=2282.131 E(IMPR)=262.194 E(VDW )=733.443 E(ELEC)=-18267.481 | | E(HARM)=0.000 E(CDIH)=8.174 E(NCS )=0.000 E(NOE )=56.773 | | 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)=132.454 E(kin)=40.940 temperature=2.784 | | Etotal =110.945 grad(E)=0.241 E(BOND)=43.422 E(ANGL)=28.212 | | E(DIHE)=7.146 E(IMPR)=21.736 E(VDW )=41.627 E(ELEC)=98.487 | | E(HARM)=0.000 E(CDIH)=2.747 E(NCS )=0.000 E(NOE )=5.858 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 603837 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604793 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605861 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7449.954 E(kin)=4786.492 temperature=325.452 | | Etotal =-12236.445 grad(E)=27.911 E(BOND)=1691.935 E(ANGL)=1330.377 | | E(DIHE)=2263.074 E(IMPR)=253.385 E(VDW )=856.676 E(ELEC)=-18701.455 | | E(HARM)=0.000 E(CDIH)=9.083 E(NCS )=0.000 E(NOE )=60.480 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7351.223 E(kin)=4807.464 temperature=326.878 | | Etotal =-12158.688 grad(E)=27.664 E(BOND)=1677.822 E(ANGL)=1317.033 | | E(DIHE)=2264.104 E(IMPR)=256.990 E(VDW )=832.373 E(ELEC)=-18569.948 | | E(HARM)=0.000 E(CDIH)=7.066 E(NCS )=0.000 E(NOE )=55.873 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=59.263 E(kin)=34.071 temperature=2.317 | | Etotal =64.774 grad(E)=0.274 E(BOND)=47.901 E(ANGL)=24.366 | | E(DIHE)=6.324 E(IMPR)=10.661 E(VDW )=16.340 E(ELEC)=71.837 | | E(HARM)=0.000 E(CDIH)=2.019 E(NCS )=0.000 E(NOE )=4.588 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7145.719 E(kin)=4804.702 temperature=326.690 | | Etotal =-11950.421 grad(E)=27.926 E(BOND)=1689.373 E(ANGL)=1342.166 | | E(DIHE)=2277.624 E(IMPR)=260.893 E(VDW )=758.176 E(ELEC)=-18343.098 | | E(HARM)=0.000 E(CDIH)=7.897 E(NCS )=0.000 E(NOE )=56.548 | | 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 200 steps ----------------------- | E(kin)+E(total)=167.671 E(kin)=39.367 temperature=2.677 | | Etotal =157.286 grad(E)=0.292 E(BOND)=45.080 E(ANGL)=30.918 | | E(DIHE)=10.452 E(IMPR)=19.693 E(VDW )=56.581 E(ELEC)=160.370 | | E(HARM)=0.000 E(CDIH)=2.629 E(NCS )=0.000 E(NOE )=5.581 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -13.19457 -17.50676 -15.58669 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 4934 SELRPN: 779 atoms have been selected out of 4934 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 4934 SELRPN: 779 atoms have been selected out of 4934 SELRPN: 779 atoms have been selected out of 4934 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4934 atoms have been selected out of 4934 SELRPN: 4934 atoms have been selected out of 4934 SELRPN: 4934 atoms have been selected out of 4934 SELRPN: 4934 atoms have been selected out of 4934 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 4934 SELRPN: 11 atoms have been selected out of 4934 SELRPN: 11 atoms have been selected out of 4934 SELRPN: 11 atoms have been selected out of 4934 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 4934 SELRPN: 9 atoms have been selected out of 4934 SELRPN: 9 atoms have been selected out of 4934 SELRPN: 9 atoms have been selected out of 4934 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 4934 SELRPN: 6 atoms have been selected out of 4934 SELRPN: 6 atoms have been selected out of 4934 SELRPN: 6 atoms have been selected out of 4934 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 4934 SELRPN: 6 atoms have been selected out of 4934 SELRPN: 6 atoms have been selected out of 4934 SELRPN: 6 atoms have been selected out of 4934 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4934 SELRPN: 101 atoms have been selected out of 4934 SELRPN: 101 atoms have been selected out of 4934 SELRPN: 96 atoms have been selected out of 4934 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4934 SELRPN: 101 atoms have been selected out of 4934 SELRPN: 101 atoms have been selected out of 4934 SELRPN: 101 atoms have been selected out of 4934 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4934 SELRPN: 101 atoms have been selected out of 4934 SELRPN: 101 atoms have been selected out of 4934 SELRPN: 101 atoms have been selected out of 4934 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4934 SELRPN: 101 atoms have been selected out of 4934 SELRPN: 101 atoms have been selected out of 4934 SELRPN: 101 atoms have been selected out of 4934 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4934 SELRPN: 101 atoms have been selected out of 4934 SELRPN: 101 atoms have been selected out of 4934 SELRPN: 101 atoms have been selected out of 4934 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4934 atoms have been selected out of 4934 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4934 atoms have been selected out of 4934 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4934 atoms have been selected out of 4934 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= 14802 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -13.19457 -17.50676 -15.58669 velocity [A/ps] : 0.00893 -0.01259 -0.00453 ang. mom. [amu A/ps] : 27400.60723 75359.97135 58572.60543 kin. ener. [Kcal/mol] : 0.07626 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -13.19457 -17.50676 -15.58669 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)=-7747.857 E(kin)=4377.564 temperature=297.648 | | Etotal =-12125.421 grad(E)=27.963 E(BOND)=1666.868 E(ANGL)=1368.091 | | E(DIHE)=2263.074 E(IMPR)=351.762 E(VDW )=856.676 E(ELEC)=-18701.455 | | E(HARM)=0.000 E(CDIH)=9.083 E(NCS )=0.000 E(NOE )=60.480 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 606124 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606226 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606091 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8071.575 E(kin)=4456.212 temperature=302.995 | | Etotal =-12527.787 grad(E)=27.046 E(BOND)=1635.994 E(ANGL)=1289.156 | | E(DIHE)=2278.556 E(IMPR)=239.861 E(VDW )=890.974 E(ELEC)=-18929.806 | | E(HARM)=0.000 E(CDIH)=7.785 E(NCS )=0.000 E(NOE )=59.692 | | 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)=-7944.175 E(kin)=4453.393 temperature=302.804 | | Etotal =-12397.568 grad(E)=27.367 E(BOND)=1641.479 E(ANGL)=1296.439 | | E(DIHE)=2265.057 E(IMPR)=264.600 E(VDW )=859.587 E(ELEC)=-18791.265 | | E(HARM)=0.000 E(CDIH)=7.351 E(NCS )=0.000 E(NOE )=59.184 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=112.359 E(kin)=44.910 temperature=3.054 | | Etotal =106.308 grad(E)=0.362 E(BOND)=49.118 E(ANGL)=24.596 | | E(DIHE)=7.179 E(IMPR)=31.982 E(VDW )=32.384 E(ELEC)=77.939 | | E(HARM)=0.000 E(CDIH)=1.972 E(NCS )=0.000 E(NOE )=3.363 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 606181 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606081 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606272 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606590 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8084.104 E(kin)=4426.651 temperature=300.985 | | Etotal =-12510.755 grad(E)=27.211 E(BOND)=1668.101 E(ANGL)=1277.095 | | E(DIHE)=2304.169 E(IMPR)=227.081 E(VDW )=882.737 E(ELEC)=-18928.731 | | E(HARM)=0.000 E(CDIH)=7.486 E(NCS )=0.000 E(NOE )=51.307 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8097.371 E(kin)=4413.172 temperature=300.069 | | Etotal =-12510.543 grad(E)=27.164 E(BOND)=1623.551 E(ANGL)=1267.849 | | E(DIHE)=2296.248 E(IMPR)=235.554 E(VDW )=860.598 E(ELEC)=-18856.629 | | E(HARM)=0.000 E(CDIH)=7.234 E(NCS )=0.000 E(NOE )=55.052 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.347 E(kin)=26.381 temperature=1.794 | | Etotal =28.089 grad(E)=0.188 E(BOND)=40.968 E(ANGL)=20.144 | | E(DIHE)=8.770 E(IMPR)=9.469 E(VDW )=15.462 E(ELEC)=36.281 | | E(HARM)=0.000 E(CDIH)=2.577 E(NCS )=0.000 E(NOE )=4.781 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8020.773 E(kin)=4433.283 temperature=301.436 | | Etotal =-12454.056 grad(E)=27.266 E(BOND)=1632.515 E(ANGL)=1282.144 | | E(DIHE)=2280.653 E(IMPR)=250.077 E(VDW )=860.093 E(ELEC)=-18823.947 | | E(HARM)=0.000 E(CDIH)=7.292 E(NCS )=0.000 E(NOE )=57.118 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=110.827 E(kin)=41.963 temperature=2.853 | | Etotal =96.104 grad(E)=0.306 E(BOND)=46.107 E(ANGL)=26.641 | | E(DIHE)=17.534 E(IMPR)=27.698 E(VDW )=25.380 E(ELEC)=69.018 | | E(HARM)=0.000 E(CDIH)=2.295 E(NCS )=0.000 E(NOE )=4.621 | | 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 607062 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 607368 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 608227 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8219.453 E(kin)=4394.985 temperature=298.832 | | Etotal =-12614.438 grad(E)=27.015 E(BOND)=1659.592 E(ANGL)=1282.866 | | E(DIHE)=2271.174 E(IMPR)=228.504 E(VDW )=889.214 E(ELEC)=-19007.333 | | E(HARM)=0.000 E(CDIH)=4.426 E(NCS )=0.000 E(NOE )=57.118 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8182.247 E(kin)=4427.477 temperature=301.041 | | Etotal =-12609.724 grad(E)=27.038 E(BOND)=1621.993 E(ANGL)=1252.452 | | E(DIHE)=2275.231 E(IMPR)=226.354 E(VDW )=900.601 E(ELEC)=-18944.995 | | E(HARM)=0.000 E(CDIH)=7.126 E(NCS )=0.000 E(NOE )=51.514 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.721 E(kin)=30.099 temperature=2.047 | | Etotal =31.692 grad(E)=0.118 E(BOND)=40.864 E(ANGL)=22.196 | | E(DIHE)=15.969 E(IMPR)=10.318 E(VDW )=15.730 E(ELEC)=34.946 | | E(HARM)=0.000 E(CDIH)=1.928 E(NCS )=0.000 E(NOE )=6.217 | | 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)=-8074.598 E(kin)=4431.347 temperature=301.305 | | Etotal =-12505.945 grad(E)=27.190 E(BOND)=1629.008 E(ANGL)=1272.246 | | E(DIHE)=2278.846 E(IMPR)=242.169 E(VDW )=873.595 E(ELEC)=-18864.296 | | E(HARM)=0.000 E(CDIH)=7.237 E(NCS )=0.000 E(NOE )=55.250 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=120.133 E(kin)=38.515 temperature=2.619 | | Etotal =108.983 grad(E)=0.280 E(BOND)=44.704 E(ANGL)=28.867 | | E(DIHE)=17.219 E(IMPR)=25.923 E(VDW )=29.607 E(ELEC)=82.698 | | E(HARM)=0.000 E(CDIH)=2.181 E(NCS )=0.000 E(NOE )=5.840 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 608581 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609070 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609530 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8355.208 E(kin)=4477.046 temperature=304.412 | | Etotal =-12832.254 grad(E)=26.612 E(BOND)=1645.598 E(ANGL)=1201.520 | | E(DIHE)=2259.306 E(IMPR)=208.445 E(VDW )=864.407 E(ELEC)=-19067.016 | | E(HARM)=0.000 E(CDIH)=4.465 E(NCS )=0.000 E(NOE )=51.021 | | 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)=-8261.510 E(kin)=4431.417 temperature=301.309 | | Etotal =-12692.927 grad(E)=26.892 E(BOND)=1610.540 E(ANGL)=1257.715 | | E(DIHE)=2270.587 E(IMPR)=223.489 E(VDW )=923.590 E(ELEC)=-19037.079 | | E(HARM)=0.000 E(CDIH)=6.161 E(NCS )=0.000 E(NOE )=52.070 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.422 E(kin)=26.294 temperature=1.788 | | Etotal =60.236 grad(E)=0.136 E(BOND)=33.284 E(ANGL)=22.226 | | E(DIHE)=5.942 E(IMPR)=7.218 E(VDW )=16.904 E(ELEC)=45.044 | | E(HARM)=0.000 E(CDIH)=2.431 E(NCS )=0.000 E(NOE )=3.890 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8121.326 E(kin)=4431.365 temperature=301.306 | | Etotal =-12552.691 grad(E)=27.115 E(BOND)=1624.391 E(ANGL)=1268.614 | | E(DIHE)=2276.781 E(IMPR)=237.499 E(VDW )=886.094 E(ELEC)=-18907.492 | | E(HARM)=0.000 E(CDIH)=6.968 E(NCS )=0.000 E(NOE )=54.455 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=133.755 E(kin)=35.852 temperature=2.438 | | Etotal =127.947 grad(E)=0.283 E(BOND)=42.892 E(ANGL)=28.073 | | E(DIHE)=15.620 E(IMPR)=24.134 E(VDW )=34.605 E(ELEC)=105.991 | | E(HARM)=0.000 E(CDIH)=2.294 E(NCS )=0.000 E(NOE )=5.591 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -13.19457 -17.50676 -15.58669 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 4934 SELRPN: 779 atoms have been selected out of 4934 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 4934 SELRPN: 779 atoms have been selected out of 4934 SELRPN: 779 atoms have been selected out of 4934 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4934 atoms have been selected out of 4934 SELRPN: 4934 atoms have been selected out of 4934 SELRPN: 4934 atoms have been selected out of 4934 SELRPN: 4934 atoms have been selected out of 4934 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 4934 SELRPN: 11 atoms have been selected out of 4934 SELRPN: 11 atoms have been selected out of 4934 SELRPN: 11 atoms have been selected out of 4934 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 4934 SELRPN: 9 atoms have been selected out of 4934 SELRPN: 9 atoms have been selected out of 4934 SELRPN: 9 atoms have been selected out of 4934 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 4934 SELRPN: 6 atoms have been selected out of 4934 SELRPN: 6 atoms have been selected out of 4934 SELRPN: 6 atoms have been selected out of 4934 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 4934 SELRPN: 6 atoms have been selected out of 4934 SELRPN: 6 atoms have been selected out of 4934 SELRPN: 6 atoms have been selected out of 4934 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4934 SELRPN: 101 atoms have been selected out of 4934 SELRPN: 101 atoms have been selected out of 4934 SELRPN: 96 atoms have been selected out of 4934 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4934 SELRPN: 101 atoms have been selected out of 4934 SELRPN: 101 atoms have been selected out of 4934 SELRPN: 101 atoms have been selected out of 4934 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4934 SELRPN: 101 atoms have been selected out of 4934 SELRPN: 101 atoms have been selected out of 4934 SELRPN: 101 atoms have been selected out of 4934 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4934 SELRPN: 101 atoms have been selected out of 4934 SELRPN: 101 atoms have been selected out of 4934 SELRPN: 101 atoms have been selected out of 4934 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4934 SELRPN: 101 atoms have been selected out of 4934 SELRPN: 101 atoms have been selected out of 4934 SELRPN: 101 atoms have been selected out of 4934 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4934 atoms have been selected out of 4934 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4934 atoms have been selected out of 4934 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4934 atoms have been selected out of 4934 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= 14802 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -13.19457 -17.50676 -15.58669 velocity [A/ps] : 0.05170 0.05002 -0.00783 ang. mom. [amu A/ps] :-143257.52139 59602.21637 179563.92502 kin. ener. [Kcal/mol] : 1.54366 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -13.19457 -17.50676 -15.58669 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)=-8700.208 E(kin)=4054.542 temperature=275.684 | | Etotal =-12754.750 grad(E)=26.710 E(BOND)=1620.302 E(ANGL)=1240.458 | | E(DIHE)=2259.306 E(IMPR)=272.307 E(VDW )=864.407 E(ELEC)=-19067.016 | | E(HARM)=0.000 E(CDIH)=4.465 E(NCS )=0.000 E(NOE )=51.021 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 610205 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610466 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610942 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8996.992 E(kin)=4050.780 temperature=275.428 | | Etotal =-13047.772 grad(E)=25.923 E(BOND)=1625.094 E(ANGL)=1134.589 | | E(DIHE)=2264.431 E(IMPR)=221.120 E(VDW )=887.996 E(ELEC)=-19246.914 | | E(HARM)=0.000 E(CDIH)=3.518 E(NCS )=0.000 E(NOE )=62.395 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8868.211 E(kin)=4080.583 temperature=277.455 | | Etotal =-12948.794 grad(E)=26.157 E(BOND)=1554.602 E(ANGL)=1182.509 | | E(DIHE)=2269.166 E(IMPR)=218.234 E(VDW )=894.789 E(ELEC)=-19124.534 | | E(HARM)=0.000 E(CDIH)=5.692 E(NCS )=0.000 E(NOE )=50.748 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=85.371 E(kin)=21.271 temperature=1.446 | | Etotal =78.340 grad(E)=0.226 E(BOND)=33.905 E(ANGL)=27.898 | | E(DIHE)=3.295 E(IMPR)=14.746 E(VDW )=17.046 E(ELEC)=45.765 | | E(HARM)=0.000 E(CDIH)=1.892 E(NCS )=0.000 E(NOE )=4.793 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 611360 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611855 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612671 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9130.694 E(kin)=4021.173 temperature=273.415 | | Etotal =-13151.867 grad(E)=25.723 E(BOND)=1606.265 E(ANGL)=1142.939 | | E(DIHE)=2279.590 E(IMPR)=232.390 E(VDW )=915.233 E(ELEC)=-19385.099 | | E(HARM)=0.000 E(CDIH)=3.534 E(NCS )=0.000 E(NOE )=53.281 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9081.374 E(kin)=4059.955 temperature=276.052 | | Etotal =-13141.328 grad(E)=25.841 E(BOND)=1541.197 E(ANGL)=1150.112 | | E(DIHE)=2269.982 E(IMPR)=213.206 E(VDW )=915.754 E(ELEC)=-19293.024 | | E(HARM)=0.000 E(CDIH)=4.254 E(NCS )=0.000 E(NOE )=57.191 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=56.337 E(kin)=27.697 temperature=1.883 | | Etotal =56.216 grad(E)=0.224 E(BOND)=41.881 E(ANGL)=20.915 | | E(DIHE)=5.648 E(IMPR)=10.376 E(VDW )=14.591 E(ELEC)=50.144 | | E(HARM)=0.000 E(CDIH)=1.537 E(NCS )=0.000 E(NOE )=4.695 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8974.792 E(kin)=4070.269 temperature=276.753 | | Etotal =-13045.061 grad(E)=25.999 E(BOND)=1547.900 E(ANGL)=1166.311 | | E(DIHE)=2269.574 E(IMPR)=215.720 E(VDW )=905.271 E(ELEC)=-19208.779 | | E(HARM)=0.000 E(CDIH)=4.973 E(NCS )=0.000 E(NOE )=53.969 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=128.804 E(kin)=26.762 temperature=1.820 | | Etotal =117.966 grad(E)=0.275 E(BOND)=38.688 E(ANGL)=29.500 | | E(DIHE)=4.642 E(IMPR)=12.995 E(VDW )=19.016 E(ELEC)=96.962 | | E(HARM)=0.000 E(CDIH)=1.868 E(NCS )=0.000 E(NOE )=5.735 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 613422 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614426 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615543 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9206.375 E(kin)=4046.949 temperature=275.168 | | Etotal =-13253.325 grad(E)=25.796 E(BOND)=1550.056 E(ANGL)=1156.573 | | E(DIHE)=2255.175 E(IMPR)=220.650 E(VDW )=1037.354 E(ELEC)=-19532.659 | | E(HARM)=0.000 E(CDIH)=4.791 E(NCS )=0.000 E(NOE )=54.736 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9183.089 E(kin)=4054.824 temperature=275.703 | | Etotal =-13237.913 grad(E)=25.701 E(BOND)=1527.605 E(ANGL)=1143.333 | | E(DIHE)=2273.696 E(IMPR)=217.677 E(VDW )=976.966 E(ELEC)=-19437.115 | | E(HARM)=0.000 E(CDIH)=5.140 E(NCS )=0.000 E(NOE )=54.784 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.055 E(kin)=25.653 temperature=1.744 | | Etotal =38.429 grad(E)=0.165 E(BOND)=39.283 E(ANGL)=14.253 | | E(DIHE)=8.943 E(IMPR)=8.071 E(VDW )=38.826 E(ELEC)=58.786 | | E(HARM)=0.000 E(CDIH)=1.691 E(NCS )=0.000 E(NOE )=4.787 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9044.225 E(kin)=4065.121 temperature=276.403 | | Etotal =-13109.345 grad(E)=25.900 E(BOND)=1541.135 E(ANGL)=1158.652 | | E(DIHE)=2270.948 E(IMPR)=216.372 E(VDW )=929.170 E(ELEC)=-19284.891 | | E(HARM)=0.000 E(CDIH)=5.029 E(NCS )=0.000 E(NOE )=54.241 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=145.380 E(kin)=27.383 temperature=1.862 | | Etotal =134.292 grad(E)=0.281 E(BOND)=40.047 E(ANGL)=27.662 | | E(DIHE)=6.693 E(IMPR)=11.625 E(VDW )=43.426 E(ELEC)=137.861 | | E(HARM)=0.000 E(CDIH)=1.812 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 616609 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617744 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618421 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619272 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9253.130 E(kin)=4055.190 temperature=275.728 | | Etotal =-13308.321 grad(E)=25.400 E(BOND)=1504.882 E(ANGL)=1150.342 | | E(DIHE)=2269.180 E(IMPR)=210.460 E(VDW )=961.616 E(ELEC)=-19469.681 | | E(HARM)=0.000 E(CDIH)=10.077 E(NCS )=0.000 E(NOE )=54.804 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9249.317 E(kin)=4050.003 temperature=275.376 | | Etotal =-13299.320 grad(E)=25.616 E(BOND)=1517.674 E(ANGL)=1126.832 | | E(DIHE)=2263.065 E(IMPR)=219.680 E(VDW )=1017.888 E(ELEC)=-19505.060 | | E(HARM)=0.000 E(CDIH)=6.041 E(NCS )=0.000 E(NOE )=54.561 | | 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)=16.750 E(kin)=23.269 temperature=1.582 | | Etotal =23.991 grad(E)=0.211 E(BOND)=35.603 E(ANGL)=24.348 | | E(DIHE)=8.253 E(IMPR)=11.535 E(VDW )=27.778 E(ELEC)=37.754 | | E(HARM)=0.000 E(CDIH)=2.033 E(NCS )=0.000 E(NOE )=2.963 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9095.498 E(kin)=4061.341 temperature=276.146 | | Etotal =-13156.839 grad(E)=25.829 E(BOND)=1535.270 E(ANGL)=1150.697 | | E(DIHE)=2268.977 E(IMPR)=217.199 E(VDW )=951.349 E(ELEC)=-19339.933 | | E(HARM)=0.000 E(CDIH)=5.282 E(NCS )=0.000 E(NOE )=54.321 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=154.300 E(kin)=27.214 temperature=1.850 | | Etotal =142.957 grad(E)=0.293 E(BOND)=40.285 E(ANGL)=30.199 | | E(DIHE)=7.892 E(IMPR)=11.691 E(VDW )=55.525 E(ELEC)=153.947 | | E(HARM)=0.000 E(CDIH)=1.921 E(NCS )=0.000 E(NOE )=4.949 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -13.19457 -17.50676 -15.58669 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 4934 SELRPN: 779 atoms have been selected out of 4934 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 4934 SELRPN: 779 atoms have been selected out of 4934 SELRPN: 779 atoms have been selected out of 4934 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4934 atoms have been selected out of 4934 SELRPN: 4934 atoms have been selected out of 4934 SELRPN: 4934 atoms have been selected out of 4934 SELRPN: 4934 atoms have been selected out of 4934 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 4934 SELRPN: 11 atoms have been selected out of 4934 SELRPN: 11 atoms have been selected out of 4934 SELRPN: 11 atoms have been selected out of 4934 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 4934 SELRPN: 9 atoms have been selected out of 4934 SELRPN: 9 atoms have been selected out of 4934 SELRPN: 9 atoms have been selected out of 4934 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 4934 SELRPN: 6 atoms have been selected out of 4934 SELRPN: 6 atoms have been selected out of 4934 SELRPN: 6 atoms have been selected out of 4934 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 4934 SELRPN: 6 atoms have been selected out of 4934 SELRPN: 6 atoms have been selected out of 4934 SELRPN: 6 atoms have been selected out of 4934 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4934 SELRPN: 101 atoms have been selected out of 4934 SELRPN: 101 atoms have been selected out of 4934 SELRPN: 96 atoms have been selected out of 4934 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4934 SELRPN: 101 atoms have been selected out of 4934 SELRPN: 101 atoms have been selected out of 4934 SELRPN: 101 atoms have been selected out of 4934 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4934 SELRPN: 101 atoms have been selected out of 4934 SELRPN: 101 atoms have been selected out of 4934 SELRPN: 101 atoms have been selected out of 4934 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4934 SELRPN: 101 atoms have been selected out of 4934 SELRPN: 101 atoms have been selected out of 4934 SELRPN: 101 atoms have been selected out of 4934 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4934 SELRPN: 101 atoms have been selected out of 4934 SELRPN: 101 atoms have been selected out of 4934 SELRPN: 101 atoms have been selected out of 4934 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4934 atoms have been selected out of 4934 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4934 atoms have been selected out of 4934 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4934 atoms have been selected out of 4934 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= 14802 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -13.19457 -17.50676 -15.58669 velocity [A/ps] : 0.00259 0.00076 -0.00203 ang. mom. [amu A/ps] : 206902.33848 -66547.26751 -87845.03441 kin. ener. [Kcal/mol] : 0.00336 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -13.19457 -17.50676 -15.58669 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)=-9574.549 E(kin)=3659.692 temperature=248.837 | | Etotal =-13234.241 grad(E)=25.614 E(BOND)=1484.389 E(ANGL)=1185.344 | | E(DIHE)=2269.180 E(IMPR)=270.031 E(VDW )=961.616 E(ELEC)=-19469.681 | | E(HARM)=0.000 E(CDIH)=10.077 E(NCS )=0.000 E(NOE )=54.804 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 619861 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620395 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620645 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9975.411 E(kin)=3699.106 temperature=251.517 | | Etotal =-13674.517 grad(E)=24.322 E(BOND)=1462.431 E(ANGL)=1042.142 | | E(DIHE)=2284.155 E(IMPR)=210.650 E(VDW )=1026.382 E(ELEC)=-19763.461 | | E(HARM)=0.000 E(CDIH)=4.295 E(NCS )=0.000 E(NOE )=58.889 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9815.165 E(kin)=3725.841 temperature=253.334 | | Etotal =-13541.006 grad(E)=24.761 E(BOND)=1445.915 E(ANGL)=1067.318 | | E(DIHE)=2275.355 E(IMPR)=220.143 E(VDW )=1022.357 E(ELEC)=-19633.833 | | E(HARM)=0.000 E(CDIH)=5.549 E(NCS )=0.000 E(NOE )=56.190 | | 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)=116.894 E(kin)=35.039 temperature=2.382 | | Etotal =100.831 grad(E)=0.236 E(BOND)=40.596 E(ANGL)=30.663 | | E(DIHE)=6.395 E(IMPR)=15.976 E(VDW )=37.759 E(ELEC)=91.200 | | E(HARM)=0.000 E(CDIH)=1.418 E(NCS )=0.000 E(NOE )=5.103 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 621244 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621417 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621829 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10001.212 E(kin)=3654.270 temperature=248.468 | | Etotal =-13655.482 grad(E)=24.468 E(BOND)=1489.919 E(ANGL)=1055.418 | | E(DIHE)=2301.410 E(IMPR)=221.039 E(VDW )=1074.256 E(ELEC)=-19855.010 | | E(HARM)=0.000 E(CDIH)=2.226 E(NCS )=0.000 E(NOE )=55.258 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9968.176 E(kin)=3679.225 temperature=250.165 | | Etotal =-13647.401 grad(E)=24.508 E(BOND)=1428.966 E(ANGL)=1059.538 | | E(DIHE)=2280.174 E(IMPR)=213.811 E(VDW )=1030.915 E(ELEC)=-19722.410 | | E(HARM)=0.000 E(CDIH)=5.442 E(NCS )=0.000 E(NOE )=56.163 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.032 E(kin)=28.442 temperature=1.934 | | Etotal =32.598 grad(E)=0.162 E(BOND)=37.567 E(ANGL)=19.145 | | E(DIHE)=14.050 E(IMPR)=9.994 E(VDW )=22.496 E(ELEC)=42.290 | | E(HARM)=0.000 E(CDIH)=1.429 E(NCS )=0.000 E(NOE )=4.777 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9891.670 E(kin)=3702.533 temperature=251.750 | | Etotal =-13594.204 grad(E)=24.635 E(BOND)=1437.441 E(ANGL)=1063.428 | | E(DIHE)=2277.764 E(IMPR)=216.977 E(VDW )=1026.636 E(ELEC)=-19678.122 | | E(HARM)=0.000 E(CDIH)=5.496 E(NCS )=0.000 E(NOE )=56.176 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=113.348 E(kin)=39.517 temperature=2.687 | | Etotal =91.895 grad(E)=0.239 E(BOND)=40.018 E(ANGL)=25.855 | | E(DIHE)=11.179 E(IMPR)=13.696 E(VDW )=31.372 E(ELEC)=83.752 | | E(HARM)=0.000 E(CDIH)=1.424 E(NCS )=0.000 E(NOE )=4.943 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 622211 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622704 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623366 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10087.629 E(kin)=3680.331 temperature=250.240 | | Etotal =-13767.960 grad(E)=24.181 E(BOND)=1426.585 E(ANGL)=1000.711 | | E(DIHE)=2275.659 E(IMPR)=238.512 E(VDW )=1075.984 E(ELEC)=-19844.615 | | E(HARM)=0.000 E(CDIH)=2.002 E(NCS )=0.000 E(NOE )=57.201 | | 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)=-10045.740 E(kin)=3687.944 temperature=250.758 | | Etotal =-13733.684 grad(E)=24.371 E(BOND)=1434.895 E(ANGL)=1044.813 | | E(DIHE)=2282.619 E(IMPR)=208.564 E(VDW )=1064.693 E(ELEC)=-19829.125 | | E(HARM)=0.000 E(CDIH)=5.883 E(NCS )=0.000 E(NOE )=53.974 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.157 E(kin)=19.508 temperature=1.326 | | Etotal =36.784 grad(E)=0.113 E(BOND)=35.987 E(ANGL)=25.037 | | E(DIHE)=10.601 E(IMPR)=9.623 E(VDW )=12.962 E(ELEC)=27.324 | | E(HARM)=0.000 E(CDIH)=1.916 E(NCS )=0.000 E(NOE )=2.742 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-9943.027 E(kin)=3697.670 temperature=251.419 | | Etotal =-13640.697 grad(E)=24.547 E(BOND)=1436.592 E(ANGL)=1057.223 | | E(DIHE)=2279.383 E(IMPR)=214.173 E(VDW )=1039.322 E(ELEC)=-19728.456 | | E(HARM)=0.000 E(CDIH)=5.625 E(NCS )=0.000 E(NOE )=55.442 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=119.286 E(kin)=34.860 temperature=2.370 | | Etotal =102.000 grad(E)=0.240 E(BOND)=38.740 E(ANGL)=27.048 | | E(DIHE)=11.225 E(IMPR)=13.101 E(VDW )=32.156 E(ELEC)=99.961 | | E(HARM)=0.000 E(CDIH)=1.616 E(NCS )=0.000 E(NOE )=4.458 | | 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 624072 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624931 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625906 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10167.091 E(kin)=3692.045 temperature=251.037 | | Etotal =-13859.135 grad(E)=24.102 E(BOND)=1442.997 E(ANGL)=1013.352 | | E(DIHE)=2271.073 E(IMPR)=213.717 E(VDW )=1067.148 E(ELEC)=-19932.878 | | E(HARM)=0.000 E(CDIH)=4.175 E(NCS )=0.000 E(NOE )=61.280 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10094.975 E(kin)=3686.551 temperature=250.663 | | Etotal =-13781.526 grad(E)=24.311 E(BOND)=1421.545 E(ANGL)=1038.825 | | E(DIHE)=2276.155 E(IMPR)=211.980 E(VDW )=1058.661 E(ELEC)=-19847.487 | | E(HARM)=0.000 E(CDIH)=5.694 E(NCS )=0.000 E(NOE )=53.100 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.714 E(kin)=26.127 temperature=1.776 | | Etotal =49.858 grad(E)=0.131 E(BOND)=29.672 E(ANGL)=19.346 | | E(DIHE)=7.212 E(IMPR)=8.448 E(VDW )=19.606 E(ELEC)=61.643 | | E(HARM)=0.000 E(CDIH)=1.580 E(NCS )=0.000 E(NOE )=8.858 | | 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)=-9981.014 E(kin)=3694.890 temperature=251.230 | | Etotal =-13675.904 grad(E)=24.488 E(BOND)=1432.830 E(ANGL)=1052.624 | | E(DIHE)=2278.576 E(IMPR)=213.625 E(VDW )=1044.156 E(ELEC)=-19758.214 | | E(HARM)=0.000 E(CDIH)=5.642 E(NCS )=0.000 E(NOE )=54.857 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=123.846 E(kin)=33.245 temperature=2.260 | | Etotal =110.196 grad(E)=0.241 E(BOND)=37.258 E(ANGL)=26.566 | | E(DIHE)=10.462 E(IMPR)=12.144 E(VDW )=30.687 E(ELEC)=105.360 | | E(HARM)=0.000 E(CDIH)=1.607 E(NCS )=0.000 E(NOE )=5.962 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -13.19457 -17.50676 -15.58669 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 4934 SELRPN: 779 atoms have been selected out of 4934 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 4934 SELRPN: 779 atoms have been selected out of 4934 SELRPN: 779 atoms have been selected out of 4934 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4934 atoms have been selected out of 4934 SELRPN: 4934 atoms have been selected out of 4934 SELRPN: 4934 atoms have been selected out of 4934 SELRPN: 4934 atoms have been selected out of 4934 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 4934 SELRPN: 11 atoms have been selected out of 4934 SELRPN: 11 atoms have been selected out of 4934 SELRPN: 11 atoms have been selected out of 4934 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 4934 SELRPN: 9 atoms have been selected out of 4934 SELRPN: 9 atoms have been selected out of 4934 SELRPN: 9 atoms have been selected out of 4934 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 4934 SELRPN: 6 atoms have been selected out of 4934 SELRPN: 6 atoms have been selected out of 4934 SELRPN: 6 atoms have been selected out of 4934 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 4934 SELRPN: 6 atoms have been selected out of 4934 SELRPN: 6 atoms have been selected out of 4934 SELRPN: 6 atoms have been selected out of 4934 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4934 SELRPN: 101 atoms have been selected out of 4934 SELRPN: 101 atoms have been selected out of 4934 SELRPN: 96 atoms have been selected out of 4934 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4934 SELRPN: 101 atoms have been selected out of 4934 SELRPN: 101 atoms have been selected out of 4934 SELRPN: 101 atoms have been selected out of 4934 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4934 SELRPN: 101 atoms have been selected out of 4934 SELRPN: 101 atoms have been selected out of 4934 SELRPN: 101 atoms have been selected out of 4934 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4934 SELRPN: 101 atoms have been selected out of 4934 SELRPN: 101 atoms have been selected out of 4934 SELRPN: 101 atoms have been selected out of 4934 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4934 SELRPN: 101 atoms have been selected out of 4934 SELRPN: 101 atoms have been selected out of 4934 SELRPN: 101 atoms have been selected out of 4934 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4934 atoms have been selected out of 4934 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4934 atoms have been selected out of 4934 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4934 atoms have been selected out of 4934 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= 14802 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -13.19457 -17.50676 -15.58669 velocity [A/ps] : -0.00797 -0.00188 -0.00628 ang. mom. [amu A/ps] : 115162.77746 -44560.25959 -72305.95812 kin. ener. [Kcal/mol] : 0.03136 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -13.19457 -17.50676 -15.58669 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)=-10425.671 E(kin)=3352.928 temperature=227.979 | | Etotal =-13778.600 grad(E)=24.590 E(BOND)=1424.182 E(ANGL)=1047.517 | | E(DIHE)=2271.073 E(IMPR)=278.903 E(VDW )=1067.148 E(ELEC)=-19932.878 | | E(HARM)=0.000 E(CDIH)=4.175 E(NCS )=0.000 E(NOE )=61.280 | | 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 626395 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626419 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10829.328 E(kin)=3349.003 temperature=227.712 | | Etotal =-14178.331 grad(E)=23.823 E(BOND)=1410.833 E(ANGL)=960.989 | | E(DIHE)=2260.802 E(IMPR)=211.630 E(VDW )=1165.921 E(ELEC)=-20256.056 | | E(HARM)=0.000 E(CDIH)=5.160 E(NCS )=0.000 E(NOE )=62.390 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10667.085 E(kin)=3358.505 temperature=228.358 | | Etotal =-14025.590 grad(E)=24.019 E(BOND)=1372.152 E(ANGL)=1013.360 | | E(DIHE)=2268.779 E(IMPR)=212.867 E(VDW )=1079.445 E(ELEC)=-20030.070 | | E(HARM)=0.000 E(CDIH)=5.067 E(NCS )=0.000 E(NOE )=52.810 | | 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)=117.929 E(kin)=23.228 temperature=1.579 | | Etotal =102.245 grad(E)=0.273 E(BOND)=35.767 E(ANGL)=32.893 | | E(DIHE)=4.164 E(IMPR)=11.429 E(VDW )=29.526 E(ELEC)=93.014 | | E(HARM)=0.000 E(CDIH)=1.339 E(NCS )=0.000 E(NOE )=5.388 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 626266 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626505 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626510 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10967.309 E(kin)=3294.207 temperature=223.986 | | Etotal =-14261.516 grad(E)=23.650 E(BOND)=1395.244 E(ANGL)=941.409 | | E(DIHE)=2275.770 E(IMPR)=195.151 E(VDW )=1134.453 E(ELEC)=-20262.513 | | E(HARM)=0.000 E(CDIH)=5.423 E(NCS )=0.000 E(NOE )=53.547 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10939.688 E(kin)=3325.141 temperature=226.089 | | Etotal =-14264.829 grad(E)=23.534 E(BOND)=1354.851 E(ANGL)=966.711 | | E(DIHE)=2273.952 E(IMPR)=197.785 E(VDW )=1175.550 E(ELEC)=-20292.085 | | E(HARM)=0.000 E(CDIH)=5.604 E(NCS )=0.000 E(NOE )=52.803 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.456 E(kin)=24.153 temperature=1.642 | | Etotal =29.949 grad(E)=0.152 E(BOND)=34.447 E(ANGL)=14.660 | | E(DIHE)=4.341 E(IMPR)=9.757 E(VDW )=38.253 E(ELEC)=35.846 | | E(HARM)=0.000 E(CDIH)=1.848 E(NCS )=0.000 E(NOE )=5.180 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10803.387 E(kin)=3341.823 temperature=227.224 | | Etotal =-14145.209 grad(E)=23.776 E(BOND)=1363.502 E(ANGL)=990.035 | | E(DIHE)=2271.365 E(IMPR)=205.326 E(VDW )=1127.497 E(ELEC)=-20161.077 | | E(HARM)=0.000 E(CDIH)=5.335 E(NCS )=0.000 E(NOE )=52.807 | | 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 100 steps ----------------------- | E(kin)+E(total)=162.453 E(kin)=28.978 temperature=1.970 | | Etotal =141.366 grad(E)=0.328 E(BOND)=36.163 E(ANGL)=34.532 | | E(DIHE)=4.978 E(IMPR)=13.030 E(VDW )=58.962 E(ELEC)=148.765 | | E(HARM)=0.000 E(CDIH)=1.636 E(NCS )=0.000 E(NOE )=5.285 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 626796 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627183 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627489 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11022.907 E(kin)=3358.525 temperature=228.359 | | Etotal =-14381.432 grad(E)=23.163 E(BOND)=1349.664 E(ANGL)=943.120 | | E(DIHE)=2264.207 E(IMPR)=213.153 E(VDW )=1158.975 E(ELEC)=-20369.876 | | E(HARM)=0.000 E(CDIH)=4.979 E(NCS )=0.000 E(NOE )=54.347 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10962.186 E(kin)=3316.778 temperature=225.521 | | Etotal =-14278.963 grad(E)=23.472 E(BOND)=1350.752 E(ANGL)=971.794 | | E(DIHE)=2271.529 E(IMPR)=200.399 E(VDW )=1143.673 E(ELEC)=-20276.303 | | E(HARM)=0.000 E(CDIH)=6.821 E(NCS )=0.000 E(NOE )=52.372 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.907 E(kin)=24.220 temperature=1.647 | | Etotal =40.135 grad(E)=0.130 E(BOND)=36.835 E(ANGL)=14.540 | | E(DIHE)=5.378 E(IMPR)=6.768 E(VDW )=10.281 E(ELEC)=52.083 | | E(HARM)=0.000 E(CDIH)=1.558 E(NCS )=0.000 E(NOE )=4.027 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10856.320 E(kin)=3333.474 temperature=226.656 | | Etotal =-14189.794 grad(E)=23.675 E(BOND)=1359.252 E(ANGL)=983.955 | | E(DIHE)=2271.420 E(IMPR)=203.684 E(VDW )=1132.889 E(ELEC)=-20199.486 | | E(HARM)=0.000 E(CDIH)=5.830 E(NCS )=0.000 E(NOE )=52.662 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=152.986 E(kin)=29.912 temperature=2.034 | | Etotal =133.549 grad(E)=0.313 E(BOND)=36.881 E(ANGL)=30.650 | | E(DIHE)=5.115 E(IMPR)=11.569 E(VDW )=49.103 E(ELEC)=136.414 | | E(HARM)=0.000 E(CDIH)=1.756 E(NCS )=0.000 E(NOE )=4.906 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 628391 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628964 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 629346 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11017.394 E(kin)=3300.086 temperature=224.386 | | Etotal =-14317.481 grad(E)=23.421 E(BOND)=1359.706 E(ANGL)=961.183 | | E(DIHE)=2277.900 E(IMPR)=187.288 E(VDW )=1145.396 E(ELEC)=-20306.749 | | E(HARM)=0.000 E(CDIH)=6.633 E(NCS )=0.000 E(NOE )=51.161 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11017.577 E(kin)=3307.893 temperature=224.917 | | Etotal =-14325.470 grad(E)=23.327 E(BOND)=1347.965 E(ANGL)=958.044 | | E(DIHE)=2274.208 E(IMPR)=194.053 E(VDW )=1145.092 E(ELEC)=-20301.499 | | E(HARM)=0.000 E(CDIH)=5.140 E(NCS )=0.000 E(NOE )=51.527 | | 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)=14.211 E(kin)=25.133 temperature=1.709 | | Etotal =26.938 grad(E)=0.201 E(BOND)=33.390 E(ANGL)=19.144 | | E(DIHE)=5.508 E(IMPR)=8.765 E(VDW )=12.936 E(ELEC)=25.048 | | E(HARM)=0.000 E(CDIH)=1.375 E(NCS )=0.000 E(NOE )=2.948 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10896.634 E(kin)=3327.079 temperature=226.221 | | Etotal =-14223.713 grad(E)=23.588 E(BOND)=1356.430 E(ANGL)=977.477 | | E(DIHE)=2272.117 E(IMPR)=201.276 E(VDW )=1135.940 E(ELEC)=-20224.989 | | E(HARM)=0.000 E(CDIH)=5.658 E(NCS )=0.000 E(NOE )=52.378 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=149.932 E(kin)=30.849 temperature=2.098 | | Etotal =130.421 grad(E)=0.326 E(BOND)=36.370 E(ANGL)=30.366 | | E(DIHE)=5.354 E(IMPR)=11.704 E(VDW )=43.337 E(ELEC)=126.746 | | E(HARM)=0.000 E(CDIH)=1.695 E(NCS )=0.000 E(NOE )=4.524 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -13.19457 -17.50676 -15.58669 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 4934 SELRPN: 779 atoms have been selected out of 4934 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 4934 SELRPN: 779 atoms have been selected out of 4934 SELRPN: 779 atoms have been selected out of 4934 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4934 atoms have been selected out of 4934 SELRPN: 4934 atoms have been selected out of 4934 SELRPN: 4934 atoms have been selected out of 4934 SELRPN: 4934 atoms have been selected out of 4934 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 4934 SELRPN: 11 atoms have been selected out of 4934 SELRPN: 11 atoms have been selected out of 4934 SELRPN: 11 atoms have been selected out of 4934 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 4934 SELRPN: 9 atoms have been selected out of 4934 SELRPN: 9 atoms have been selected out of 4934 SELRPN: 9 atoms have been selected out of 4934 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 4934 SELRPN: 6 atoms have been selected out of 4934 SELRPN: 6 atoms have been selected out of 4934 SELRPN: 6 atoms have been selected out of 4934 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 4934 SELRPN: 6 atoms have been selected out of 4934 SELRPN: 6 atoms have been selected out of 4934 SELRPN: 6 atoms have been selected out of 4934 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4934 SELRPN: 101 atoms have been selected out of 4934 SELRPN: 101 atoms have been selected out of 4934 SELRPN: 96 atoms have been selected out of 4934 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4934 SELRPN: 101 atoms have been selected out of 4934 SELRPN: 101 atoms have been selected out of 4934 SELRPN: 101 atoms have been selected out of 4934 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4934 SELRPN: 101 atoms have been selected out of 4934 SELRPN: 101 atoms have been selected out of 4934 SELRPN: 101 atoms have been selected out of 4934 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4934 SELRPN: 101 atoms have been selected out of 4934 SELRPN: 101 atoms have been selected out of 4934 SELRPN: 101 atoms have been selected out of 4934 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4934 SELRPN: 101 atoms have been selected out of 4934 SELRPN: 101 atoms have been selected out of 4934 SELRPN: 101 atoms have been selected out of 4934 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4934 atoms have been selected out of 4934 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4934 atoms have been selected out of 4934 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4934 atoms have been selected out of 4934 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= 14802 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -13.19457 -17.50676 -15.58669 velocity [A/ps] : 0.00573 0.00394 0.03151 ang. mom. [amu A/ps] : -6436.57066 54815.36803 -32932.16278 kin. ener. [Kcal/mol] : 0.30703 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -13.19457 -17.50676 -15.58669 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)=-11385.018 E(kin)=2902.677 temperature=197.364 | | Etotal =-14287.695 grad(E)=23.534 E(BOND)=1342.305 E(ANGL)=992.696 | | E(DIHE)=2277.900 E(IMPR)=202.962 E(VDW )=1145.396 E(ELEC)=-20306.749 | | E(HARM)=0.000 E(CDIH)=6.633 E(NCS )=0.000 E(NOE )=51.161 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 629694 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 629776 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11711.892 E(kin)=2989.312 temperature=203.255 | | Etotal =-14701.204 grad(E)=22.481 E(BOND)=1292.638 E(ANGL)=916.641 | | E(DIHE)=2262.928 E(IMPR)=175.603 E(VDW )=1233.461 E(ELEC)=-20637.654 | | E(HARM)=0.000 E(CDIH)=4.730 E(NCS )=0.000 E(NOE )=50.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11576.083 E(kin)=2983.191 temperature=202.839 | | Etotal =-14559.274 grad(E)=22.558 E(BOND)=1294.159 E(ANGL)=906.195 | | E(DIHE)=2269.452 E(IMPR)=188.815 E(VDW )=1158.820 E(ELEC)=-20435.988 | | E(HARM)=0.000 E(CDIH)=5.727 E(NCS )=0.000 E(NOE )=53.546 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=101.909 E(kin)=26.012 temperature=1.769 | | Etotal =93.579 grad(E)=0.358 E(BOND)=27.125 E(ANGL)=26.505 | | E(DIHE)=3.811 E(IMPR)=8.907 E(VDW )=37.397 E(ELEC)=96.695 | | E(HARM)=0.000 E(CDIH)=1.574 E(NCS )=0.000 E(NOE )=4.324 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 630238 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 630524 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 630973 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11803.919 E(kin)=2983.067 temperature=202.830 | | Etotal =-14786.985 grad(E)=21.928 E(BOND)=1305.199 E(ANGL)=868.328 | | E(DIHE)=2265.788 E(IMPR)=185.282 E(VDW )=1266.113 E(ELEC)=-20738.382 | | E(HARM)=0.000 E(CDIH)=6.893 E(NCS )=0.000 E(NOE )=53.794 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11768.774 E(kin)=2952.036 temperature=200.720 | | Etotal =-14720.810 grad(E)=22.200 E(BOND)=1275.292 E(ANGL)=881.955 | | E(DIHE)=2271.655 E(IMPR)=185.381 E(VDW )=1230.577 E(ELEC)=-20623.403 | | E(HARM)=0.000 E(CDIH)=5.880 E(NCS )=0.000 E(NOE )=51.852 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.503 E(kin)=21.569 temperature=1.467 | | Etotal =24.798 grad(E)=0.211 E(BOND)=20.677 E(ANGL)=18.063 | | E(DIHE)=6.443 E(IMPR)=7.891 E(VDW )=19.924 E(ELEC)=43.824 | | E(HARM)=0.000 E(CDIH)=1.595 E(NCS )=0.000 E(NOE )=4.617 | | E(COUP)=0.000 E(CARB)=0.000 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)=-11672.428 E(kin)=2967.614 temperature=201.780 | | Etotal =-14640.042 grad(E)=22.379 E(BOND)=1284.725 E(ANGL)=894.075 | | E(DIHE)=2270.553 E(IMPR)=187.098 E(VDW )=1194.699 E(ELEC)=-20529.696 | | E(HARM)=0.000 E(CDIH)=5.804 E(NCS )=0.000 E(NOE )=52.699 | | 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 100 steps ----------------------- | E(kin)+E(total)=120.811 E(kin)=28.523 temperature=1.939 | | Etotal =105.875 grad(E)=0.344 E(BOND)=25.897 E(ANGL)=25.715 | | E(DIHE)=5.407 E(IMPR)=8.588 E(VDW )=46.745 E(ELEC)=120.068 | | E(HARM)=0.000 E(CDIH)=1.587 E(NCS )=0.000 E(NOE )=4.552 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 631275 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 631954 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 632638 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11903.278 E(kin)=2960.312 temperature=201.283 | | Etotal =-14863.590 grad(E)=21.928 E(BOND)=1243.036 E(ANGL)=836.047 | | E(DIHE)=2264.195 E(IMPR)=199.261 E(VDW )=1186.493 E(ELEC)=-20650.810 | | E(HARM)=0.000 E(CDIH)=3.896 E(NCS )=0.000 E(NOE )=54.291 | | 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)=-11872.434 E(kin)=2953.177 temperature=200.798 | | Etotal =-14825.611 grad(E)=22.047 E(BOND)=1268.993 E(ANGL)=867.860 | | E(DIHE)=2265.988 E(IMPR)=184.294 E(VDW )=1227.479 E(ELEC)=-20695.924 | | E(HARM)=0.000 E(CDIH)=4.685 E(NCS )=0.000 E(NOE )=51.014 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.728 E(kin)=16.197 temperature=1.101 | | Etotal =26.112 grad(E)=0.161 E(BOND)=22.992 E(ANGL)=19.066 | | E(DIHE)=3.019 E(IMPR)=9.219 E(VDW )=28.268 E(ELEC)=37.896 | | E(HARM)=0.000 E(CDIH)=1.134 E(NCS )=0.000 E(NOE )=2.729 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-11739.097 E(kin)=2962.802 temperature=201.452 | | Etotal =-14701.899 grad(E)=22.268 E(BOND)=1279.481 E(ANGL)=885.336 | | E(DIHE)=2269.031 E(IMPR)=186.164 E(VDW )=1205.625 E(ELEC)=-20585.105 | | E(HARM)=0.000 E(CDIH)=5.431 E(NCS )=0.000 E(NOE )=52.138 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=137.458 E(kin)=26.003 temperature=1.768 | | Etotal =123.906 grad(E)=0.335 E(BOND)=26.044 E(ANGL)=26.735 | | E(DIHE)=5.211 E(IMPR)=8.902 E(VDW )=44.293 E(ELEC)=127.397 | | E(HARM)=0.000 E(CDIH)=1.544 E(NCS )=0.000 E(NOE )=4.114 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 633447 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 634133 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 635115 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11896.583 E(kin)=2920.847 temperature=198.600 | | Etotal =-14817.430 grad(E)=21.918 E(BOND)=1281.971 E(ANGL)=860.769 | | E(DIHE)=2264.690 E(IMPR)=189.194 E(VDW )=1378.482 E(ELEC)=-20845.884 | | E(HARM)=0.000 E(CDIH)=1.690 E(NCS )=0.000 E(NOE )=51.659 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11922.594 E(kin)=2939.391 temperature=199.861 | | Etotal =-14861.985 grad(E)=21.948 E(BOND)=1261.380 E(ANGL)=879.768 | | E(DIHE)=2262.217 E(IMPR)=180.078 E(VDW )=1257.201 E(ELEC)=-20759.772 | | E(HARM)=0.000 E(CDIH)=3.836 E(NCS )=0.000 E(NOE )=53.306 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.880 E(kin)=17.029 temperature=1.158 | | Etotal =21.230 grad(E)=0.128 E(BOND)=17.245 E(ANGL)=19.566 | | E(DIHE)=4.176 E(IMPR)=7.273 E(VDW )=61.910 E(ELEC)=62.666 | | E(HARM)=0.000 E(CDIH)=1.258 E(NCS )=0.000 E(NOE )=3.628 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-11784.971 E(kin)=2956.949 temperature=201.055 | | Etotal =-14741.920 grad(E)=22.188 E(BOND)=1274.956 E(ANGL)=883.944 | | E(DIHE)=2267.328 E(IMPR)=184.642 E(VDW )=1218.519 E(ELEC)=-20628.772 | | E(HARM)=0.000 E(CDIH)=5.032 E(NCS )=0.000 E(NOE )=52.430 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=143.227 E(kin)=26.122 temperature=1.776 | | Etotal =128.189 grad(E)=0.328 E(BOND)=25.387 E(ANGL)=25.250 | | E(DIHE)=5.782 E(IMPR)=8.922 E(VDW )=54.114 E(ELEC)=137.385 | | E(HARM)=0.000 E(CDIH)=1.631 E(NCS )=0.000 E(NOE )=4.030 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -13.19457 -17.50676 -15.58669 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 4934 SELRPN: 779 atoms have been selected out of 4934 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 4934 SELRPN: 779 atoms have been selected out of 4934 SELRPN: 779 atoms have been selected out of 4934 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4934 atoms have been selected out of 4934 SELRPN: 4934 atoms have been selected out of 4934 SELRPN: 4934 atoms have been selected out of 4934 SELRPN: 4934 atoms have been selected out of 4934 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 4934 SELRPN: 11 atoms have been selected out of 4934 SELRPN: 11 atoms have been selected out of 4934 SELRPN: 11 atoms have been selected out of 4934 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 4934 SELRPN: 9 atoms have been selected out of 4934 SELRPN: 9 atoms have been selected out of 4934 SELRPN: 9 atoms have been selected out of 4934 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 4934 SELRPN: 6 atoms have been selected out of 4934 SELRPN: 6 atoms have been selected out of 4934 SELRPN: 6 atoms have been selected out of 4934 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 4934 SELRPN: 6 atoms have been selected out of 4934 SELRPN: 6 atoms have been selected out of 4934 SELRPN: 6 atoms have been selected out of 4934 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4934 SELRPN: 101 atoms have been selected out of 4934 SELRPN: 101 atoms have been selected out of 4934 SELRPN: 96 atoms have been selected out of 4934 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4934 SELRPN: 101 atoms have been selected out of 4934 SELRPN: 101 atoms have been selected out of 4934 SELRPN: 101 atoms have been selected out of 4934 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4934 SELRPN: 101 atoms have been selected out of 4934 SELRPN: 101 atoms have been selected out of 4934 SELRPN: 101 atoms have been selected out of 4934 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4934 SELRPN: 101 atoms have been selected out of 4934 SELRPN: 101 atoms have been selected out of 4934 SELRPN: 101 atoms have been selected out of 4934 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4934 SELRPN: 101 atoms have been selected out of 4934 SELRPN: 101 atoms have been selected out of 4934 SELRPN: 101 atoms have been selected out of 4934 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4934 atoms have been selected out of 4934 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4934 atoms have been selected out of 4934 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4934 atoms have been selected out of 4934 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= 14802 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -13.19457 -17.50676 -15.58669 velocity [A/ps] : -0.01578 0.01242 0.02132 ang. mom. [amu A/ps] : -29979.19559-106811.67074 273278.27092 kin. ener. [Kcal/mol] : 0.25286 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -13.19457 -17.50676 -15.58669 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)=-12256.655 E(kin)=2539.519 temperature=172.672 | | Etotal =-14796.173 grad(E)=21.972 E(BOND)=1264.900 E(ANGL)=892.017 | | E(DIHE)=2264.690 E(IMPR)=196.273 E(VDW )=1378.482 E(ELEC)=-20845.884 | | E(HARM)=0.000 E(CDIH)=1.690 E(NCS )=0.000 E(NOE )=51.659 | | 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 635145 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 635154 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12680.994 E(kin)=2613.032 temperature=177.670 | | Etotal =-15294.026 grad(E)=20.555 E(BOND)=1191.316 E(ANGL)=752.351 | | E(DIHE)=2258.328 E(IMPR)=184.494 E(VDW )=1236.806 E(ELEC)=-20971.327 | | E(HARM)=0.000 E(CDIH)=2.167 E(NCS )=0.000 E(NOE )=51.839 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12494.118 E(kin)=2626.959 temperature=178.617 | | Etotal =-15121.076 grad(E)=20.997 E(BOND)=1209.454 E(ANGL)=808.092 | | E(DIHE)=2263.775 E(IMPR)=177.259 E(VDW )=1291.209 E(ELEC)=-20929.654 | | E(HARM)=0.000 E(CDIH)=4.782 E(NCS )=0.000 E(NOE )=54.006 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=136.586 E(kin)=28.481 temperature=1.937 | | Etotal =127.389 grad(E)=0.378 E(BOND)=21.816 E(ANGL)=32.664 | | E(DIHE)=3.913 E(IMPR)=7.251 E(VDW )=36.766 E(ELEC)=54.132 | | E(HARM)=0.000 E(CDIH)=1.298 E(NCS )=0.000 E(NOE )=5.348 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 635368 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 635858 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 636475 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12725.879 E(kin)=2589.077 temperature=176.041 | | Etotal =-15314.956 grad(E)=20.330 E(BOND)=1212.258 E(ANGL)=782.833 | | E(DIHE)=2265.044 E(IMPR)=167.538 E(VDW )=1313.107 E(ELEC)=-21107.998 | | E(HARM)=0.000 E(CDIH)=7.017 E(NCS )=0.000 E(NOE )=45.243 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12703.280 E(kin)=2578.212 temperature=175.303 | | Etotal =-15281.492 grad(E)=20.598 E(BOND)=1194.811 E(ANGL)=778.560 | | E(DIHE)=2266.594 E(IMPR)=171.318 E(VDW )=1280.806 E(ELEC)=-21030.050 | | E(HARM)=0.000 E(CDIH)=4.787 E(NCS )=0.000 E(NOE )=51.681 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.964 E(kin)=17.275 temperature=1.175 | | Etotal =22.395 grad(E)=0.244 E(BOND)=22.391 E(ANGL)=15.501 | | E(DIHE)=5.080 E(IMPR)=6.625 E(VDW )=36.286 E(ELEC)=62.548 | | E(HARM)=0.000 E(CDIH)=1.464 E(NCS )=0.000 E(NOE )=3.969 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12598.699 E(kin)=2602.585 temperature=176.960 | | Etotal =-15201.284 grad(E)=20.797 E(BOND)=1202.133 E(ANGL)=793.326 | | E(DIHE)=2265.184 E(IMPR)=174.289 E(VDW )=1286.008 E(ELEC)=-20979.852 | | E(HARM)=0.000 E(CDIH)=4.785 E(NCS )=0.000 E(NOE )=52.843 | | 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 100 steps ----------------------- | E(kin)+E(total)=142.650 E(kin)=33.895 temperature=2.305 | | Etotal =121.647 grad(E)=0.376 E(BOND)=23.286 E(ANGL)=29.524 | | E(DIHE)=4.749 E(IMPR)=7.554 E(VDW )=36.895 E(ELEC)=77.079 | | E(HARM)=0.000 E(CDIH)=1.384 E(NCS )=0.000 E(NOE )=4.851 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 636954 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 637708 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12793.426 E(kin)=2590.745 temperature=176.155 | | Etotal =-15384.172 grad(E)=20.154 E(BOND)=1186.196 E(ANGL)=778.726 | | E(DIHE)=2258.211 E(IMPR)=157.369 E(VDW )=1373.574 E(ELEC)=-21196.671 | | E(HARM)=0.000 E(CDIH)=5.496 E(NCS )=0.000 E(NOE )=52.928 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12767.675 E(kin)=2582.202 temperature=175.574 | | Etotal =-15349.877 grad(E)=20.460 E(BOND)=1186.850 E(ANGL)=777.902 | | E(DIHE)=2263.646 E(IMPR)=167.163 E(VDW )=1329.521 E(ELEC)=-21131.399 | | E(HARM)=0.000 E(CDIH)=6.318 E(NCS )=0.000 E(NOE )=50.120 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.065 E(kin)=15.938 temperature=1.084 | | Etotal =19.330 grad(E)=0.200 E(BOND)=23.087 E(ANGL)=12.325 | | E(DIHE)=6.721 E(IMPR)=6.095 E(VDW )=29.109 E(ELEC)=44.308 | | E(HARM)=0.000 E(CDIH)=1.578 E(NCS )=0.000 E(NOE )=5.187 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12655.024 E(kin)=2595.791 temperature=176.498 | | Etotal =-15250.815 grad(E)=20.685 E(BOND)=1197.039 E(ANGL)=788.185 | | E(DIHE)=2264.672 E(IMPR)=171.913 E(VDW )=1300.512 E(ELEC)=-21030.368 | | E(HARM)=0.000 E(CDIH)=5.296 E(NCS )=0.000 E(NOE )=51.936 | | 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 150 steps ----------------------- | E(kin)+E(total)=141.451 E(kin)=30.707 temperature=2.088 | | Etotal =122.051 grad(E)=0.364 E(BOND)=24.312 E(ANGL)=26.165 | | E(DIHE)=5.533 E(IMPR)=7.855 E(VDW )=40.134 E(ELEC)=98.584 | | E(HARM)=0.000 E(CDIH)=1.622 E(NCS )=0.000 E(NOE )=5.128 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 638318 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 639021 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 639569 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12753.030 E(kin)=2583.767 temperature=175.680 | | Etotal =-15336.797 grad(E)=20.385 E(BOND)=1195.830 E(ANGL)=769.277 | | E(DIHE)=2259.419 E(IMPR)=154.769 E(VDW )=1351.963 E(ELEC)=-21125.090 | | E(HARM)=0.000 E(CDIH)=4.581 E(NCS )=0.000 E(NOE )=52.452 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12765.139 E(kin)=2568.859 temperature=174.667 | | Etotal =-15333.998 grad(E)=20.467 E(BOND)=1183.683 E(ANGL)=775.562 | | E(DIHE)=2260.215 E(IMPR)=163.711 E(VDW )=1324.891 E(ELEC)=-21101.390 | | E(HARM)=0.000 E(CDIH)=5.466 E(NCS )=0.000 E(NOE )=53.864 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.935 E(kin)=16.052 temperature=1.091 | | Etotal =17.672 grad(E)=0.180 E(BOND)=29.845 E(ANGL)=15.678 | | E(DIHE)=3.888 E(IMPR)=6.221 E(VDW )=20.512 E(ELEC)=29.373 | | E(HARM)=0.000 E(CDIH)=1.518 E(NCS )=0.000 E(NOE )=2.723 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12682.553 E(kin)=2589.058 temperature=176.040 | | Etotal =-15271.611 grad(E)=20.630 E(BOND)=1193.700 E(ANGL)=785.029 | | E(DIHE)=2263.557 E(IMPR)=169.863 E(VDW )=1306.607 E(ELEC)=-21048.123 | | E(HARM)=0.000 E(CDIH)=5.338 E(NCS )=0.000 E(NOE )=52.418 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=131.611 E(kin)=30.126 temperature=2.048 | | Etotal =112.017 grad(E)=0.342 E(BOND)=26.447 E(ANGL)=24.592 | | E(DIHE)=5.520 E(IMPR)=8.280 E(VDW )=37.745 E(ELEC)=91.927 | | E(HARM)=0.000 E(CDIH)=1.598 E(NCS )=0.000 E(NOE )=4.720 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -13.19457 -17.50676 -15.58669 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 4934 SELRPN: 779 atoms have been selected out of 4934 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 4934 SELRPN: 779 atoms have been selected out of 4934 SELRPN: 779 atoms have been selected out of 4934 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4934 atoms have been selected out of 4934 SELRPN: 4934 atoms have been selected out of 4934 SELRPN: 4934 atoms have been selected out of 4934 SELRPN: 4934 atoms have been selected out of 4934 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 4934 SELRPN: 11 atoms have been selected out of 4934 SELRPN: 11 atoms have been selected out of 4934 SELRPN: 11 atoms have been selected out of 4934 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 4934 SELRPN: 9 atoms have been selected out of 4934 SELRPN: 9 atoms have been selected out of 4934 SELRPN: 9 atoms have been selected out of 4934 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 4934 SELRPN: 6 atoms have been selected out of 4934 SELRPN: 6 atoms have been selected out of 4934 SELRPN: 6 atoms have been selected out of 4934 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 4934 SELRPN: 6 atoms have been selected out of 4934 SELRPN: 6 atoms have been selected out of 4934 SELRPN: 6 atoms have been selected out of 4934 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4934 SELRPN: 101 atoms have been selected out of 4934 SELRPN: 101 atoms have been selected out of 4934 SELRPN: 96 atoms have been selected out of 4934 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4934 SELRPN: 101 atoms have been selected out of 4934 SELRPN: 101 atoms have been selected out of 4934 SELRPN: 101 atoms have been selected out of 4934 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4934 SELRPN: 101 atoms have been selected out of 4934 SELRPN: 101 atoms have been selected out of 4934 SELRPN: 101 atoms have been selected out of 4934 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4934 SELRPN: 101 atoms have been selected out of 4934 SELRPN: 101 atoms have been selected out of 4934 SELRPN: 101 atoms have been selected out of 4934 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4934 SELRPN: 101 atoms have been selected out of 4934 SELRPN: 101 atoms have been selected out of 4934 SELRPN: 101 atoms have been selected out of 4934 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4934 atoms have been selected out of 4934 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4934 atoms have been selected out of 4934 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4934 atoms have been selected out of 4934 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= 14802 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -13.19457 -17.50676 -15.58669 velocity [A/ps] : -0.01030 0.02278 -0.00180 ang. mom. [amu A/ps] : 66243.60329 107467.95518-147698.17412 kin. ener. [Kcal/mol] : 0.18519 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -13.19457 -17.50676 -15.58669 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)=-13082.752 E(kin)=2229.098 temperature=151.565 | | Etotal =-15311.850 grad(E)=20.498 E(BOND)=1187.697 E(ANGL)=795.753 | | E(DIHE)=2259.419 E(IMPR)=161.374 E(VDW )=1351.963 E(ELEC)=-21125.090 | | E(HARM)=0.000 E(CDIH)=4.581 E(NCS )=0.000 E(NOE )=52.452 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 640048 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 639702 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13538.261 E(kin)=2219.722 temperature=150.928 | | Etotal =-15757.983 grad(E)=19.301 E(BOND)=1114.625 E(ANGL)=708.084 | | E(DIHE)=2250.155 E(IMPR)=156.315 E(VDW )=1361.739 E(ELEC)=-21398.894 | | E(HARM)=0.000 E(CDIH)=5.400 E(NCS )=0.000 E(NOE )=44.592 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13357.658 E(kin)=2261.579 temperature=153.774 | | Etotal =-15619.237 grad(E)=19.668 E(BOND)=1126.828 E(ANGL)=728.499 | | E(DIHE)=2254.805 E(IMPR)=156.885 E(VDW )=1321.614 E(ELEC)=-21264.669 | | E(HARM)=0.000 E(CDIH)=6.062 E(NCS )=0.000 E(NOE )=50.739 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=141.387 E(kin)=27.186 temperature=1.849 | | Etotal =122.021 grad(E)=0.332 E(BOND)=24.550 E(ANGL)=22.437 | | E(DIHE)=2.701 E(IMPR)=5.035 E(VDW )=15.715 E(ELEC)=96.428 | | E(HARM)=0.000 E(CDIH)=0.991 E(NCS )=0.000 E(NOE )=3.915 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 639903 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 639754 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13591.187 E(kin)=2206.345 temperature=150.018 | | Etotal =-15797.532 grad(E)=19.078 E(BOND)=1110.220 E(ANGL)=700.947 | | E(DIHE)=2254.698 E(IMPR)=151.515 E(VDW )=1356.845 E(ELEC)=-21426.208 | | E(HARM)=0.000 E(CDIH)=7.966 E(NCS )=0.000 E(NOE )=46.485 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13541.830 E(kin)=2211.935 temperature=150.398 | | Etotal =-15753.766 grad(E)=19.288 E(BOND)=1108.741 E(ANGL)=704.051 | | E(DIHE)=2254.153 E(IMPR)=154.592 E(VDW )=1383.885 E(ELEC)=-21414.164 | | E(HARM)=0.000 E(CDIH)=4.935 E(NCS )=0.000 E(NOE )=50.041 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.509 E(kin)=19.013 temperature=1.293 | | Etotal =31.726 grad(E)=0.119 E(BOND)=23.292 E(ANGL)=9.040 | | E(DIHE)=4.100 E(IMPR)=4.403 E(VDW )=24.174 E(ELEC)=30.272 | | E(HARM)=0.000 E(CDIH)=1.377 E(NCS )=0.000 E(NOE )=5.078 | | 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)=-13449.744 E(kin)=2236.757 temperature=152.086 | | Etotal =-15686.501 grad(E)=19.478 E(BOND)=1117.785 E(ANGL)=716.275 | | E(DIHE)=2254.479 E(IMPR)=155.738 E(VDW )=1352.750 E(ELEC)=-21339.417 | | E(HARM)=0.000 E(CDIH)=5.498 E(NCS )=0.000 E(NOE )=50.390 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=136.771 E(kin)=34.153 temperature=2.322 | | Etotal =111.680 grad(E)=0.313 E(BOND)=25.581 E(ANGL)=21.024 | | E(DIHE)=3.487 E(IMPR)=4.867 E(VDW )=37.217 E(ELEC)=103.414 | | E(HARM)=0.000 E(CDIH)=1.326 E(NCS )=0.000 E(NOE )=4.547 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 639953 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 640381 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 640829 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13612.930 E(kin)=2192.582 temperature=149.082 | | Etotal =-15805.512 grad(E)=19.579 E(BOND)=1103.890 E(ANGL)=692.168 | | E(DIHE)=2249.599 E(IMPR)=167.860 E(VDW )=1371.551 E(ELEC)=-21439.896 | | E(HARM)=0.000 E(CDIH)=2.839 E(NCS )=0.000 E(NOE )=46.478 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13598.315 E(kin)=2209.375 temperature=150.224 | | Etotal =-15807.691 grad(E)=19.194 E(BOND)=1108.890 E(ANGL)=699.372 | | E(DIHE)=2254.925 E(IMPR)=153.901 E(VDW )=1381.240 E(ELEC)=-21463.274 | | E(HARM)=0.000 E(CDIH)=5.981 E(NCS )=0.000 E(NOE )=51.274 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.614 E(kin)=15.375 temperature=1.045 | | Etotal =23.159 grad(E)=0.233 E(BOND)=23.587 E(ANGL)=14.243 | | E(DIHE)=3.547 E(IMPR)=5.787 E(VDW )=12.430 E(ELEC)=32.662 | | E(HARM)=0.000 E(CDIH)=1.424 E(NCS )=0.000 E(NOE )=5.167 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13499.268 E(kin)=2227.630 temperature=151.465 | | Etotal =-15726.898 grad(E)=19.384 E(BOND)=1114.820 E(ANGL)=710.641 | | E(DIHE)=2254.628 E(IMPR)=155.126 E(VDW )=1362.246 E(ELEC)=-21380.702 | | E(HARM)=0.000 E(CDIH)=5.659 E(NCS )=0.000 E(NOE )=50.685 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=132.167 E(kin)=31.984 temperature=2.175 | | Etotal =108.432 grad(E)=0.319 E(BOND)=25.284 E(ANGL)=20.634 | | E(DIHE)=3.514 E(IMPR)=5.263 E(VDW )=33.989 E(ELEC)=104.376 | | E(HARM)=0.000 E(CDIH)=1.378 E(NCS )=0.000 E(NOE )=4.781 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 641771 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 642503 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13651.832 E(kin)=2193.476 temperature=149.143 | | Etotal =-15845.308 grad(E)=19.383 E(BOND)=1082.266 E(ANGL)=708.912 | | E(DIHE)=2251.922 E(IMPR)=154.563 E(VDW )=1426.094 E(ELEC)=-21526.699 | | E(HARM)=0.000 E(CDIH)=3.611 E(NCS )=0.000 E(NOE )=54.023 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13631.926 E(kin)=2210.939 temperature=150.330 | | Etotal =-15842.865 grad(E)=19.086 E(BOND)=1098.036 E(ANGL)=696.220 | | E(DIHE)=2251.189 E(IMPR)=155.728 E(VDW )=1401.669 E(ELEC)=-21500.500 | | E(HARM)=0.000 E(CDIH)=4.975 E(NCS )=0.000 E(NOE )=49.818 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.124 E(kin)=16.291 temperature=1.108 | | Etotal =19.829 grad(E)=0.299 E(BOND)=25.087 E(ANGL)=16.977 | | E(DIHE)=2.425 E(IMPR)=4.577 E(VDW )=13.094 E(ELEC)=38.049 | | E(HARM)=0.000 E(CDIH)=1.392 E(NCS )=0.000 E(NOE )=3.319 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13532.433 E(kin)=2223.457 temperature=151.182 | | Etotal =-15755.890 grad(E)=19.309 E(BOND)=1110.624 E(ANGL)=707.035 | | E(DIHE)=2253.768 E(IMPR)=155.277 E(VDW )=1372.102 E(ELEC)=-21410.652 | | E(HARM)=0.000 E(CDIH)=5.488 E(NCS )=0.000 E(NOE )=50.468 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=128.130 E(kin)=29.763 temperature=2.024 | | Etotal =106.948 grad(E)=0.339 E(BOND)=26.261 E(ANGL)=20.746 | | E(DIHE)=3.598 E(IMPR)=5.107 E(VDW )=34.651 E(ELEC)=105.941 | | E(HARM)=0.000 E(CDIH)=1.413 E(NCS )=0.000 E(NOE )=4.476 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -13.19457 -17.50676 -15.58669 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 4934 SELRPN: 779 atoms have been selected out of 4934 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 4934 SELRPN: 779 atoms have been selected out of 4934 SELRPN: 779 atoms have been selected out of 4934 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4934 atoms have been selected out of 4934 SELRPN: 4934 atoms have been selected out of 4934 SELRPN: 4934 atoms have been selected out of 4934 SELRPN: 4934 atoms have been selected out of 4934 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 4934 SELRPN: 11 atoms have been selected out of 4934 SELRPN: 11 atoms have been selected out of 4934 SELRPN: 11 atoms have been selected out of 4934 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 4934 SELRPN: 9 atoms have been selected out of 4934 SELRPN: 9 atoms have been selected out of 4934 SELRPN: 9 atoms have been selected out of 4934 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 4934 SELRPN: 6 atoms have been selected out of 4934 SELRPN: 6 atoms have been selected out of 4934 SELRPN: 6 atoms have been selected out of 4934 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 4934 SELRPN: 6 atoms have been selected out of 4934 SELRPN: 6 atoms have been selected out of 4934 SELRPN: 6 atoms have been selected out of 4934 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4934 SELRPN: 101 atoms have been selected out of 4934 SELRPN: 101 atoms have been selected out of 4934 SELRPN: 96 atoms have been selected out of 4934 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4934 SELRPN: 101 atoms have been selected out of 4934 SELRPN: 101 atoms have been selected out of 4934 SELRPN: 101 atoms have been selected out of 4934 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4934 SELRPN: 101 atoms have been selected out of 4934 SELRPN: 101 atoms have been selected out of 4934 SELRPN: 101 atoms have been selected out of 4934 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4934 SELRPN: 101 atoms have been selected out of 4934 SELRPN: 101 atoms have been selected out of 4934 SELRPN: 101 atoms have been selected out of 4934 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4934 SELRPN: 101 atoms have been selected out of 4934 SELRPN: 101 atoms have been selected out of 4934 SELRPN: 101 atoms have been selected out of 4934 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4934 atoms have been selected out of 4934 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4934 atoms have been selected out of 4934 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4934 atoms have been selected out of 4934 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= 14802 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -13.19457 -17.50676 -15.58669 velocity [A/ps] : 0.01597 -0.01367 -0.00272 ang. mom. [amu A/ps] : 7078.81437 149056.35020 134636.21249 kin. ener. [Kcal/mol] : 0.13243 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -13.19457 -17.50676 -15.58669 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)=-13972.824 E(kin)=1840.996 temperature=125.177 | | Etotal =-15813.820 grad(E)=19.551 E(BOND)=1082.266 E(ANGL)=734.796 | | E(DIHE)=2251.922 E(IMPR)=160.167 E(VDW )=1426.094 E(ELEC)=-21526.699 | | E(HARM)=0.000 E(CDIH)=3.611 E(NCS )=0.000 E(NOE )=54.023 | | 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 642302 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 642178 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14339.429 E(kin)=1849.594 temperature=125.761 | | Etotal =-16189.023 grad(E)=18.156 E(BOND)=1022.834 E(ANGL)=630.975 | | E(DIHE)=2252.719 E(IMPR)=149.771 E(VDW )=1406.947 E(ELEC)=-21705.446 | | E(HARM)=0.000 E(CDIH)=4.507 E(NCS )=0.000 E(NOE )=48.670 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14209.843 E(kin)=1883.072 temperature=128.037 | | Etotal =-16092.915 grad(E)=18.275 E(BOND)=1045.627 E(ANGL)=651.573 | | E(DIHE)=2249.550 E(IMPR)=144.322 E(VDW )=1392.101 E(ELEC)=-21631.606 | | E(HARM)=0.000 E(CDIH)=4.330 E(NCS )=0.000 E(NOE )=51.188 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=115.407 E(kin)=30.747 temperature=2.091 | | Etotal =95.774 grad(E)=0.367 E(BOND)=23.281 E(ANGL)=31.693 | | E(DIHE)=3.054 E(IMPR)=4.810 E(VDW )=12.740 E(ELEC)=55.099 | | E(HARM)=0.000 E(CDIH)=0.889 E(NCS )=0.000 E(NOE )=3.241 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 642064 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 642607 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14406.127 E(kin)=1846.330 temperature=125.539 | | Etotal =-16252.457 grad(E)=17.894 E(BOND)=1023.534 E(ANGL)=641.416 | | E(DIHE)=2254.261 E(IMPR)=135.725 E(VDW )=1506.334 E(ELEC)=-21867.811 | | E(HARM)=0.000 E(CDIH)=3.657 E(NCS )=0.000 E(NOE )=50.427 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14370.526 E(kin)=1846.474 temperature=125.549 | | Etotal =-16217.000 grad(E)=17.901 E(BOND)=1028.852 E(ANGL)=625.513 | | E(DIHE)=2255.856 E(IMPR)=140.834 E(VDW )=1454.587 E(ELEC)=-21777.656 | | E(HARM)=0.000 E(CDIH)=4.553 E(NCS )=0.000 E(NOE )=50.461 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.211 E(kin)=14.966 temperature=1.018 | | Etotal =22.204 grad(E)=0.200 E(BOND)=12.651 E(ANGL)=15.625 | | E(DIHE)=2.104 E(IMPR)=5.337 E(VDW )=18.317 E(ELEC)=34.805 | | E(HARM)=0.000 E(CDIH)=1.122 E(NCS )=0.000 E(NOE )=1.962 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14290.184 E(kin)=1864.773 temperature=126.793 | | Etotal =-16154.957 grad(E)=18.088 E(BOND)=1037.239 E(ANGL)=638.543 | | E(DIHE)=2252.703 E(IMPR)=142.578 E(VDW )=1423.344 E(ELEC)=-21704.631 | | E(HARM)=0.000 E(CDIH)=4.442 E(NCS )=0.000 E(NOE )=50.824 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=114.957 E(kin)=30.324 temperature=2.062 | | Etotal =93.178 grad(E)=0.350 E(BOND)=20.527 E(ANGL)=28.180 | | E(DIHE)=4.101 E(IMPR)=5.371 E(VDW )=35.000 E(ELEC)=86.350 | | E(HARM)=0.000 E(CDIH)=1.019 E(NCS )=0.000 E(NOE )=2.703 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 642875 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 643427 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14448.098 E(kin)=1859.156 temperature=126.411 | | Etotal =-16307.254 grad(E)=17.550 E(BOND)=1022.721 E(ANGL)=622.018 | | E(DIHE)=2252.225 E(IMPR)=141.615 E(VDW )=1532.177 E(ELEC)=-21919.053 | | E(HARM)=0.000 E(CDIH)=3.176 E(NCS )=0.000 E(NOE )=37.867 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-14433.593 E(kin)=1843.345 temperature=125.336 | | Etotal =-16276.938 grad(E)=17.768 E(BOND)=1022.214 E(ANGL)=618.248 | | E(DIHE)=2253.962 E(IMPR)=137.536 E(VDW )=1533.717 E(ELEC)=-21894.053 | | E(HARM)=0.000 E(CDIH)=4.152 E(NCS )=0.000 E(NOE )=47.286 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.530 E(kin)=14.222 temperature=0.967 | | Etotal =15.825 grad(E)=0.175 E(BOND)=17.035 E(ANGL)=10.463 | | E(DIHE)=3.390 E(IMPR)=4.084 E(VDW )=10.313 E(ELEC)=25.631 | | E(HARM)=0.000 E(CDIH)=1.161 E(NCS )=0.000 E(NOE )=4.190 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14337.987 E(kin)=1857.630 temperature=126.308 | | Etotal =-16195.618 grad(E)=17.981 E(BOND)=1032.231 E(ANGL)=631.778 | | E(DIHE)=2253.123 E(IMPR)=140.898 E(VDW )=1460.135 E(ELEC)=-21767.772 | | E(HARM)=0.000 E(CDIH)=4.345 E(NCS )=0.000 E(NOE )=49.645 | | 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 150 steps ----------------------- | E(kin)+E(total)=115.833 E(kin)=27.973 temperature=1.902 | | Etotal =95.802 grad(E)=0.338 E(BOND)=20.684 E(ANGL)=25.640 | | E(DIHE)=3.924 E(IMPR)=5.518 E(VDW )=59.660 E(ELEC)=114.732 | | E(HARM)=0.000 E(CDIH)=1.077 E(NCS )=0.000 E(NOE )=3.675 | | 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 643905 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 644887 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14415.674 E(kin)=1845.499 temperature=125.483 | | Etotal =-16261.173 grad(E)=17.695 E(BOND)=1028.500 E(ANGL)=618.453 | | E(DIHE)=2243.906 E(IMPR)=155.405 E(VDW )=1476.187 E(ELEC)=-21844.836 | | E(HARM)=0.000 E(CDIH)=4.389 E(NCS )=0.000 E(NOE )=56.823 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14435.596 E(kin)=1834.396 temperature=124.728 | | Etotal =-16269.992 grad(E)=17.772 E(BOND)=1020.551 E(ANGL)=626.379 | | E(DIHE)=2252.752 E(IMPR)=145.051 E(VDW )=1474.499 E(ELEC)=-21844.169 | | E(HARM)=0.000 E(CDIH)=4.105 E(NCS )=0.000 E(NOE )=50.838 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.001 E(kin)=13.528 temperature=0.920 | | Etotal =17.694 grad(E)=0.126 E(BOND)=17.176 E(ANGL)=12.630 | | E(DIHE)=3.978 E(IMPR)=6.459 E(VDW )=18.447 E(ELEC)=28.939 | | E(HARM)=0.000 E(CDIH)=0.953 E(NCS )=0.000 E(NOE )=3.969 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14362.390 E(kin)=1851.822 temperature=125.913 | | Etotal =-16214.211 grad(E)=17.929 E(BOND)=1029.311 E(ANGL)=630.428 | | E(DIHE)=2253.030 E(IMPR)=141.936 E(VDW )=1463.726 E(ELEC)=-21786.871 | | E(HARM)=0.000 E(CDIH)=4.285 E(NCS )=0.000 E(NOE )=49.943 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=109.020 E(kin)=27.089 temperature=1.842 | | Etotal =89.437 grad(E)=0.313 E(BOND)=20.499 E(ANGL)=23.204 | | E(DIHE)=3.940 E(IMPR)=6.041 E(VDW )=52.851 E(ELEC)=105.718 | | E(HARM)=0.000 E(CDIH)=1.052 E(NCS )=0.000 E(NOE )=3.786 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -13.19457 -17.50676 -15.58669 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 4934 SELRPN: 779 atoms have been selected out of 4934 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 4934 SELRPN: 779 atoms have been selected out of 4934 SELRPN: 779 atoms have been selected out of 4934 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4934 atoms have been selected out of 4934 SELRPN: 4934 atoms have been selected out of 4934 SELRPN: 4934 atoms have been selected out of 4934 SELRPN: 4934 atoms have been selected out of 4934 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 4934 SELRPN: 11 atoms have been selected out of 4934 SELRPN: 11 atoms have been selected out of 4934 SELRPN: 11 atoms have been selected out of 4934 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 4934 SELRPN: 9 atoms have been selected out of 4934 SELRPN: 9 atoms have been selected out of 4934 SELRPN: 9 atoms have been selected out of 4934 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 4934 SELRPN: 6 atoms have been selected out of 4934 SELRPN: 6 atoms have been selected out of 4934 SELRPN: 6 atoms have been selected out of 4934 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 4934 SELRPN: 6 atoms have been selected out of 4934 SELRPN: 6 atoms have been selected out of 4934 SELRPN: 6 atoms have been selected out of 4934 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4934 SELRPN: 101 atoms have been selected out of 4934 SELRPN: 101 atoms have been selected out of 4934 SELRPN: 96 atoms have been selected out of 4934 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4934 SELRPN: 101 atoms have been selected out of 4934 SELRPN: 101 atoms have been selected out of 4934 SELRPN: 101 atoms have been selected out of 4934 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4934 SELRPN: 101 atoms have been selected out of 4934 SELRPN: 101 atoms have been selected out of 4934 SELRPN: 101 atoms have been selected out of 4934 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4934 SELRPN: 101 atoms have been selected out of 4934 SELRPN: 101 atoms have been selected out of 4934 SELRPN: 101 atoms have been selected out of 4934 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4934 SELRPN: 101 atoms have been selected out of 4934 SELRPN: 101 atoms have been selected out of 4934 SELRPN: 101 atoms have been selected out of 4934 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4934 atoms have been selected out of 4934 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4934 atoms have been selected out of 4934 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4934 atoms have been selected out of 4934 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= 14802 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -13.19457 -17.50676 -15.58669 velocity [A/ps] : -0.00269 -0.00978 -0.01334 ang. mom. [amu A/ps] : -31570.63270-129796.39161 24842.22843 kin. ener. [Kcal/mol] : 0.08282 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -13.19457 -17.50676 -15.58669 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)=-14789.140 E(kin)=1451.938 temperature=98.723 | | Etotal =-16241.078 grad(E)=17.803 E(BOND)=1028.500 E(ANGL)=638.548 | | E(DIHE)=2243.906 E(IMPR)=155.405 E(VDW )=1476.187 E(ELEC)=-21844.836 | | E(HARM)=0.000 E(CDIH)=4.389 E(NCS )=0.000 E(NOE )=56.823 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 645399 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15187.232 E(kin)=1497.821 temperature=101.843 | | Etotal =-16685.053 grad(E)=15.889 E(BOND)=930.560 E(ANGL)=531.460 | | E(DIHE)=2240.749 E(IMPR)=130.652 E(VDW )=1579.676 E(ELEC)=-22147.258 | | E(HARM)=0.000 E(CDIH)=4.238 E(NCS )=0.000 E(NOE )=44.870 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15024.490 E(kin)=1519.881 temperature=103.343 | | Etotal =-16544.371 grad(E)=16.390 E(BOND)=960.390 E(ANGL)=559.624 | | E(DIHE)=2244.549 E(IMPR)=135.384 E(VDW )=1495.940 E(ELEC)=-21995.229 | | E(HARM)=0.000 E(CDIH)=4.565 E(NCS )=0.000 E(NOE )=50.404 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=123.316 E(kin)=25.796 temperature=1.754 | | Etotal =109.274 grad(E)=0.431 E(BOND)=18.092 E(ANGL)=22.908 | | E(DIHE)=3.692 E(IMPR)=6.039 E(VDW )=37.672 E(ELEC)=102.094 | | E(HARM)=0.000 E(CDIH)=0.789 E(NCS )=0.000 E(NOE )=3.193 | | 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 646107 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 646463 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15252.695 E(kin)=1480.400 temperature=100.658 | | Etotal =-16733.095 grad(E)=15.474 E(BOND)=933.510 E(ANGL)=526.937 | | E(DIHE)=2243.758 E(IMPR)=119.466 E(VDW )=1579.603 E(ELEC)=-22189.764 | | E(HARM)=0.000 E(CDIH)=3.311 E(NCS )=0.000 E(NOE )=50.083 | | 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)=-15226.513 E(kin)=1477.930 temperature=100.490 | | Etotal =-16704.443 grad(E)=15.871 E(BOND)=938.145 E(ANGL)=537.074 | | E(DIHE)=2246.285 E(IMPR)=123.765 E(VDW )=1614.412 E(ELEC)=-22216.180 | | E(HARM)=0.000 E(CDIH)=4.191 E(NCS )=0.000 E(NOE )=47.865 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.629 E(kin)=15.179 temperature=1.032 | | Etotal =21.632 grad(E)=0.273 E(BOND)=11.736 E(ANGL)=11.780 | | E(DIHE)=4.323 E(IMPR)=5.517 E(VDW )=15.333 E(ELEC)=22.452 | | E(HARM)=0.000 E(CDIH)=0.933 E(NCS )=0.000 E(NOE )=3.713 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-15125.502 E(kin)=1498.906 temperature=101.916 | | Etotal =-16624.407 grad(E)=16.130 E(BOND)=949.267 E(ANGL)=548.349 | | E(DIHE)=2245.417 E(IMPR)=129.575 E(VDW )=1555.176 E(ELEC)=-22105.704 | | E(HARM)=0.000 E(CDIH)=4.378 E(NCS )=0.000 E(NOE )=49.135 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=134.023 E(kin)=29.798 temperature=2.026 | | Etotal =112.295 grad(E)=0.445 E(BOND)=18.874 E(ANGL)=21.422 | | E(DIHE)=4.112 E(IMPR)=8.198 E(VDW )=65.848 E(ELEC)=132.923 | | E(HARM)=0.000 E(CDIH)=0.884 E(NCS )=0.000 E(NOE )=3.688 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 647148 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 647499 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15237.261 E(kin)=1476.378 temperature=100.385 | | Etotal =-16713.639 grad(E)=15.918 E(BOND)=945.104 E(ANGL)=541.975 | | E(DIHE)=2251.095 E(IMPR)=119.861 E(VDW )=1549.568 E(ELEC)=-22175.232 | | E(HARM)=0.000 E(CDIH)=3.406 E(NCS )=0.000 E(NOE )=50.584 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15246.664 E(kin)=1469.330 temperature=99.906 | | Etotal =-16715.994 grad(E)=15.837 E(BOND)=944.282 E(ANGL)=535.519 | | E(DIHE)=2247.822 E(IMPR)=122.183 E(VDW )=1573.835 E(ELEC)=-22196.267 | | E(HARM)=0.000 E(CDIH)=4.291 E(NCS )=0.000 E(NOE )=52.342 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.407 E(kin)=12.050 temperature=0.819 | | Etotal =13.040 grad(E)=0.181 E(BOND)=12.414 E(ANGL)=9.459 | | E(DIHE)=3.234 E(IMPR)=3.854 E(VDW )=9.967 E(ELEC)=15.146 | | E(HARM)=0.000 E(CDIH)=1.090 E(NCS )=0.000 E(NOE )=3.604 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-15165.889 E(kin)=1489.047 temperature=101.246 | | Etotal =-16654.936 grad(E)=16.032 E(BOND)=947.605 E(ANGL)=544.072 | | E(DIHE)=2246.219 E(IMPR)=127.111 E(VDW )=1561.396 E(ELEC)=-22135.892 | | E(HARM)=0.000 E(CDIH)=4.349 E(NCS )=0.000 E(NOE )=50.204 | | 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 150 steps ----------------------- | E(kin)+E(total)=123.478 E(kin)=28.891 temperature=1.964 | | Etotal =101.624 grad(E)=0.402 E(BOND)=17.157 E(ANGL)=19.296 | | E(DIHE)=4.006 E(IMPR)=7.867 E(VDW )=54.783 E(ELEC)=116.953 | | E(HARM)=0.000 E(CDIH)=0.958 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 648356 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 649095 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15251.703 E(kin)=1456.569 temperature=99.038 | | Etotal =-16708.273 grad(E)=16.028 E(BOND)=958.954 E(ANGL)=565.038 | | E(DIHE)=2250.969 E(IMPR)=122.205 E(VDW )=1569.090 E(ELEC)=-22229.273 | | E(HARM)=0.000 E(CDIH)=3.600 E(NCS )=0.000 E(NOE )=51.144 | | 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)=-15248.173 E(kin)=1472.071 temperature=100.092 | | Etotal =-16720.244 grad(E)=15.829 E(BOND)=938.656 E(ANGL)=540.961 | | E(DIHE)=2249.642 E(IMPR)=123.870 E(VDW )=1537.159 E(ELEC)=-22163.974 | | E(HARM)=0.000 E(CDIH)=3.326 E(NCS )=0.000 E(NOE )=50.117 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.502 E(kin)=10.579 temperature=0.719 | | Etotal =11.404 grad(E)=0.165 E(BOND)=11.602 E(ANGL)=12.237 | | E(DIHE)=2.970 E(IMPR)=3.825 E(VDW )=16.169 E(ELEC)=25.161 | | E(HARM)=0.000 E(CDIH)=0.692 E(NCS )=0.000 E(NOE )=2.759 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-15186.460 E(kin)=1484.803 temperature=100.958 | | Etotal =-16671.263 grad(E)=15.981 E(BOND)=945.368 E(ANGL)=543.294 | | E(DIHE)=2247.074 E(IMPR)=126.301 E(VDW )=1555.336 E(ELEC)=-22142.913 | | E(HARM)=0.000 E(CDIH)=4.093 E(NCS )=0.000 E(NOE )=50.182 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=112.748 E(kin)=26.609 temperature=1.809 | | Etotal =92.617 grad(E)=0.369 E(BOND)=16.415 E(ANGL)=17.847 | | E(DIHE)=4.054 E(IMPR)=7.215 E(VDW )=49.258 E(ELEC)=102.784 | | E(HARM)=0.000 E(CDIH)=1.003 E(NCS )=0.000 E(NOE )=3.697 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -13.19457 -17.50676 -15.58669 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 4934 SELRPN: 779 atoms have been selected out of 4934 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 4934 SELRPN: 779 atoms have been selected out of 4934 SELRPN: 779 atoms have been selected out of 4934 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4934 atoms have been selected out of 4934 SELRPN: 4934 atoms have been selected out of 4934 SELRPN: 4934 atoms have been selected out of 4934 SELRPN: 4934 atoms have been selected out of 4934 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 4934 SELRPN: 11 atoms have been selected out of 4934 SELRPN: 11 atoms have been selected out of 4934 SELRPN: 11 atoms have been selected out of 4934 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 4934 SELRPN: 9 atoms have been selected out of 4934 SELRPN: 9 atoms have been selected out of 4934 SELRPN: 9 atoms have been selected out of 4934 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 4934 SELRPN: 6 atoms have been selected out of 4934 SELRPN: 6 atoms have been selected out of 4934 SELRPN: 6 atoms have been selected out of 4934 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 4934 SELRPN: 6 atoms have been selected out of 4934 SELRPN: 6 atoms have been selected out of 4934 SELRPN: 6 atoms have been selected out of 4934 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4934 SELRPN: 101 atoms have been selected out of 4934 SELRPN: 101 atoms have been selected out of 4934 SELRPN: 96 atoms have been selected out of 4934 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4934 SELRPN: 101 atoms have been selected out of 4934 SELRPN: 101 atoms have been selected out of 4934 SELRPN: 101 atoms have been selected out of 4934 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4934 SELRPN: 101 atoms have been selected out of 4934 SELRPN: 101 atoms have been selected out of 4934 SELRPN: 101 atoms have been selected out of 4934 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4934 SELRPN: 101 atoms have been selected out of 4934 SELRPN: 101 atoms have been selected out of 4934 SELRPN: 101 atoms have been selected out of 4934 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4934 SELRPN: 101 atoms have been selected out of 4934 SELRPN: 101 atoms have been selected out of 4934 SELRPN: 101 atoms have been selected out of 4934 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4934 atoms have been selected out of 4934 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4934 atoms have been selected out of 4934 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4934 atoms have been selected out of 4934 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= 14802 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -13.19457 -17.50676 -15.58669 velocity [A/ps] : -0.00432 -0.00355 -0.00399 ang. mom. [amu A/ps] : -4196.07860 -6530.77788 103358.32509 kin. ener. [Kcal/mol] : 0.01390 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -13.19457 -17.50676 -15.58669 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)=-15601.787 E(kin)=1106.486 temperature=75.234 | | Etotal =-16708.273 grad(E)=16.028 E(BOND)=958.954 E(ANGL)=565.038 | | E(DIHE)=2250.969 E(IMPR)=122.205 E(VDW )=1569.090 E(ELEC)=-22229.273 | | E(HARM)=0.000 E(CDIH)=3.600 E(NCS )=0.000 E(NOE )=51.144 | | 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 650001 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16006.201 E(kin)=1118.973 temperature=76.083 | | Etotal =-17125.174 grad(E)=13.826 E(BOND)=867.193 E(ANGL)=448.656 | | E(DIHE)=2244.847 E(IMPR)=112.735 E(VDW )=1593.511 E(ELEC)=-22443.044 | | E(HARM)=0.000 E(CDIH)=2.751 E(NCS )=0.000 E(NOE )=48.176 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15860.782 E(kin)=1152.231 temperature=78.345 | | Etotal =-17013.013 grad(E)=14.249 E(BOND)=871.378 E(ANGL)=476.800 | | E(DIHE)=2246.660 E(IMPR)=115.062 E(VDW )=1557.858 E(ELEC)=-22333.413 | | E(HARM)=0.000 E(CDIH)=3.037 E(NCS )=0.000 E(NOE )=49.605 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=123.976 E(kin)=29.418 temperature=2.000 | | Etotal =101.724 grad(E)=0.471 E(BOND)=16.772 E(ANGL)=29.321 | | E(DIHE)=2.512 E(IMPR)=2.989 E(VDW )=13.650 E(ELEC)=64.723 | | E(HARM)=0.000 E(CDIH)=0.712 E(NCS )=0.000 E(NOE )=2.700 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 650330 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 650778 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16066.632 E(kin)=1101.698 temperature=74.909 | | Etotal =-17168.330 grad(E)=13.505 E(BOND)=856.670 E(ANGL)=450.358 | | E(DIHE)=2239.283 E(IMPR)=113.059 E(VDW )=1670.122 E(ELEC)=-22550.063 | | E(HARM)=0.000 E(CDIH)=2.838 E(NCS )=0.000 E(NOE )=49.403 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16039.577 E(kin)=1109.649 temperature=75.449 | | Etotal =-17149.226 grad(E)=13.728 E(BOND)=864.357 E(ANGL)=454.050 | | E(DIHE)=2242.472 E(IMPR)=108.758 E(VDW )=1654.388 E(ELEC)=-22525.056 | | E(HARM)=0.000 E(CDIH)=3.138 E(NCS )=0.000 E(NOE )=48.668 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.502 E(kin)=11.967 temperature=0.814 | | Etotal =22.526 grad(E)=0.168 E(BOND)=13.424 E(ANGL)=8.868 | | E(DIHE)=2.147 E(IMPR)=3.930 E(VDW )=22.695 E(ELEC)=39.132 | | E(HARM)=0.000 E(CDIH)=0.790 E(NCS )=0.000 E(NOE )=2.860 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-15950.180 E(kin)=1130.940 temperature=76.897 | | Etotal =-17081.119 grad(E)=13.989 E(BOND)=867.867 E(ANGL)=465.425 | | E(DIHE)=2244.566 E(IMPR)=111.910 E(VDW )=1606.123 E(ELEC)=-22429.235 | | E(HARM)=0.000 E(CDIH)=3.087 E(NCS )=0.000 E(NOE )=49.136 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=126.044 E(kin)=30.945 temperature=2.104 | | Etotal =100.330 grad(E)=0.439 E(BOND)=15.591 E(ANGL)=24.466 | | E(DIHE)=3.137 E(IMPR)=4.704 E(VDW )=51.770 E(ELEC)=109.736 | | E(HARM)=0.000 E(CDIH)=0.754 E(NCS )=0.000 E(NOE )=2.820 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 651568 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 651981 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16067.402 E(kin)=1111.252 temperature=75.558 | | Etotal =-17178.654 grad(E)=13.543 E(BOND)=839.710 E(ANGL)=445.282 | | E(DIHE)=2246.414 E(IMPR)=117.195 E(VDW )=1673.552 E(ELEC)=-22551.280 | | E(HARM)=0.000 E(CDIH)=3.848 E(NCS )=0.000 E(NOE )=46.624 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16070.101 E(kin)=1103.547 temperature=75.034 | | Etotal =-17173.648 grad(E)=13.636 E(BOND)=853.991 E(ANGL)=456.082 | | E(DIHE)=2245.464 E(IMPR)=108.294 E(VDW )=1673.074 E(ELEC)=-22561.574 | | E(HARM)=0.000 E(CDIH)=3.637 E(NCS )=0.000 E(NOE )=47.384 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=3.703 E(kin)=8.724 temperature=0.593 | | Etotal =8.821 grad(E)=0.131 E(BOND)=10.206 E(ANGL)=10.096 | | E(DIHE)=2.251 E(IMPR)=5.003 E(VDW )=9.565 E(ELEC)=10.839 | | E(HARM)=0.000 E(CDIH)=0.596 E(NCS )=0.000 E(NOE )=1.844 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-15990.153 E(kin)=1121.809 temperature=76.276 | | Etotal =-17111.962 grad(E)=13.871 E(BOND)=863.242 E(ANGL)=462.311 | | E(DIHE)=2244.865 E(IMPR)=110.705 E(VDW )=1628.440 E(ELEC)=-22473.348 | | E(HARM)=0.000 E(CDIH)=3.271 E(NCS )=0.000 E(NOE )=48.552 | | 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 150 steps ----------------------- | E(kin)+E(total)=117.438 E(kin)=28.819 temperature=1.959 | | Etotal =92.948 grad(E)=0.403 E(BOND)=15.478 E(ANGL)=21.270 | | E(DIHE)=2.903 E(IMPR)=5.099 E(VDW )=53.041 E(ELEC)=109.358 | | E(HARM)=0.000 E(CDIH)=0.751 E(NCS )=0.000 E(NOE )=2.668 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 652333 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16055.298 E(kin)=1083.645 temperature=73.681 | | Etotal =-17138.943 grad(E)=13.867 E(BOND)=885.339 E(ANGL)=466.604 | | E(DIHE)=2235.637 E(IMPR)=112.597 E(VDW )=1667.337 E(ELEC)=-22559.942 | | E(HARM)=0.000 E(CDIH)=3.294 E(NCS )=0.000 E(NOE )=50.191 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16066.454 E(kin)=1101.187 temperature=74.874 | | Etotal =-17167.641 grad(E)=13.650 E(BOND)=856.672 E(ANGL)=453.629 | | E(DIHE)=2245.292 E(IMPR)=111.630 E(VDW )=1652.135 E(ELEC)=-22540.651 | | E(HARM)=0.000 E(CDIH)=3.548 E(NCS )=0.000 E(NOE )=50.104 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.208 E(kin)=8.471 temperature=0.576 | | Etotal =11.615 grad(E)=0.126 E(BOND)=9.725 E(ANGL)=7.185 | | E(DIHE)=4.051 E(IMPR)=2.679 E(VDW )=13.662 E(ELEC)=14.784 | | E(HARM)=0.000 E(CDIH)=0.745 E(NCS )=0.000 E(NOE )=1.847 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-16009.228 E(kin)=1116.654 temperature=75.926 | | Etotal =-17125.882 grad(E)=13.816 E(BOND)=861.599 E(ANGL)=460.140 | | E(DIHE)=2244.972 E(IMPR)=110.936 E(VDW )=1634.364 E(ELEC)=-22490.173 | | E(HARM)=0.000 E(CDIH)=3.340 E(NCS )=0.000 E(NOE )=48.940 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=106.997 E(kin)=26.843 temperature=1.825 | | Etotal =84.229 grad(E)=0.367 E(BOND)=14.540 E(ANGL)=19.140 | | E(DIHE)=3.234 E(IMPR)=4.632 E(VDW )=47.560 E(ELEC)=99.364 | | E(HARM)=0.000 E(CDIH)=0.759 E(NCS )=0.000 E(NOE )=2.577 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -13.19457 -17.50676 -15.58669 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 4934 SELRPN: 779 atoms have been selected out of 4934 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 4934 SELRPN: 779 atoms have been selected out of 4934 SELRPN: 779 atoms have been selected out of 4934 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4934 atoms have been selected out of 4934 SELRPN: 4934 atoms have been selected out of 4934 SELRPN: 4934 atoms have been selected out of 4934 SELRPN: 4934 atoms have been selected out of 4934 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 4934 SELRPN: 11 atoms have been selected out of 4934 SELRPN: 11 atoms have been selected out of 4934 SELRPN: 11 atoms have been selected out of 4934 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 4934 SELRPN: 9 atoms have been selected out of 4934 SELRPN: 9 atoms have been selected out of 4934 SELRPN: 9 atoms have been selected out of 4934 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 4934 SELRPN: 6 atoms have been selected out of 4934 SELRPN: 6 atoms have been selected out of 4934 SELRPN: 6 atoms have been selected out of 4934 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 4934 SELRPN: 6 atoms have been selected out of 4934 SELRPN: 6 atoms have been selected out of 4934 SELRPN: 6 atoms have been selected out of 4934 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4934 SELRPN: 101 atoms have been selected out of 4934 SELRPN: 101 atoms have been selected out of 4934 SELRPN: 96 atoms have been selected out of 4934 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4934 SELRPN: 101 atoms have been selected out of 4934 SELRPN: 101 atoms have been selected out of 4934 SELRPN: 101 atoms have been selected out of 4934 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4934 SELRPN: 101 atoms have been selected out of 4934 SELRPN: 101 atoms have been selected out of 4934 SELRPN: 101 atoms have been selected out of 4934 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4934 SELRPN: 101 atoms have been selected out of 4934 SELRPN: 101 atoms have been selected out of 4934 SELRPN: 101 atoms have been selected out of 4934 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4934 SELRPN: 101 atoms have been selected out of 4934 SELRPN: 101 atoms have been selected out of 4934 SELRPN: 101 atoms have been selected out of 4934 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4934 atoms have been selected out of 4934 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4934 atoms have been selected out of 4934 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4934 atoms have been selected out of 4934 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= 14802 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -13.19457 -17.50676 -15.58669 velocity [A/ps] : 0.00695 -0.00122 0.00487 ang. mom. [amu A/ps] : -33006.52251 -38085.66302 -4998.13902 kin. ener. [Kcal/mol] : 0.02168 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -13.19457 -17.50676 -15.58669 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)=-16385.901 E(kin)=753.043 temperature=51.202 | | Etotal =-17138.943 grad(E)=13.867 E(BOND)=885.339 E(ANGL)=466.604 | | E(DIHE)=2235.637 E(IMPR)=112.597 E(VDW )=1667.337 E(ELEC)=-22559.942 | | E(HARM)=0.000 E(CDIH)=3.294 E(NCS )=0.000 E(NOE )=50.191 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 652880 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16810.088 E(kin)=747.106 temperature=50.799 | | Etotal =-17557.194 grad(E)=11.373 E(BOND)=770.022 E(ANGL)=388.605 | | E(DIHE)=2239.400 E(IMPR)=98.286 E(VDW )=1673.546 E(ELEC)=-22778.527 | | E(HARM)=0.000 E(CDIH)=2.446 E(NCS )=0.000 E(NOE )=49.029 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16661.774 E(kin)=786.886 temperature=53.503 | | Etotal =-17448.660 grad(E)=11.716 E(BOND)=782.845 E(ANGL)=398.983 | | E(DIHE)=2240.858 E(IMPR)=101.318 E(VDW )=1633.506 E(ELEC)=-22657.434 | | E(HARM)=0.000 E(CDIH)=2.932 E(NCS )=0.000 E(NOE )=48.333 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=129.527 E(kin)=31.601 temperature=2.149 | | Etotal =104.992 grad(E)=0.627 E(BOND)=19.476 E(ANGL)=19.471 | | E(DIHE)=2.515 E(IMPR)=4.616 E(VDW )=18.810 E(ELEC)=64.209 | | E(HARM)=0.000 E(CDIH)=0.702 E(NCS )=0.000 E(NOE )=1.901 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 653282 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16868.506 E(kin)=728.885 temperature=49.560 | | Etotal =-17597.391 grad(E)=10.968 E(BOND)=781.525 E(ANGL)=374.376 | | E(DIHE)=2240.469 E(IMPR)=95.991 E(VDW )=1738.471 E(ELEC)=-22877.860 | | E(HARM)=0.000 E(CDIH)=2.502 E(NCS )=0.000 E(NOE )=47.135 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16850.022 E(kin)=741.779 temperature=50.436 | | Etotal =-17591.801 grad(E)=11.048 E(BOND)=766.200 E(ANGL)=373.434 | | E(DIHE)=2241.388 E(IMPR)=95.853 E(VDW )=1703.463 E(ELEC)=-22823.592 | | E(HARM)=0.000 E(CDIH)=2.717 E(NCS )=0.000 E(NOE )=48.736 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.440 E(kin)=10.572 temperature=0.719 | | Etotal =17.884 grad(E)=0.259 E(BOND)=10.302 E(ANGL)=7.844 | | E(DIHE)=2.692 E(IMPR)=2.824 E(VDW )=20.313 E(ELEC)=35.509 | | E(HARM)=0.000 E(CDIH)=0.623 E(NCS )=0.000 E(NOE )=0.800 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-16755.898 E(kin)=764.332 temperature=51.970 | | Etotal =-17520.230 grad(E)=11.382 E(BOND)=774.523 E(ANGL)=386.209 | | E(DIHE)=2241.123 E(IMPR)=98.585 E(VDW )=1668.484 E(ELEC)=-22740.513 | | E(HARM)=0.000 E(CDIH)=2.824 E(NCS )=0.000 E(NOE )=48.534 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=131.977 E(kin)=32.617 temperature=2.218 | | Etotal =103.893 grad(E)=0.584 E(BOND)=17.663 E(ANGL)=19.583 | | E(DIHE)=2.619 E(IMPR)=4.702 E(VDW )=40.084 E(ELEC)=97.948 | | E(HARM)=0.000 E(CDIH)=0.672 E(NCS )=0.000 E(NOE )=1.472 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 653840 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 654243 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16884.164 E(kin)=736.833 temperature=50.100 | | Etotal =-17620.996 grad(E)=10.873 E(BOND)=758.112 E(ANGL)=373.433 | | E(DIHE)=2234.886 E(IMPR)=95.928 E(VDW )=1703.361 E(ELEC)=-22836.279 | | E(HARM)=0.000 E(CDIH)=2.311 E(NCS )=0.000 E(NOE )=47.251 | | 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)=-16876.652 E(kin)=737.464 temperature=50.143 | | Etotal =-17614.116 grad(E)=10.954 E(BOND)=772.822 E(ANGL)=367.978 | | E(DIHE)=2238.073 E(IMPR)=95.231 E(VDW )=1736.625 E(ELEC)=-22877.472 | | E(HARM)=0.000 E(CDIH)=2.889 E(NCS )=0.000 E(NOE )=49.739 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.579 E(kin)=6.814 temperature=0.463 | | Etotal =8.124 grad(E)=0.128 E(BOND)=10.112 E(ANGL)=6.967 | | E(DIHE)=1.317 E(IMPR)=2.543 E(VDW )=11.483 E(ELEC)=13.771 | | E(HARM)=0.000 E(CDIH)=0.585 E(NCS )=0.000 E(NOE )=2.949 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-16796.149 E(kin)=755.376 temperature=51.361 | | Etotal =-17551.526 grad(E)=11.239 E(BOND)=773.956 E(ANGL)=380.132 | | E(DIHE)=2240.106 E(IMPR)=97.467 E(VDW )=1691.198 E(ELEC)=-22786.166 | | E(HARM)=0.000 E(CDIH)=2.846 E(NCS )=0.000 E(NOE )=48.936 | | 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 150 steps ----------------------- | E(kin)+E(total)=121.913 E(kin)=29.751 temperature=2.023 | | Etotal =95.795 grad(E)=0.523 E(BOND)=15.579 E(ANGL)=18.593 | | E(DIHE)=2.686 E(IMPR)=4.404 E(VDW )=46.335 E(ELEC)=103.090 | | E(HARM)=0.000 E(CDIH)=0.645 E(NCS )=0.000 E(NOE )=2.160 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 654758 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 655338 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16867.471 E(kin)=719.182 temperature=48.900 | | Etotal =-17586.653 grad(E)=11.294 E(BOND)=774.317 E(ANGL)=391.463 | | E(DIHE)=2239.460 E(IMPR)=94.416 E(VDW )=1635.800 E(ELEC)=-22777.197 | | E(HARM)=0.000 E(CDIH)=2.984 E(NCS )=0.000 E(NOE )=52.103 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16877.533 E(kin)=733.259 temperature=49.857 | | Etotal =-17610.792 grad(E)=10.948 E(BOND)=764.675 E(ANGL)=376.609 | | E(DIHE)=2237.334 E(IMPR)=95.742 E(VDW )=1664.556 E(ELEC)=-22800.463 | | E(HARM)=0.000 E(CDIH)=2.375 E(NCS )=0.000 E(NOE )=48.381 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.115 E(kin)=6.324 temperature=0.430 | | Etotal =8.878 grad(E)=0.177 E(BOND)=8.825 E(ANGL)=10.660 | | E(DIHE)=1.950 E(IMPR)=2.803 E(VDW )=20.593 E(ELEC)=17.373 | | E(HARM)=0.000 E(CDIH)=0.577 E(NCS )=0.000 E(NOE )=2.168 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-16816.495 E(kin)=749.847 temperature=50.985 | | Etotal =-17566.342 grad(E)=11.167 E(BOND)=771.635 E(ANGL)=379.251 | | E(DIHE)=2239.413 E(IMPR)=97.036 E(VDW )=1684.538 E(ELEC)=-22789.740 | | E(HARM)=0.000 E(CDIH)=2.728 E(NCS )=0.000 E(NOE )=48.797 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=111.335 E(kin)=27.669 temperature=1.881 | | Etotal =86.953 grad(E)=0.479 E(BOND)=14.753 E(ANGL)=17.030 | | E(DIHE)=2.793 E(IMPR)=4.131 E(VDW )=43.003 E(ELEC)=89.913 | | E(HARM)=0.000 E(CDIH)=0.661 E(NCS )=0.000 E(NOE )=2.175 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -13.19457 -17.50676 -15.58669 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 4934 SELRPN: 779 atoms have been selected out of 4934 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 4934 SELRPN: 779 atoms have been selected out of 4934 SELRPN: 779 atoms have been selected out of 4934 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4934 atoms have been selected out of 4934 SELRPN: 4934 atoms have been selected out of 4934 SELRPN: 4934 atoms have been selected out of 4934 SELRPN: 4934 atoms have been selected out of 4934 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 4934 SELRPN: 11 atoms have been selected out of 4934 SELRPN: 11 atoms have been selected out of 4934 SELRPN: 11 atoms have been selected out of 4934 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 4934 SELRPN: 9 atoms have been selected out of 4934 SELRPN: 9 atoms have been selected out of 4934 SELRPN: 9 atoms have been selected out of 4934 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 4934 SELRPN: 6 atoms have been selected out of 4934 SELRPN: 6 atoms have been selected out of 4934 SELRPN: 6 atoms have been selected out of 4934 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 4934 SELRPN: 6 atoms have been selected out of 4934 SELRPN: 6 atoms have been selected out of 4934 SELRPN: 6 atoms have been selected out of 4934 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4934 SELRPN: 101 atoms have been selected out of 4934 SELRPN: 101 atoms have been selected out of 4934 SELRPN: 96 atoms have been selected out of 4934 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4934 SELRPN: 101 atoms have been selected out of 4934 SELRPN: 101 atoms have been selected out of 4934 SELRPN: 101 atoms have been selected out of 4934 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4934 SELRPN: 101 atoms have been selected out of 4934 SELRPN: 101 atoms have been selected out of 4934 SELRPN: 101 atoms have been selected out of 4934 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4934 SELRPN: 101 atoms have been selected out of 4934 SELRPN: 101 atoms have been selected out of 4934 SELRPN: 101 atoms have been selected out of 4934 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4934 SELRPN: 101 atoms have been selected out of 4934 SELRPN: 101 atoms have been selected out of 4934 SELRPN: 101 atoms have been selected out of 4934 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4934 atoms have been selected out of 4934 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4934 atoms have been selected out of 4934 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4934 atoms have been selected out of 4934 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= 14802 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -13.19457 -17.50676 -15.58669 velocity [A/ps] : -0.01828 0.00302 -0.00209 ang. mom. [amu A/ps] : 8557.25363 -19596.46961 59507.55275 kin. ener. [Kcal/mol] : 0.10252 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -13.19457 -17.50676 -15.58669 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)=-17220.823 E(kin)=365.830 temperature=24.874 | | Etotal =-17586.653 grad(E)=11.294 E(BOND)=774.317 E(ANGL)=391.463 | | E(DIHE)=2239.460 E(IMPR)=94.416 E(VDW )=1635.800 E(ELEC)=-22777.197 | | E(HARM)=0.000 E(CDIH)=2.984 E(NCS )=0.000 E(NOE )=52.103 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-17615.166 E(kin)=385.098 temperature=26.184 | | Etotal =-18000.264 grad(E)=7.908 E(BOND)=684.688 E(ANGL)=298.647 | | E(DIHE)=2229.052 E(IMPR)=80.679 E(VDW )=1708.173 E(ELEC)=-23050.876 | | E(HARM)=0.000 E(CDIH)=2.084 E(NCS )=0.000 E(NOE )=47.288 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17473.682 E(kin)=416.018 temperature=28.287 | | Etotal =-17889.700 grad(E)=8.532 E(BOND)=694.018 E(ANGL)=318.722 | | E(DIHE)=2233.557 E(IMPR)=84.347 E(VDW )=1652.604 E(ELEC)=-22923.947 | | E(HARM)=0.000 E(CDIH)=2.158 E(NCS )=0.000 E(NOE )=48.840 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=119.208 E(kin)=28.259 temperature=1.921 | | Etotal =96.943 grad(E)=0.759 E(BOND)=16.690 E(ANGL)=23.249 | | E(DIHE)=2.787 E(IMPR)=3.561 E(VDW )=26.478 E(ELEC)=83.298 | | E(HARM)=0.000 E(CDIH)=0.381 E(NCS )=0.000 E(NOE )=1.971 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 655772 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 656131 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-17664.635 E(kin)=367.827 temperature=25.010 | | Etotal =-18032.461 grad(E)=7.478 E(BOND)=692.361 E(ANGL)=293.803 | | E(DIHE)=2232.609 E(IMPR)=80.580 E(VDW )=1794.442 E(ELEC)=-23174.014 | | E(HARM)=0.000 E(CDIH)=2.585 E(NCS )=0.000 E(NOE )=45.173 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17647.683 E(kin)=373.155 temperature=25.372 | | Etotal =-18020.838 grad(E)=7.692 E(BOND)=684.214 E(ANGL)=292.554 | | E(DIHE)=2231.857 E(IMPR)=81.128 E(VDW )=1765.679 E(ELEC)=-23126.980 | | E(HARM)=0.000 E(CDIH)=2.433 E(NCS )=0.000 E(NOE )=48.277 | | 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 50 steps ----------------------- | E(kin)+E(total)=13.286 E(kin)=8.739 temperature=0.594 | | Etotal =13.391 grad(E)=0.297 E(BOND)=10.804 E(ANGL)=5.736 | | E(DIHE)=1.058 E(IMPR)=1.390 E(VDW )=20.177 E(ELEC)=34.029 | | E(HARM)=0.000 E(CDIH)=0.289 E(NCS )=0.000 E(NOE )=2.127 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-17560.683 E(kin)=394.587 temperature=26.829 | | Etotal =-17955.269 grad(E)=8.112 E(BOND)=689.116 E(ANGL)=305.638 | | E(DIHE)=2232.707 E(IMPR)=82.737 E(VDW )=1709.141 E(ELEC)=-23025.463 | | E(HARM)=0.000 E(CDIH)=2.295 E(NCS )=0.000 E(NOE )=48.558 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=121.502 E(kin)=29.946 temperature=2.036 | | Etotal =95.330 grad(E)=0.713 E(BOND)=14.889 E(ANGL)=21.399 | | E(DIHE)=2.273 E(IMPR)=3.146 E(VDW )=61.242 E(ELEC)=119.808 | | E(HARM)=0.000 E(CDIH)=0.365 E(NCS )=0.000 E(NOE )=2.070 | | 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 | ------------------------------------------------------------------------------- --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-17662.919 E(kin)=373.873 temperature=25.421 | | Etotal =-18036.792 grad(E)=7.519 E(BOND)=673.749 E(ANGL)=292.640 | | E(DIHE)=2234.327 E(IMPR)=80.218 E(VDW )=1771.763 E(ELEC)=-23139.140 | | E(HARM)=0.000 E(CDIH)=2.313 E(NCS )=0.000 E(NOE )=47.338 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-17664.707 E(kin)=367.683 temperature=25.000 | | Etotal =-18032.391 grad(E)=7.610 E(BOND)=680.613 E(ANGL)=290.956 | | E(DIHE)=2236.177 E(IMPR)=80.722 E(VDW )=1789.981 E(ELEC)=-23160.272 | | E(HARM)=0.000 E(CDIH)=2.362 E(NCS )=0.000 E(NOE )=47.071 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1.063 E(kin)=6.186 temperature=0.421 | | Etotal =6.038 grad(E)=0.163 E(BOND)=8.367 E(ANGL)=5.260 | | E(DIHE)=2.180 E(IMPR)=1.716 E(VDW )=6.135 E(ELEC)=10.640 | | E(HARM)=0.000 E(CDIH)=0.515 E(NCS )=0.000 E(NOE )=0.950 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-17595.358 E(kin)=385.619 temperature=26.220 | | Etotal =-17980.976 grad(E)=7.944 E(BOND)=686.282 E(ANGL)=300.744 | | E(DIHE)=2233.864 E(IMPR)=82.066 E(VDW )=1736.088 E(ELEC)=-23070.400 | | E(HARM)=0.000 E(CDIH)=2.317 E(NCS )=0.000 E(NOE )=48.063 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=110.665 E(kin)=27.775 temperature=1.889 | | Etotal =85.979 grad(E)=0.636 E(BOND)=13.682 E(ANGL)=19.037 | | E(DIHE)=2.776 E(IMPR)=2.912 E(VDW )=62.969 E(ELEC)=116.814 | | E(HARM)=0.000 E(CDIH)=0.422 E(NCS )=0.000 E(NOE )=1.910 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 657195 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 658205 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-17647.804 E(kin)=358.667 temperature=24.387 | | Etotal =-18006.471 grad(E)=7.886 E(BOND)=694.905 E(ANGL)=298.007 | | E(DIHE)=2228.153 E(IMPR)=81.349 E(VDW )=1755.728 E(ELEC)=-23113.543 | | E(HARM)=0.000 E(CDIH)=1.925 E(NCS )=0.000 E(NOE )=47.005 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17660.751 E(kin)=365.661 temperature=24.863 | | Etotal =-18026.412 grad(E)=7.631 E(BOND)=678.851 E(ANGL)=292.259 | | E(DIHE)=2232.538 E(IMPR)=80.865 E(VDW )=1757.313 E(ELEC)=-23117.837 | | E(HARM)=0.000 E(CDIH)=2.429 E(NCS )=0.000 E(NOE )=47.171 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=4.417 E(kin)=4.450 temperature=0.303 | | Etotal =7.673 grad(E)=0.111 E(BOND)=9.228 E(ANGL)=3.953 | | E(DIHE)=1.854 E(IMPR)=2.059 E(VDW )=3.763 E(ELEC)=11.267 | | E(HARM)=0.000 E(CDIH)=0.335 E(NCS )=0.000 E(NOE )=0.797 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-17611.706 E(kin)=380.629 temperature=25.880 | | Etotal =-17992.335 grad(E)=7.866 E(BOND)=684.424 E(ANGL)=298.623 | | E(DIHE)=2233.532 E(IMPR)=81.765 E(VDW )=1741.394 E(ELEC)=-23082.259 | | E(HARM)=0.000 E(CDIH)=2.345 E(NCS )=0.000 E(NOE )=47.840 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=99.959 E(kin)=25.656 temperature=1.744 | | Etotal =77.111 grad(E)=0.570 E(BOND)=13.116 E(ANGL)=17.006 | | E(DIHE)=2.640 E(IMPR)=2.774 E(VDW )=55.334 E(ELEC)=103.382 | | E(HARM)=0.000 E(CDIH)=0.405 E(NCS )=0.000 E(NOE )=1.745 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -13.19457 -17.50676 -15.58669 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= 14802 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-18006.471 grad(E)=7.886 E(BOND)=694.905 E(ANGL)=298.007 | | E(DIHE)=2228.153 E(IMPR)=81.349 E(VDW )=1755.728 E(ELEC)=-23113.543 | | E(HARM)=0.000 E(CDIH)=1.925 E(NCS )=0.000 E(NOE )=47.005 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-18014.220 grad(E)=7.613 E(BOND)=691.057 E(ANGL)=294.672 | | E(DIHE)=2228.146 E(IMPR)=80.948 E(VDW )=1755.616 E(ELEC)=-23113.582 | | E(HARM)=0.000 E(CDIH)=1.921 E(NCS )=0.000 E(NOE )=47.000 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-18071.605 grad(E)=5.312 E(BOND)=661.515 E(ANGL)=270.975 | | E(DIHE)=2228.137 E(IMPR)=78.096 E(VDW )=1754.705 E(ELEC)=-23113.931 | | E(HARM)=0.000 E(CDIH)=1.937 E(NCS )=0.000 E(NOE )=46.962 | | 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= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-18119.716 grad(E)=3.843 E(BOND)=629.383 E(ANGL)=258.108 | | E(DIHE)=2228.420 E(IMPR)=76.517 E(VDW )=1753.362 E(ELEC)=-23114.663 | | E(HARM)=0.000 E(CDIH)=2.252 E(NCS )=0.000 E(NOE )=46.905 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-18145.724 grad(E)=4.965 E(BOND)=608.775 E(ANGL)=250.639 | | E(DIHE)=2228.457 E(IMPR)=80.639 E(VDW )=1751.928 E(ELEC)=-23114.979 | | E(HARM)=0.000 E(CDIH)=2.073 E(NCS )=0.000 E(NOE )=46.744 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0000 ----------------------- | Etotal =-18145.751 grad(E)=4.809 E(BOND)=609.189 E(ANGL)=250.808 | | E(DIHE)=2228.453 E(IMPR)=79.975 E(VDW )=1751.968 E(ELEC)=-23114.969 | | E(HARM)=0.000 E(CDIH)=2.076 E(NCS )=0.000 E(NOE )=46.749 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0002 ----------------------- | Etotal =-18170.679 grad(E)=2.602 E(BOND)=601.106 E(ANGL)=244.898 | | E(DIHE)=2228.419 E(IMPR)=71.814 E(VDW )=1750.431 E(ELEC)=-23115.834 | | E(HARM)=0.000 E(CDIH)=2.016 E(NCS )=0.000 E(NOE )=46.471 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0000 ----------------------- | Etotal =-18170.725 grad(E)=2.487 E(BOND)=601.049 E(ANGL)=244.971 | | E(DIHE)=2228.417 E(IMPR)=71.652 E(VDW )=1750.486 E(ELEC)=-23115.798 | | E(HARM)=0.000 E(CDIH)=2.016 E(NCS )=0.000 E(NOE )=46.482 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0001 ----------------------- | Etotal =-18180.142 grad(E)=1.911 E(BOND)=598.244 E(ANGL)=242.025 | | E(DIHE)=2228.429 E(IMPR)=70.155 E(VDW )=1749.477 E(ELEC)=-23116.904 | | E(HARM)=0.000 E(CDIH)=2.081 E(NCS )=0.000 E(NOE )=46.352 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0001 ----------------------- | Etotal =-18182.039 grad(E)=2.737 E(BOND)=597.204 E(ANGL)=240.553 | | E(DIHE)=2228.478 E(IMPR)=72.158 E(VDW )=1748.812 E(ELEC)=-23117.673 | | E(HARM)=0.000 E(CDIH)=2.162 E(NCS )=0.000 E(NOE )=46.266 | | 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= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-18196.107 grad(E)=2.129 E(BOND)=594.981 E(ANGL)=236.697 | | E(DIHE)=2229.065 E(IMPR)=69.464 E(VDW )=1746.231 E(ELEC)=-23120.851 | | E(HARM)=0.000 E(CDIH)=2.284 E(NCS )=0.000 E(NOE )=46.023 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0001 ----------------------- | Etotal =-18196.992 grad(E)=2.673 E(BOND)=595.371 E(ANGL)=236.074 | | E(DIHE)=2229.275 E(IMPR)=70.411 E(VDW )=1745.460 E(ELEC)=-23121.871 | | E(HARM)=0.000 E(CDIH)=2.337 E(NCS )=0.000 E(NOE )=45.951 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0003 ----------------------- | Etotal =-18211.685 grad(E)=2.292 E(BOND)=595.239 E(ANGL)=233.536 | | E(DIHE)=2229.361 E(IMPR)=69.524 E(VDW )=1741.475 E(ELEC)=-23128.509 | | E(HARM)=0.000 E(CDIH)=1.966 E(NCS )=0.000 E(NOE )=45.722 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-18211.699 grad(E)=2.363 E(BOND)=595.361 E(ANGL)=233.540 | | E(DIHE)=2229.369 E(IMPR)=69.714 E(VDW )=1741.359 E(ELEC)=-23128.719 | | E(HARM)=0.000 E(CDIH)=1.961 E(NCS )=0.000 E(NOE )=45.716 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-18221.082 grad(E)=3.315 E(BOND)=595.936 E(ANGL)=231.526 | | E(DIHE)=2229.457 E(IMPR)=72.415 E(VDW )=1737.797 E(ELEC)=-23135.749 | | E(HARM)=0.000 E(CDIH)=1.964 E(NCS )=0.000 E(NOE )=45.571 | | 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= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-18221.411 grad(E)=2.776 E(BOND)=595.465 E(ANGL)=231.622 | | E(DIHE)=2229.427 E(IMPR)=70.870 E(VDW )=1738.314 E(ELEC)=-23134.660 | | E(HARM)=0.000 E(CDIH)=1.959 E(NCS )=0.000 E(NOE )=45.590 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-18233.623 grad(E)=1.956 E(BOND)=596.395 E(ANGL)=229.447 | | E(DIHE)=2229.756 E(IMPR)=69.052 E(VDW )=1735.478 E(ELEC)=-23141.365 | | E(HARM)=0.000 E(CDIH)=2.108 E(NCS )=0.000 E(NOE )=45.507 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0001 ----------------------- | Etotal =-18234.486 grad(E)=2.452 E(BOND)=597.561 E(ANGL)=229.231 | | E(DIHE)=2229.908 E(IMPR)=70.217 E(VDW )=1734.606 E(ELEC)=-23143.675 | | E(HARM)=0.000 E(CDIH)=2.179 E(NCS )=0.000 E(NOE )=45.487 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0002 ----------------------- | Etotal =-18247.943 grad(E)=1.761 E(BOND)=597.012 E(ANGL)=226.870 | | E(DIHE)=2230.495 E(IMPR)=69.252 E(VDW )=1732.359 E(ELEC)=-23151.708 | | E(HARM)=0.000 E(CDIH)=2.305 E(NCS )=0.000 E(NOE )=45.473 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0001 ----------------------- | Etotal =-18249.470 grad(E)=2.318 E(BOND)=598.317 E(ANGL)=226.828 | | E(DIHE)=2230.863 E(IMPR)=70.598 E(VDW )=1731.509 E(ELEC)=-23155.461 | | E(HARM)=0.000 E(CDIH)=2.398 E(NCS )=0.000 E(NOE )=45.478 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0003 ----------------------- | Etotal =-18259.609 grad(E)=2.839 E(BOND)=599.362 E(ANGL)=226.665 | | E(DIHE)=2230.543 E(IMPR)=72.441 E(VDW )=1729.622 E(ELEC)=-23165.820 | | E(HARM)=0.000 E(CDIH)=2.025 E(NCS )=0.000 E(NOE )=45.553 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= -0.0001 ----------------------- | Etotal =-18260.246 grad(E)=2.239 E(BOND)=598.388 E(ANGL)=226.363 | | E(DIHE)=2230.584 E(IMPR)=70.710 E(VDW )=1729.899 E(ELEC)=-23163.801 | | E(HARM)=0.000 E(CDIH)=2.077 E(NCS )=0.000 E(NOE )=45.533 | | 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= 23 ------ stepsize= 0.0003 ----------------------- | Etotal =-18266.126 grad(E)=2.398 E(BOND)=600.576 E(ANGL)=226.949 | | E(DIHE)=2230.365 E(IMPR)=69.769 E(VDW )=1729.083 E(ELEC)=-23170.324 | | E(HARM)=0.000 E(CDIH)=1.865 E(NCS )=0.000 E(NOE )=45.591 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= -0.0001 ----------------------- | Etotal =-18267.346 grad(E)=1.564 E(BOND)=599.142 E(ANGL)=226.370 | | E(DIHE)=2230.411 E(IMPR)=68.420 E(VDW )=1729.246 E(ELEC)=-23168.416 | | E(HARM)=0.000 E(CDIH)=1.911 E(NCS )=0.000 E(NOE )=45.570 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0002 ----------------------- | Etotal =-18272.525 grad(E)=1.214 E(BOND)=598.051 E(ANGL)=225.632 | | E(DIHE)=2230.376 E(IMPR)=67.276 E(VDW )=1729.019 E(ELEC)=-23170.421 | | E(HARM)=0.000 E(CDIH)=1.979 E(NCS )=0.000 E(NOE )=45.564 | | 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= 26 ------ stepsize= 0.0002 ----------------------- | Etotal =-18274.200 grad(E)=1.850 E(BOND)=598.044 E(ANGL)=225.513 | | E(DIHE)=2230.423 E(IMPR)=67.639 E(VDW )=1728.896 E(ELEC)=-23172.376 | | E(HARM)=0.000 E(CDIH)=2.099 E(NCS )=0.000 E(NOE )=45.562 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0003 ----------------------- | Etotal =-18280.785 grad(E)=2.437 E(BOND)=596.318 E(ANGL)=225.483 | | E(DIHE)=2229.899 E(IMPR)=68.018 E(VDW )=1728.998 E(ELEC)=-23177.151 | | E(HARM)=0.000 E(CDIH)=2.140 E(NCS )=0.000 E(NOE )=45.510 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-18280.796 grad(E)=2.345 E(BOND)=596.334 E(ANGL)=225.446 | | E(DIHE)=2229.915 E(IMPR)=67.846 E(VDW )=1728.987 E(ELEC)=-23176.972 | | E(HARM)=0.000 E(CDIH)=2.137 E(NCS )=0.000 E(NOE )=45.511 | | 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= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-18287.787 grad(E)=1.657 E(BOND)=595.195 E(ANGL)=226.418 | | E(DIHE)=2229.626 E(IMPR)=66.444 E(VDW )=1729.291 E(ELEC)=-23182.372 | | E(HARM)=0.000 E(CDIH)=2.112 E(NCS )=0.000 E(NOE )=45.498 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-18287.812 grad(E)=1.756 E(BOND)=595.218 E(ANGL)=226.543 | | E(DIHE)=2229.614 E(IMPR)=66.594 E(VDW )=1729.325 E(ELEC)=-23182.717 | | E(HARM)=0.000 E(CDIH)=2.113 E(NCS )=0.000 E(NOE )=45.498 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0002 ----------------------- | Etotal =-18293.172 grad(E)=1.152 E(BOND)=594.268 E(ANGL)=226.369 | | E(DIHE)=2229.544 E(IMPR)=66.030 E(VDW )=1729.454 E(ELEC)=-23186.391 | | E(HARM)=0.000 E(CDIH)=2.028 E(NCS )=0.000 E(NOE )=45.525 | | 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= 32 ------ stepsize= 0.0001 ----------------------- | Etotal =-18293.963 grad(E)=1.503 E(BOND)=594.489 E(ANGL)=226.648 | | E(DIHE)=2229.569 E(IMPR)=66.637 E(VDW )=1729.597 E(ELEC)=-23188.442 | | E(HARM)=0.000 E(CDIH)=1.994 E(NCS )=0.000 E(NOE )=45.544 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0003 ----------------------- | Etotal =-18297.316 grad(E)=2.082 E(BOND)=594.298 E(ANGL)=225.372 | | E(DIHE)=2229.319 E(IMPR)=68.225 E(VDW )=1730.131 E(ELEC)=-23192.389 | | E(HARM)=0.000 E(CDIH)=2.020 E(NCS )=0.000 E(NOE )=45.707 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= -0.0001 ----------------------- | Etotal =-18297.547 grad(E)=1.633 E(BOND)=594.167 E(ANGL)=225.514 | | E(DIHE)=2229.364 E(IMPR)=67.313 E(VDW )=1730.005 E(ELEC)=-23191.591 | | E(HARM)=0.000 E(CDIH)=2.008 E(NCS )=0.000 E(NOE )=45.673 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0002 ----------------------- | Etotal =-18301.707 grad(E)=1.283 E(BOND)=593.746 E(ANGL)=224.260 | | E(DIHE)=2229.259 E(IMPR)=67.289 E(VDW )=1730.744 E(ELEC)=-23194.894 | | E(HARM)=0.000 E(CDIH)=2.036 E(NCS )=0.000 E(NOE )=45.854 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-18301.817 grad(E)=1.497 E(BOND)=593.810 E(ANGL)=224.120 | | E(DIHE)=2229.254 E(IMPR)=67.687 E(VDW )=1730.902 E(ELEC)=-23195.524 | | E(HARM)=0.000 E(CDIH)=2.045 E(NCS )=0.000 E(NOE )=45.890 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0002 ----------------------- | Etotal =-18307.044 grad(E)=1.060 E(BOND)=593.198 E(ANGL)=223.444 | | E(DIHE)=2229.231 E(IMPR)=67.069 E(VDW )=1731.983 E(ELEC)=-23200.031 | | E(HARM)=0.000 E(CDIH)=1.981 E(NCS )=0.000 E(NOE )=46.081 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0002 ----------------------- | Etotal =-18308.442 grad(E)=1.485 E(BOND)=593.724 E(ANGL)=223.540 | | E(DIHE)=2229.259 E(IMPR)=67.624 E(VDW )=1733.020 E(ELEC)=-23203.833 | | E(HARM)=0.000 E(CDIH)=1.968 E(NCS )=0.000 E(NOE )=46.255 | | 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= 39 ------ stepsize= 0.0004 ----------------------- | Etotal =-18311.986 grad(E)=2.539 E(BOND)=595.904 E(ANGL)=224.453 | | E(DIHE)=2229.021 E(IMPR)=69.483 E(VDW )=1735.434 E(ELEC)=-23214.812 | | E(HARM)=0.000 E(CDIH)=1.965 E(NCS )=0.000 E(NOE )=46.568 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= -0.0001 ----------------------- | Etotal =-18312.925 grad(E)=1.680 E(BOND)=594.770 E(ANGL)=223.880 | | E(DIHE)=2229.083 E(IMPR)=67.701 E(VDW )=1734.617 E(ELEC)=-23211.379 | | E(HARM)=0.000 E(CDIH)=1.940 E(NCS )=0.000 E(NOE )=46.464 | | 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= 41 ------ stepsize= 0.0002 ----------------------- | Etotal =-18317.577 grad(E)=1.302 E(BOND)=596.681 E(ANGL)=224.320 | | E(DIHE)=2228.449 E(IMPR)=67.195 E(VDW )=1736.279 E(ELEC)=-23219.213 | | E(HARM)=0.000 E(CDIH)=2.053 E(NCS )=0.000 E(NOE )=46.660 | | 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= 42 ------ stepsize= 0.0000 ----------------------- | Etotal =-18317.584 grad(E)=1.352 E(BOND)=596.806 E(ANGL)=224.368 | | E(DIHE)=2228.425 E(IMPR)=67.264 E(VDW )=1736.352 E(ELEC)=-23219.528 | | E(HARM)=0.000 E(CDIH)=2.059 E(NCS )=0.000 E(NOE )=46.669 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 43 ------ stepsize= 0.0002 ----------------------- | Etotal =-18321.369 grad(E)=1.222 E(BOND)=596.637 E(ANGL)=223.558 | | E(DIHE)=2228.494 E(IMPR)=67.058 E(VDW )=1737.366 E(ELEC)=-23223.295 | | E(HARM)=0.000 E(CDIH)=2.030 E(NCS )=0.000 E(NOE )=46.782 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 44 ------ stepsize= 0.0001 ----------------------- | Etotal =-18321.629 grad(E)=1.570 E(BOND)=596.875 E(ANGL)=223.461 | | E(DIHE)=2228.526 E(IMPR)=67.469 E(VDW )=1737.741 E(ELEC)=-23224.568 | | E(HARM)=0.000 E(CDIH)=2.044 E(NCS )=0.000 E(NOE )=46.823 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 45 ------ stepsize= 0.0002 ----------------------- | Etotal =-18324.219 grad(E)=1.805 E(BOND)=597.504 E(ANGL)=222.955 | | E(DIHE)=2228.564 E(IMPR)=67.458 E(VDW )=1739.218 E(ELEC)=-23228.999 | | E(HARM)=0.000 E(CDIH)=2.121 E(NCS )=0.000 E(NOE )=46.960 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 46 ------ stepsize= -0.0001 ----------------------- | Etotal =-18324.603 grad(E)=1.263 E(BOND)=597.121 E(ANGL)=222.963 | | E(DIHE)=2228.549 E(IMPR)=66.776 E(VDW )=1738.803 E(ELEC)=-23227.832 | | E(HARM)=0.000 E(CDIH)=2.095 E(NCS )=0.000 E(NOE )=46.922 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 47 ------ stepsize= 0.0002 ----------------------- | Etotal =-18327.403 grad(E)=0.863 E(BOND)=597.020 E(ANGL)=222.587 | | E(DIHE)=2228.357 E(IMPR)=66.448 E(VDW )=1739.444 E(ELEC)=-23230.255 | | E(HARM)=0.000 E(CDIH)=2.052 E(NCS )=0.000 E(NOE )=46.943 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 48 ------ stepsize= 0.0001 ----------------------- | Etotal =-18328.112 grad(E)=1.180 E(BOND)=597.444 E(ANGL)=222.595 | | E(DIHE)=2228.224 E(IMPR)=66.803 E(VDW )=1740.011 E(ELEC)=-23232.222 | | E(HARM)=0.000 E(CDIH)=2.069 E(NCS )=0.000 E(NOE )=46.964 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 49 ------ stepsize= 0.0003 ----------------------- | Etotal =-18330.385 grad(E)=1.841 E(BOND)=597.688 E(ANGL)=222.377 | | E(DIHE)=2228.290 E(IMPR)=67.943 E(VDW )=1740.928 E(ELEC)=-23236.517 | | E(HARM)=0.000 E(CDIH)=1.974 E(NCS )=0.000 E(NOE )=46.933 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= -0.0001 ----------------------- | Etotal =-18330.541 grad(E)=1.451 E(BOND)=597.529 E(ANGL)=222.346 | | E(DIHE)=2228.274 E(IMPR)=67.304 E(VDW )=1740.730 E(ELEC)=-23235.652 | | E(HARM)=0.000 E(CDIH)=1.991 E(NCS )=0.000 E(NOE )=46.938 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 51 ------ stepsize= 0.0002 ----------------------- | Etotal =-18333.440 grad(E)=1.012 E(BOND)=597.326 E(ANGL)=222.054 | | E(DIHE)=2228.478 E(IMPR)=67.057 E(VDW )=1741.515 E(ELEC)=-23238.619 | | E(HARM)=0.000 E(CDIH)=1.892 E(NCS )=0.000 E(NOE )=46.856 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 52 ------ stepsize= 0.0000 ----------------------- | Etotal =-18333.553 grad(E)=1.206 E(BOND)=597.409 E(ANGL)=222.075 | | E(DIHE)=2228.533 E(IMPR)=67.325 E(VDW )=1741.720 E(ELEC)=-23239.328 | | E(HARM)=0.000 E(CDIH)=1.876 E(NCS )=0.000 E(NOE )=46.838 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 53 ------ stepsize= 0.0002 ----------------------- | Etotal =-18336.464 grad(E)=0.844 E(BOND)=596.262 E(ANGL)=221.340 | | E(DIHE)=2228.767 E(IMPR)=66.747 E(VDW )=1742.558 E(ELEC)=-23240.807 | | E(HARM)=0.000 E(CDIH)=1.935 E(NCS )=0.000 E(NOE )=46.734 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 54 ------ stepsize= 0.0001 ----------------------- | Etotal =-18337.032 grad(E)=1.154 E(BOND)=595.911 E(ANGL)=221.103 | | E(DIHE)=2228.940 E(IMPR)=66.985 E(VDW )=1743.173 E(ELEC)=-23241.802 | | E(HARM)=0.000 E(CDIH)=1.989 E(NCS )=0.000 E(NOE )=46.668 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 55 ------ stepsize= 0.0003 ----------------------- | Etotal =-18338.767 grad(E)=1.640 E(BOND)=595.029 E(ANGL)=219.961 | | E(DIHE)=2229.025 E(IMPR)=68.025 E(VDW )=1744.736 E(ELEC)=-23244.151 | | E(HARM)=0.000 E(CDIH)=2.058 E(NCS )=0.000 E(NOE )=46.550 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 56 ------ stepsize= -0.0001 ----------------------- | Etotal =-18339.222 grad(E)=1.068 E(BOND)=595.094 E(ANGL)=220.179 | | E(DIHE)=2228.992 E(IMPR)=67.098 E(VDW )=1744.225 E(ELEC)=-23243.419 | | E(HARM)=0.000 E(CDIH)=2.023 E(NCS )=0.000 E(NOE )=46.585 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 57 ------ stepsize= 0.0002 ----------------------- | Etotal =-18341.376 grad(E)=0.787 E(BOND)=594.946 E(ANGL)=219.576 | | E(DIHE)=2228.925 E(IMPR)=66.995 E(VDW )=1745.274 E(ELEC)=-23245.636 | | E(HARM)=0.000 E(CDIH)=1.973 E(NCS )=0.000 E(NOE )=46.572 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 58 ------ stepsize= 0.0000 ----------------------- | Etotal =-18341.425 grad(E)=0.905 E(BOND)=595.011 E(ANGL)=219.532 | | E(DIHE)=2228.917 E(IMPR)=67.137 E(VDW )=1745.465 E(ELEC)=-23246.024 | | E(HARM)=0.000 E(CDIH)=1.967 E(NCS )=0.000 E(NOE )=46.571 | | 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= 59 ------ stepsize= 0.0003 ----------------------- | Etotal =-18343.581 grad(E)=0.709 E(BOND)=595.278 E(ANGL)=219.432 | | E(DIHE)=2228.864 E(IMPR)=67.035 E(VDW )=1746.525 E(ELEC)=-23249.236 | | E(HARM)=0.000 E(CDIH)=1.925 E(NCS )=0.000 E(NOE )=46.598 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 60 ------ stepsize= 0.0001 ----------------------- | Etotal =-18343.901 grad(E)=0.983 E(BOND)=595.730 E(ANGL)=219.584 | | E(DIHE)=2228.846 E(IMPR)=67.283 E(VDW )=1747.147 E(ELEC)=-23251.041 | | E(HARM)=0.000 E(CDIH)=1.933 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 | ------------------------------------------------------------------------------- --------------- cycle= 61 ------ stepsize= 0.0003 ----------------------- | Etotal =-18345.828 grad(E)=1.576 E(BOND)=596.266 E(ANGL)=219.155 | | E(DIHE)=2228.956 E(IMPR)=67.921 E(VDW )=1749.289 E(ELEC)=-23256.113 | | E(HARM)=0.000 E(CDIH)=2.122 E(NCS )=0.000 E(NOE )=46.577 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 62 ------ stepsize= -0.0001 ----------------------- | Etotal =-18345.928 grad(E)=1.277 E(BOND)=596.080 E(ANGL)=219.167 | | E(DIHE)=2228.934 E(IMPR)=67.531 E(VDW )=1748.888 E(ELEC)=-23255.192 | | E(HARM)=0.000 E(CDIH)=2.082 E(NCS )=0.000 E(NOE )=46.583 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 63 ------ stepsize= 0.0002 ----------------------- | Etotal =-18347.925 grad(E)=1.005 E(BOND)=596.469 E(ANGL)=219.026 | | E(DIHE)=2228.970 E(IMPR)=67.124 E(VDW )=1750.821 E(ELEC)=-23259.055 | | E(HARM)=0.000 E(CDIH)=2.215 E(NCS )=0.000 E(NOE )=46.505 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 64 ------ stepsize= 0.0000 ----------------------- | Etotal =-18347.925 grad(E)=0.990 E(BOND)=596.457 E(ANGL)=219.024 | | E(DIHE)=2228.970 E(IMPR)=67.112 E(VDW )=1750.793 E(ELEC)=-23258.999 | | E(HARM)=0.000 E(CDIH)=2.212 E(NCS )=0.000 E(NOE )=46.506 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 65 ------ stepsize= 0.0002 ----------------------- | Etotal =-18349.645 grad(E)=0.683 E(BOND)=596.296 E(ANGL)=219.112 | | E(DIHE)=2228.830 E(IMPR)=66.824 E(VDW )=1751.989 E(ELEC)=-23261.242 | | E(HARM)=0.000 E(CDIH)=2.097 E(NCS )=0.000 E(NOE )=46.450 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 66 ------ stepsize= 0.0001 ----------------------- | Etotal =-18350.063 grad(E)=0.936 E(BOND)=596.447 E(ANGL)=219.364 | | E(DIHE)=2228.725 E(IMPR)=67.023 E(VDW )=1752.968 E(ELEC)=-23263.021 | | E(HARM)=0.000 E(CDIH)=2.022 E(NCS )=0.000 E(NOE )=46.409 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 67 ------ stepsize= 0.0003 ----------------------- | Etotal =-18351.366 grad(E)=1.451 E(BOND)=596.889 E(ANGL)=219.518 | | E(DIHE)=2228.612 E(IMPR)=67.634 E(VDW )=1755.064 E(ELEC)=-23267.336 | | E(HARM)=0.000 E(CDIH)=1.954 E(NCS )=0.000 E(NOE )=46.300 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 68 ------ stepsize= -0.0001 ----------------------- | Etotal =-18351.516 grad(E)=1.075 E(BOND)=596.694 E(ANGL)=219.425 | | E(DIHE)=2228.637 E(IMPR)=67.181 E(VDW )=1754.544 E(ELEC)=-23266.288 | | E(HARM)=0.000 E(CDIH)=1.965 E(NCS )=0.000 E(NOE )=46.325 | | 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= 69 ------ stepsize= 0.0002 ----------------------- | Etotal =-18353.226 grad(E)=0.766 E(BOND)=597.116 E(ANGL)=219.369 | | E(DIHE)=2228.710 E(IMPR)=66.979 E(VDW )=1756.224 E(ELEC)=-23269.868 | | E(HARM)=0.000 E(CDIH)=2.006 E(NCS )=0.000 E(NOE )=46.238 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 70 ------ stepsize= 0.0000 ----------------------- | Etotal =-18353.281 grad(E)=0.900 E(BOND)=597.278 E(ANGL)=219.404 | | E(DIHE)=2228.727 E(IMPR)=67.115 E(VDW )=1756.593 E(ELEC)=-23270.635 | | E(HARM)=0.000 E(CDIH)=2.017 E(NCS )=0.000 E(NOE )=46.220 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 71 ------ stepsize= 0.0002 ----------------------- | Etotal =-18355.012 grad(E)=0.604 E(BOND)=597.231 E(ANGL)=219.080 | | E(DIHE)=2228.782 E(IMPR)=66.959 E(VDW )=1758.158 E(ELEC)=-23273.447 | | E(HARM)=0.000 E(CDIH)=2.077 E(NCS )=0.000 E(NOE )=46.147 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 72 ------ stepsize= 0.0001 ----------------------- | Etotal =-18355.333 grad(E)=0.807 E(BOND)=597.448 E(ANGL)=219.033 | | E(DIHE)=2228.829 E(IMPR)=67.189 E(VDW )=1759.210 E(ELEC)=-23275.279 | | E(HARM)=0.000 E(CDIH)=2.136 E(NCS )=0.000 E(NOE )=46.102 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 73 ------ stepsize= 0.0003 ----------------------- | Etotal =-18357.086 grad(E)=0.830 E(BOND)=596.683 E(ANGL)=219.019 | | E(DIHE)=2228.554 E(IMPR)=67.320 E(VDW )=1761.444 E(ELEC)=-23278.220 | | E(HARM)=0.000 E(CDIH)=1.994 E(NCS )=0.000 E(NOE )=46.122 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 74 ------ stepsize= 0.0000 ----------------------- | Etotal =-18357.094 grad(E)=0.887 E(BOND)=596.667 E(ANGL)=219.042 | | E(DIHE)=2228.535 E(IMPR)=67.373 E(VDW )=1761.605 E(ELEC)=-23278.428 | | E(HARM)=0.000 E(CDIH)=1.987 E(NCS )=0.000 E(NOE )=46.124 | | 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= 75 ------ stepsize= 0.0003 ----------------------- | Etotal =-18357.951 grad(E)=1.463 E(BOND)=596.302 E(ANGL)=218.630 | | E(DIHE)=2228.300 E(IMPR)=68.220 E(VDW )=1764.161 E(ELEC)=-23281.741 | | E(HARM)=0.000 E(CDIH)=1.998 E(NCS )=0.000 E(NOE )=46.179 | | 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= 76 ------ stepsize= -0.0001 ----------------------- | Etotal =-18358.258 grad(E)=0.918 E(BOND)=596.330 E(ANGL)=218.704 | | E(DIHE)=2228.378 E(IMPR)=67.516 E(VDW )=1763.281 E(ELEC)=-23280.619 | | E(HARM)=0.000 E(CDIH)=1.993 E(NCS )=0.000 E(NOE )=46.159 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 77 ------ stepsize= 0.0002 ----------------------- | Etotal =-18359.724 grad(E)=0.656 E(BOND)=596.269 E(ANGL)=218.281 | | E(DIHE)=2228.392 E(IMPR)=67.260 E(VDW )=1764.998 E(ELEC)=-23283.191 | | E(HARM)=0.000 E(CDIH)=2.082 E(NCS )=0.000 E(NOE )=46.185 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 78 ------ stepsize= 0.0001 ----------------------- | Etotal =-18359.831 grad(E)=0.825 E(BOND)=596.381 E(ANGL)=218.208 | | E(DIHE)=2228.400 E(IMPR)=67.342 E(VDW )=1765.617 E(ELEC)=-23284.097 | | E(HARM)=0.000 E(CDIH)=2.123 E(NCS )=0.000 E(NOE )=46.195 | | 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= 79 ------ stepsize= 0.0003 ----------------------- | Etotal =-18360.836 grad(E)=1.082 E(BOND)=596.587 E(ANGL)=218.277 | | E(DIHE)=2228.321 E(IMPR)=67.540 E(VDW )=1767.513 E(ELEC)=-23287.302 | | E(HARM)=0.000 E(CDIH)=2.074 E(NCS )=0.000 E(NOE )=46.154 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 80 ------ stepsize= 0.0000 ----------------------- | Etotal =-18360.884 grad(E)=0.880 E(BOND)=596.513 E(ANGL)=218.240 | | E(DIHE)=2228.334 E(IMPR)=67.350 E(VDW )=1767.175 E(ELEC)=-23286.739 | | E(HARM)=0.000 E(CDIH)=2.082 E(NCS )=0.000 E(NOE )=46.161 | | 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= 81 ------ stepsize= 0.0002 ----------------------- | Etotal =-18362.148 grad(E)=0.627 E(BOND)=596.716 E(ANGL)=218.495 | | E(DIHE)=2228.182 E(IMPR)=67.175 E(VDW )=1768.723 E(ELEC)=-23289.518 | | E(HARM)=0.000 E(CDIH)=1.970 E(NCS )=0.000 E(NOE )=46.109 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 82 ------ stepsize= 0.0000 ----------------------- | Etotal =-18362.202 grad(E)=0.752 E(BOND)=596.846 E(ANGL)=218.609 | | E(DIHE)=2228.147 E(IMPR)=67.250 E(VDW )=1769.120 E(ELEC)=-23290.216 | | E(HARM)=0.000 E(CDIH)=1.947 E(NCS )=0.000 E(NOE )=46.096 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 83 ------ stepsize= 0.0002 ----------------------- | Etotal =-18363.209 grad(E)=0.874 E(BOND)=597.064 E(ANGL)=218.417 | | E(DIHE)=2228.078 E(IMPR)=67.309 E(VDW )=1770.521 E(ELEC)=-23292.615 | | E(HARM)=0.000 E(CDIH)=1.963 E(NCS )=0.000 E(NOE )=46.055 | | 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= 84 ------ stepsize= 0.0000 ----------------------- | Etotal =-18363.210 grad(E)=0.913 E(BOND)=597.081 E(ANGL)=218.414 | | E(DIHE)=2228.075 E(IMPR)=67.340 E(VDW )=1770.584 E(ELEC)=-23292.721 | | E(HARM)=0.000 E(CDIH)=1.964 E(NCS )=0.000 E(NOE )=46.053 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 85 ------ stepsize= 0.0002 ----------------------- | Etotal =-18364.450 grad(E)=0.621 E(BOND)=597.387 E(ANGL)=218.021 | | E(DIHE)=2228.108 E(IMPR)=67.145 E(VDW )=1772.106 E(ELEC)=-23295.288 | | E(HARM)=0.000 E(CDIH)=2.056 E(NCS )=0.000 E(NOE )=46.016 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 86 ------ stepsize= 0.0000 ----------------------- | Etotal =-18364.518 grad(E)=0.757 E(BOND)=597.556 E(ANGL)=217.956 | | E(DIHE)=2228.120 E(IMPR)=67.238 E(VDW )=1772.565 E(ELEC)=-23296.048 | | E(HARM)=0.000 E(CDIH)=2.088 E(NCS )=0.000 E(NOE )=46.006 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 87 ------ stepsize= 0.0002 ----------------------- | Etotal =-18365.805 grad(E)=0.518 E(BOND)=597.715 E(ANGL)=217.891 | | E(DIHE)=2228.295 E(IMPR)=66.890 E(VDW )=1774.114 E(ELEC)=-23298.750 | | E(HARM)=0.000 E(CDIH)=2.094 E(NCS )=0.000 E(NOE )=45.946 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 88 ------ stepsize= 0.0002 ----------------------- | Etotal =-18366.086 grad(E)=0.705 E(BOND)=598.035 E(ANGL)=217.980 | | E(DIHE)=2228.437 E(IMPR)=66.908 E(VDW )=1775.277 E(ELEC)=-23300.734 | | E(HARM)=0.000 E(CDIH)=2.105 E(NCS )=0.000 E(NOE )=45.905 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 89 ------ stepsize= 0.0004 ----------------------- | Etotal =-18367.441 grad(E)=0.672 E(BOND)=598.656 E(ANGL)=218.500 | | E(DIHE)=2228.502 E(IMPR)=66.804 E(VDW )=1777.810 E(ELEC)=-23305.574 | | E(HARM)=0.000 E(CDIH)=2.020 E(NCS )=0.000 E(NOE )=45.840 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 90 ------ stepsize= 0.0000 ----------------------- | Etotal =-18367.441 grad(E)=0.670 E(BOND)=598.653 E(ANGL)=218.498 | | E(DIHE)=2228.502 E(IMPR)=66.802 E(VDW )=1777.803 E(ELEC)=-23305.561 | | E(HARM)=0.000 E(CDIH)=2.020 E(NCS )=0.000 E(NOE )=45.841 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 91 ------ stepsize= 0.0004 ----------------------- | Etotal =-18368.546 grad(E)=0.861 E(BOND)=598.972 E(ANGL)=218.414 | | E(DIHE)=2228.381 E(IMPR)=66.860 E(VDW )=1780.076 E(ELEC)=-23309.137 | | E(HARM)=0.000 E(CDIH)=2.040 E(NCS )=0.000 E(NOE )=45.848 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 92 ------ stepsize= 0.0000 ----------------------- | Etotal =-18368.557 grad(E)=0.782 E(BOND)=598.912 E(ANGL)=218.401 | | E(DIHE)=2228.391 E(IMPR)=66.805 E(VDW )=1779.871 E(ELEC)=-23308.819 | | E(HARM)=0.000 E(CDIH)=2.036 E(NCS )=0.000 E(NOE )=45.847 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 93 ------ stepsize= 0.0002 ----------------------- | Etotal =-18369.097 grad(E)=1.185 E(BOND)=598.813 E(ANGL)=218.180 | | E(DIHE)=2228.293 E(IMPR)=67.138 E(VDW )=1781.902 E(ELEC)=-23311.352 | | E(HARM)=0.000 E(CDIH)=2.035 E(NCS )=0.000 E(NOE )=45.894 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 94 ------ stepsize= -0.0001 ----------------------- | Etotal =-18369.293 grad(E)=0.736 E(BOND)=598.791 E(ANGL)=218.212 | | E(DIHE)=2228.324 E(IMPR)=66.755 E(VDW )=1781.204 E(ELEC)=-23310.491 | | E(HARM)=0.000 E(CDIH)=2.034 E(NCS )=0.000 E(NOE )=45.877 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 95 ------ stepsize= 0.0002 ----------------------- | Etotal =-18370.249 grad(E)=0.515 E(BOND)=598.339 E(ANGL)=217.974 | | E(DIHE)=2228.368 E(IMPR)=66.558 E(VDW )=1782.346 E(ELEC)=-23311.729 | | E(HARM)=0.000 E(CDIH)=1.984 E(NCS )=0.000 E(NOE )=45.911 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 96 ------ stepsize= 0.0001 ----------------------- | Etotal =-18370.504 grad(E)=0.718 E(BOND)=598.121 E(ANGL)=217.883 | | E(DIHE)=2228.413 E(IMPR)=66.632 E(VDW )=1783.329 E(ELEC)=-23312.775 | | E(HARM)=0.000 E(CDIH)=1.951 E(NCS )=0.000 E(NOE )=45.942 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 97 ------ stepsize= 0.0003 ----------------------- | Etotal =-18371.430 grad(E)=0.994 E(BOND)=597.915 E(ANGL)=218.047 | | E(DIHE)=2228.385 E(IMPR)=66.704 E(VDW )=1785.354 E(ELEC)=-23315.798 | | E(HARM)=0.000 E(CDIH)=1.937 E(NCS )=0.000 E(NOE )=46.025 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 98 ------ stepsize= 0.0000 ----------------------- | Etotal =-18371.466 grad(E)=0.826 E(BOND)=597.911 E(ANGL)=217.996 | | E(DIHE)=2228.388 E(IMPR)=66.578 E(VDW )=1785.023 E(ELEC)=-23315.311 | | E(HARM)=0.000 E(CDIH)=1.939 E(NCS )=0.000 E(NOE )=46.011 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 99 ------ stepsize= 0.0002 ----------------------- | Etotal =-18372.409 grad(E)=0.717 E(BOND)=598.060 E(ANGL)=218.303 | | E(DIHE)=2228.220 E(IMPR)=66.410 E(VDW )=1786.747 E(ELEC)=-23318.192 | | E(HARM)=0.000 E(CDIH)=1.960 E(NCS )=0.000 E(NOE )=46.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0000 ----------------------- | Etotal =-18372.409 grad(E)=0.703 E(BOND)=598.053 E(ANGL)=218.294 | | E(DIHE)=2228.223 E(IMPR)=66.402 E(VDW )=1786.713 E(ELEC)=-23318.136 | | E(HARM)=0.000 E(CDIH)=1.959 E(NCS )=0.000 E(NOE )=46.083 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 101 ------ stepsize= 0.0002 ----------------------- | Etotal =-18373.280 grad(E)=0.535 E(BOND)=598.105 E(ANGL)=218.281 | | E(DIHE)=2228.225 E(IMPR)=66.219 E(VDW )=1787.919 E(ELEC)=-23320.141 | | E(HARM)=0.000 E(CDIH)=1.967 E(NCS )=0.000 E(NOE )=46.145 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 102 ------ stepsize= 0.0001 ----------------------- | Etotal =-18373.357 grad(E)=0.692 E(BOND)=598.195 E(ANGL)=218.317 | | E(DIHE)=2228.229 E(IMPR)=66.291 E(VDW )=1788.404 E(ELEC)=-23320.936 | | E(HARM)=0.000 E(CDIH)=1.972 E(NCS )=0.000 E(NOE )=46.170 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 103 ------ stepsize= 0.0003 ----------------------- | Etotal =-18374.174 grad(E)=0.748 E(BOND)=598.211 E(ANGL)=217.979 | | E(DIHE)=2228.359 E(IMPR)=66.272 E(VDW )=1790.093 E(ELEC)=-23323.252 | | E(HARM)=0.000 E(CDIH)=1.926 E(NCS )=0.000 E(NOE )=46.239 | | 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= 104 ------ stepsize= 0.0000 ----------------------- | Etotal =-18374.185 grad(E)=0.668 E(BOND)=598.188 E(ANGL)=218.001 | | E(DIHE)=2228.345 E(IMPR)=66.218 E(VDW )=1789.918 E(ELEC)=-23323.017 | | E(HARM)=0.000 E(CDIH)=1.929 E(NCS )=0.000 E(NOE )=46.232 | | 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= 105 ------ stepsize= 0.0002 ----------------------- | Etotal =-18375.115 grad(E)=0.522 E(BOND)=598.176 E(ANGL)=217.590 | | E(DIHE)=2228.438 E(IMPR)=65.998 E(VDW )=1791.391 E(ELEC)=-23324.871 | | E(HARM)=0.000 E(CDIH)=1.895 E(NCS )=0.000 E(NOE )=46.268 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 106 ------ stepsize= 0.0001 ----------------------- | Etotal =-18375.157 grad(E)=0.634 E(BOND)=598.226 E(ANGL)=217.518 | | E(DIHE)=2228.465 E(IMPR)=66.042 E(VDW )=1791.782 E(ELEC)=-23325.356 | | E(HARM)=0.000 E(CDIH)=1.888 E(NCS )=0.000 E(NOE )=46.278 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 107 ------ stepsize= 0.0003 ----------------------- | Etotal =-18376.245 grad(E)=0.482 E(BOND)=598.753 E(ANGL)=217.338 | | E(DIHE)=2228.558 E(IMPR)=65.810 E(VDW )=1793.390 E(ELEC)=-23328.312 | | E(HARM)=0.000 E(CDIH)=1.918 E(NCS )=0.000 E(NOE )=46.300 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 108 ------ stepsize= 0.0001 ----------------------- | Etotal =-18376.313 grad(E)=0.602 E(BOND)=599.017 E(ANGL)=217.343 | | E(DIHE)=2228.592 E(IMPR)=65.837 E(VDW )=1793.911 E(ELEC)=-23329.254 | | E(HARM)=0.000 E(CDIH)=1.933 E(NCS )=0.000 E(NOE )=46.308 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 109 ------ stepsize= 0.0004 ----------------------- | Etotal =-18377.165 grad(E)=0.934 E(BOND)=599.900 E(ANGL)=217.322 | | E(DIHE)=2228.610 E(IMPR)=66.131 E(VDW )=1795.905 E(ELEC)=-23333.289 | | E(HARM)=0.000 E(CDIH)=1.946 E(NCS )=0.000 E(NOE )=46.310 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= -0.0001 ----------------------- | Etotal =-18377.194 grad(E)=0.786 E(BOND)=599.725 E(ANGL)=217.298 | | E(DIHE)=2228.606 E(IMPR)=66.003 E(VDW )=1795.596 E(ELEC)=-23332.672 | | E(HARM)=0.000 E(CDIH)=1.942 E(NCS )=0.000 E(NOE )=46.309 | | 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= 111 ------ stepsize= 0.0002 ----------------------- | Etotal =-18377.894 grad(E)=0.801 E(BOND)=600.357 E(ANGL)=217.199 | | E(DIHE)=2228.722 E(IMPR)=65.963 E(VDW )=1797.299 E(ELEC)=-23335.668 | | E(HARM)=0.000 E(CDIH)=1.962 E(NCS )=0.000 E(NOE )=46.272 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 112 ------ stepsize= 0.0000 ----------------------- | Etotal =-18377.925 grad(E)=0.650 E(BOND)=600.222 E(ANGL)=217.197 | | E(DIHE)=2228.701 E(IMPR)=65.872 E(VDW )=1797.007 E(ELEC)=-23335.158 | | E(HARM)=0.000 E(CDIH)=1.957 E(NCS )=0.000 E(NOE )=46.278 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 113 ------ stepsize= 0.0002 ----------------------- | Etotal =-18378.646 grad(E)=0.500 E(BOND)=600.115 E(ANGL)=216.891 | | E(DIHE)=2228.785 E(IMPR)=65.845 E(VDW )=1797.924 E(ELEC)=-23336.401 | | E(HARM)=0.000 E(CDIH)=1.959 E(NCS )=0.000 E(NOE )=46.236 | | 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= 114 ------ stepsize= 0.0001 ----------------------- | Etotal =-18378.833 grad(E)=0.735 E(BOND)=600.137 E(ANGL)=216.711 | | E(DIHE)=2228.857 E(IMPR)=66.028 E(VDW )=1798.696 E(ELEC)=-23337.428 | | E(HARM)=0.000 E(CDIH)=1.965 E(NCS )=0.000 E(NOE )=46.202 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 115 ------ stepsize= 0.0002 ----------------------- | Etotal =-18379.552 grad(E)=0.749 E(BOND)=600.061 E(ANGL)=216.491 | | E(DIHE)=2228.760 E(IMPR)=66.251 E(VDW )=1800.384 E(ELEC)=-23339.576 | | E(HARM)=0.000 E(CDIH)=1.941 E(NCS )=0.000 E(NOE )=46.135 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 116 ------ stepsize= 0.0000 ----------------------- | Etotal =-18379.585 grad(E)=0.606 E(BOND)=600.043 E(ANGL)=216.509 | | E(DIHE)=2228.776 E(IMPR)=66.114 E(VDW )=1800.090 E(ELEC)=-23339.207 | | E(HARM)=0.000 E(CDIH)=1.944 E(NCS )=0.000 E(NOE )=46.146 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 117 ------ stepsize= 0.0002 ----------------------- | Etotal =-18380.332 grad(E)=0.453 E(BOND)=599.893 E(ANGL)=216.614 | | E(DIHE)=2228.712 E(IMPR)=65.988 E(VDW )=1801.077 E(ELEC)=-23340.663 | | E(HARM)=0.000 E(CDIH)=1.907 E(NCS )=0.000 E(NOE )=46.139 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 118 ------ stepsize= 0.0002 ----------------------- | Etotal =-18380.551 grad(E)=0.662 E(BOND)=599.916 E(ANGL)=216.808 | | E(DIHE)=2228.658 E(IMPR)=66.047 E(VDW )=1801.983 E(ELEC)=-23341.975 | | E(HARM)=0.000 E(CDIH)=1.880 E(NCS )=0.000 E(NOE )=46.133 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 119 ------ stepsize= 0.0003 ----------------------- | Etotal =-18380.958 grad(E)=1.131 E(BOND)=599.895 E(ANGL)=217.243 | | E(DIHE)=2228.717 E(IMPR)=66.146 E(VDW )=1803.910 E(ELEC)=-23344.887 | | E(HARM)=0.000 E(CDIH)=1.905 E(NCS )=0.000 E(NOE )=46.113 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= -0.0001 ----------------------- | Etotal =-18381.163 grad(E)=0.676 E(BOND)=599.850 E(ANGL)=217.047 | | E(DIHE)=2228.694 E(IMPR)=65.857 E(VDW )=1803.199 E(ELEC)=-23343.824 | | E(HARM)=0.000 E(CDIH)=1.895 E(NCS )=0.000 E(NOE )=46.120 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 121 ------ stepsize= 0.0002 ----------------------- | Etotal =-18381.986 grad(E)=0.445 E(BOND)=599.636 E(ANGL)=217.133 | | E(DIHE)=2228.754 E(IMPR)=65.651 E(VDW )=1804.392 E(ELEC)=-23345.589 | | E(HARM)=0.000 E(CDIH)=1.937 E(NCS )=0.000 E(NOE )=46.098 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 122 ------ stepsize= 0.0001 ----------------------- | Etotal =-18382.098 grad(E)=0.578 E(BOND)=599.625 E(ANGL)=217.243 | | E(DIHE)=2228.789 E(IMPR)=65.679 E(VDW )=1805.030 E(ELEC)=-23346.515 | | E(HARM)=0.000 E(CDIH)=1.964 E(NCS )=0.000 E(NOE )=46.088 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 123 ------ stepsize= 0.0003 ----------------------- | Etotal =-18382.971 grad(E)=0.432 E(BOND)=599.156 E(ANGL)=217.102 | | E(DIHE)=2228.849 E(IMPR)=65.697 E(VDW )=1806.311 E(ELEC)=-23348.065 | | E(HARM)=0.000 E(CDIH)=1.902 E(NCS )=0.000 E(NOE )=46.078 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 124 ------ stepsize= 0.0001 ----------------------- | Etotal =-18383.045 grad(E)=0.555 E(BOND)=599.058 E(ANGL)=217.105 | | E(DIHE)=2228.876 E(IMPR)=65.808 E(VDW )=1806.814 E(ELEC)=-23348.662 | | E(HARM)=0.000 E(CDIH)=1.881 E(NCS )=0.000 E(NOE )=46.075 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0004 ----------------------- | Etotal =-18383.829 grad(E)=0.698 E(BOND)=598.808 E(ANGL)=217.169 | | E(DIHE)=2228.751 E(IMPR)=66.022 E(VDW )=1808.477 E(ELEC)=-23351.069 | | E(HARM)=0.000 E(CDIH)=1.904 E(NCS )=0.000 E(NOE )=46.109 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 126 ------ stepsize= 0.0000 ----------------------- | Etotal =-18383.838 grad(E)=0.631 E(BOND)=598.805 E(ANGL)=217.149 | | E(DIHE)=2228.762 E(IMPR)=65.966 E(VDW )=1808.322 E(ELEC)=-23350.848 | | E(HARM)=0.000 E(CDIH)=1.901 E(NCS )=0.000 E(NOE )=46.105 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 127 ------ stepsize= 0.0003 ----------------------- | Etotal =-18384.106 grad(E)=1.081 E(BOND)=599.052 E(ANGL)=217.317 | | E(DIHE)=2228.719 E(IMPR)=66.333 E(VDW )=1809.794 E(ELEC)=-23353.431 | | E(HARM)=0.000 E(CDIH)=1.968 E(NCS )=0.000 E(NOE )=46.143 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 128 ------ stepsize= -0.0001 ----------------------- | Etotal =-18384.315 grad(E)=0.600 E(BOND)=598.906 E(ANGL)=217.218 | | E(DIHE)=2228.734 E(IMPR)=65.961 E(VDW )=1809.204 E(ELEC)=-23352.405 | | E(HARM)=0.000 E(CDIH)=1.940 E(NCS )=0.000 E(NOE )=46.127 | | 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= 129 ------ stepsize= 0.0002 ----------------------- | Etotal =-18384.925 grad(E)=0.421 E(BOND)=599.113 E(ANGL)=217.334 | | E(DIHE)=2228.757 E(IMPR)=65.791 E(VDW )=1809.941 E(ELEC)=-23353.984 | | E(HARM)=0.000 E(CDIH)=1.970 E(NCS )=0.000 E(NOE )=46.152 | | E(COUP)=0.000 E(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= 0.0001 ----------------------- | Etotal =-18385.065 grad(E)=0.581 E(BOND)=599.368 E(ANGL)=217.488 | | E(DIHE)=2228.776 E(IMPR)=65.805 E(VDW )=1810.507 E(ELEC)=-23355.179 | | E(HARM)=0.000 E(CDIH)=1.997 E(NCS )=0.000 E(NOE )=46.173 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 131 ------ stepsize= 0.0003 ----------------------- | Etotal =-18385.631 grad(E)=0.775 E(BOND)=599.822 E(ANGL)=217.683 | | E(DIHE)=2228.746 E(IMPR)=65.844 E(VDW )=1811.669 E(ELEC)=-23357.524 | | E(HARM)=0.000 E(CDIH)=1.941 E(NCS )=0.000 E(NOE )=46.187 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 132 ------ stepsize= 0.0000 ----------------------- | Etotal =-18385.655 grad(E)=0.638 E(BOND)=599.722 E(ANGL)=217.636 | | E(DIHE)=2228.750 E(IMPR)=65.763 E(VDW )=1811.472 E(ELEC)=-23357.132 | | E(HARM)=0.000 E(CDIH)=1.950 E(NCS )=0.000 E(NOE )=46.184 | | 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= 133 ------ stepsize= 0.0002 ----------------------- | Etotal =-18386.277 grad(E)=0.526 E(BOND)=600.010 E(ANGL)=217.581 | | E(DIHE)=2228.748 E(IMPR)=65.672 E(VDW )=1812.443 E(ELEC)=-23358.821 | | E(HARM)=0.000 E(CDIH)=1.917 E(NCS )=0.000 E(NOE )=46.174 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 134 ------ stepsize= 0.0000 ----------------------- | Etotal =-18386.279 grad(E)=0.555 E(BOND)=600.034 E(ANGL)=217.584 | | E(DIHE)=2228.748 E(IMPR)=65.685 E(VDW )=1812.499 E(ELEC)=-23358.918 | | E(HARM)=0.000 E(CDIH)=1.915 E(NCS )=0.000 E(NOE )=46.174 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 135 ------ stepsize= 0.0002 ----------------------- | Etotal =-18386.845 grad(E)=0.503 E(BOND)=600.143 E(ANGL)=217.405 | | E(DIHE)=2228.706 E(IMPR)=65.585 E(VDW )=1813.326 E(ELEC)=-23360.095 | | E(HARM)=0.000 E(CDIH)=1.953 E(NCS )=0.000 E(NOE )=46.133 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 136 ------ stepsize= 0.0000 ----------------------- | Etotal =-18386.867 grad(E)=0.607 E(BOND)=600.193 E(ANGL)=217.379 | | E(DIHE)=2228.697 E(IMPR)=65.626 E(VDW )=1813.523 E(ELEC)=-23360.371 | | E(HARM)=0.000 E(CDIH)=1.963 E(NCS )=0.000 E(NOE )=46.124 | | 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= 137 ------ stepsize= 0.0002 ----------------------- | Etotal =-18387.437 grad(E)=0.535 E(BOND)=600.446 E(ANGL)=217.268 | | E(DIHE)=2228.564 E(IMPR)=65.701 E(VDW )=1814.580 E(ELEC)=-23362.054 | | E(HARM)=0.000 E(CDIH)=1.997 E(NCS )=0.000 E(NOE )=46.061 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 138 ------ stepsize= 0.0000 ----------------------- | Etotal =-18387.438 grad(E)=0.519 E(BOND)=600.435 E(ANGL)=217.268 | | E(DIHE)=2228.568 E(IMPR)=65.689 E(VDW )=1814.549 E(ELEC)=-23362.005 | | E(HARM)=0.000 E(CDIH)=1.996 E(NCS )=0.000 E(NOE )=46.062 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0002 ----------------------- | Etotal =-18387.995 grad(E)=0.365 E(BOND)=600.610 E(ANGL)=217.401 | | E(DIHE)=2228.529 E(IMPR)=65.723 E(VDW )=1815.276 E(ELEC)=-23363.473 | | E(HARM)=0.000 E(CDIH)=1.915 E(NCS )=0.000 E(NOE )=46.023 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= 0.0001 ----------------------- | Etotal =-18388.063 grad(E)=0.481 E(BOND)=600.756 E(ANGL)=217.507 | | E(DIHE)=2228.513 E(IMPR)=65.833 E(VDW )=1815.637 E(ELEC)=-23364.191 | | E(HARM)=0.000 E(CDIH)=1.879 E(NCS )=0.000 E(NOE )=46.004 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 141 ------ stepsize= 0.0003 ----------------------- | Etotal =-18388.703 grad(E)=0.403 E(BOND)=600.688 E(ANGL)=217.505 | | E(DIHE)=2228.381 E(IMPR)=65.924 E(VDW )=1816.434 E(ELEC)=-23365.467 | | E(HARM)=0.000 E(CDIH)=1.853 E(NCS )=0.000 E(NOE )=45.979 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 142 ------ stepsize= 0.0001 ----------------------- | Etotal =-18388.728 grad(E)=0.487 E(BOND)=600.714 E(ANGL)=217.531 | | E(DIHE)=2228.350 E(IMPR)=66.001 E(VDW )=1816.632 E(ELEC)=-23365.778 | | E(HARM)=0.000 E(CDIH)=1.848 E(NCS )=0.000 E(NOE )=45.974 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 143 ------ stepsize= 0.0004 ----------------------- | Etotal =-18389.399 grad(E)=0.519 E(BOND)=600.193 E(ANGL)=217.239 | | E(DIHE)=2228.156 E(IMPR)=65.988 E(VDW )=1817.580 E(ELEC)=-23366.475 | | E(HARM)=0.000 E(CDIH)=1.957 E(NCS )=0.000 E(NOE )=45.963 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 144 ------ stepsize= 0.0000 ----------------------- | Etotal =-18389.399 grad(E)=0.524 E(BOND)=600.190 E(ANGL)=217.238 | | E(DIHE)=2228.155 E(IMPR)=65.990 E(VDW )=1817.588 E(ELEC)=-23366.480 | | E(HARM)=0.000 E(CDIH)=1.958 E(NCS )=0.000 E(NOE )=45.963 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 145 ------ stepsize= 0.0003 ----------------------- | Etotal =-18389.784 grad(E)=0.807 E(BOND)=600.078 E(ANGL)=217.136 | | E(DIHE)=2228.142 E(IMPR)=66.060 E(VDW )=1818.452 E(ELEC)=-23367.577 | | E(HARM)=0.000 E(CDIH)=1.946 E(NCS )=0.000 E(NOE )=45.979 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 146 ------ stepsize= -0.0001 ----------------------- | Etotal =-18389.869 grad(E)=0.546 E(BOND)=600.072 E(ANGL)=217.142 | | E(DIHE)=2228.145 E(IMPR)=65.911 E(VDW )=1818.192 E(ELEC)=-23367.252 | | E(HARM)=0.000 E(CDIH)=1.948 E(NCS )=0.000 E(NOE )=45.974 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 147 ------ stepsize= 0.0002 ----------------------- | Etotal =-18390.396 grad(E)=0.451 E(BOND)=600.342 E(ANGL)=217.222 | | E(DIHE)=2228.112 E(IMPR)=65.866 E(VDW )=1818.703 E(ELEC)=-23368.544 | | E(HARM)=0.000 E(CDIH)=1.896 E(NCS )=0.000 E(NOE )=46.008 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 148 ------ stepsize= 0.0000 ----------------------- | Etotal =-18390.403 grad(E)=0.506 E(BOND)=600.396 E(ANGL)=217.244 | | E(DIHE)=2228.108 E(IMPR)=65.891 E(VDW )=1818.773 E(ELEC)=-23368.718 | | E(HARM)=0.000 E(CDIH)=1.890 E(NCS )=0.000 E(NOE )=46.013 | | 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= 149 ------ stepsize= 0.0002 ----------------------- | Etotal =-18390.827 grad(E)=0.594 E(BOND)=600.722 E(ANGL)=217.267 | | E(DIHE)=2228.082 E(IMPR)=65.988 E(VDW )=1819.226 E(ELEC)=-23370.109 | | E(HARM)=0.000 E(CDIH)=1.918 E(NCS )=0.000 E(NOE )=46.079 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0000 ----------------------- | Etotal =-18390.829 grad(E)=0.555 E(BOND)=600.695 E(ANGL)=217.262 | | E(DIHE)=2228.084 E(IMPR)=65.963 E(VDW )=1819.196 E(ELEC)=-23370.018 | | E(HARM)=0.000 E(CDIH)=1.916 E(NCS )=0.000 E(NOE )=46.075 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 151 ------ stepsize= 0.0002 ----------------------- | Etotal =-18391.330 grad(E)=0.407 E(BOND)=600.827 E(ANGL)=217.222 | | E(DIHE)=2228.063 E(IMPR)=65.840 E(VDW )=1819.646 E(ELEC)=-23371.044 | | E(HARM)=0.000 E(CDIH)=1.966 E(NCS )=0.000 E(NOE )=46.151 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 152 ------ stepsize= 0.0000 ----------------------- | Etotal =-18391.346 grad(E)=0.479 E(BOND)=600.880 E(ANGL)=217.228 | | E(DIHE)=2228.059 E(IMPR)=65.860 E(VDW )=1819.743 E(ELEC)=-23371.262 | | E(HARM)=0.000 E(CDIH)=1.978 E(NCS )=0.000 E(NOE )=46.167 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 153 ------ stepsize= 0.0002 ----------------------- | Etotal =-18391.842 grad(E)=0.431 E(BOND)=600.700 E(ANGL)=217.071 | | E(DIHE)=2228.078 E(IMPR)=65.895 E(VDW )=1820.164 E(ELEC)=-23371.916 | | E(HARM)=0.000 E(CDIH)=1.922 E(NCS )=0.000 E(NOE )=46.244 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 154 ------ stepsize= 0.0001 ----------------------- | Etotal =-18391.890 grad(E)=0.578 E(BOND)=600.668 E(ANGL)=217.033 | | E(DIHE)=2228.088 E(IMPR)=65.990 E(VDW )=1820.345 E(ELEC)=-23372.191 | | E(HARM)=0.000 E(CDIH)=1.900 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 | ------------------------------------------------------------------------------- --------------- cycle= 155 ------ stepsize= 0.0002 ----------------------- | Etotal =-18392.213 grad(E)=0.763 E(BOND)=600.751 E(ANGL)=216.872 | | E(DIHE)=2228.176 E(IMPR)=66.154 E(VDW )=1820.913 E(ELEC)=-23373.297 | | E(HARM)=0.000 E(CDIH)=1.843 E(NCS )=0.000 E(NOE )=46.375 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 156 ------ stepsize= -0.0001 ----------------------- | Etotal =-18392.277 grad(E)=0.515 E(BOND)=600.701 E(ANGL)=216.901 | | E(DIHE)=2228.150 E(IMPR)=65.998 E(VDW )=1820.746 E(ELEC)=-23372.978 | | E(HARM)=0.000 E(CDIH)=1.858 E(NCS )=0.000 E(NOE )=46.346 | | 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= 157 ------ stepsize= 0.0002 ----------------------- | Etotal =-18392.722 grad(E)=0.335 E(BOND)=600.922 E(ANGL)=216.834 | | E(DIHE)=2228.216 E(IMPR)=65.871 E(VDW )=1821.016 E(ELEC)=-23373.870 | | E(HARM)=0.000 E(CDIH)=1.884 E(NCS )=0.000 E(NOE )=46.405 | | 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= 158 ------ stepsize= 0.0001 ----------------------- | Etotal =-18392.845 grad(E)=0.431 E(BOND)=601.203 E(ANGL)=216.829 | | E(DIHE)=2228.276 E(IMPR)=65.868 E(VDW )=1821.255 E(ELEC)=-23374.642 | | E(HARM)=0.000 E(CDIH)=1.909 E(NCS )=0.000 E(NOE )=46.457 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 159 ------ stepsize= 0.0003 ----------------------- | Etotal =-18393.378 grad(E)=0.327 E(BOND)=601.428 E(ANGL)=216.873 | | E(DIHE)=2228.290 E(IMPR)=65.799 E(VDW )=1821.540 E(ELEC)=-23375.829 | | E(HARM)=0.000 E(CDIH)=1.964 E(NCS )=0.000 E(NOE )=46.556 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= 0.0001 ----------------------- | Etotal =-18393.448 grad(E)=0.440 E(BOND)=601.617 E(ANGL)=216.943 | | E(DIHE)=2228.301 E(IMPR)=65.832 E(VDW )=1821.691 E(ELEC)=-23376.433 | | E(HARM)=0.000 E(CDIH)=1.995 E(NCS )=0.000 E(NOE )=46.607 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 161 ------ stepsize= 0.0004 ----------------------- | Etotal =-18393.972 grad(E)=0.573 E(BOND)=601.367 E(ANGL)=216.811 | | E(DIHE)=2228.290 E(IMPR)=65.900 E(VDW )=1822.108 E(ELEC)=-23377.068 | | E(HARM)=0.000 E(CDIH)=1.867 E(NCS )=0.000 E(NOE )=46.754 | | 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= 162 ------ stepsize= 0.0000 ----------------------- | Etotal =-18393.981 grad(E)=0.505 E(BOND)=601.374 E(ANGL)=216.812 | | E(DIHE)=2228.290 E(IMPR)=65.863 E(VDW )=1822.058 E(ELEC)=-23376.996 | | E(HARM)=0.000 E(CDIH)=1.880 E(NCS )=0.000 E(NOE )=46.737 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 163 ------ stepsize= 0.0003 ----------------------- | Etotal =-18394.298 grad(E)=0.755 E(BOND)=601.195 E(ANGL)=216.593 | | E(DIHE)=2228.346 E(IMPR)=65.984 E(VDW )=1822.323 E(ELEC)=-23377.408 | | E(HARM)=0.000 E(CDIH)=1.869 E(NCS )=0.000 E(NOE )=46.800 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 164 ------ stepsize= -0.0001 ----------------------- | Etotal =-18394.361 grad(E)=0.518 E(BOND)=601.219 E(ANGL)=216.639 | | E(DIHE)=2228.329 E(IMPR)=65.846 E(VDW )=1822.244 E(ELEC)=-23377.291 | | E(HARM)=0.000 E(CDIH)=1.872 E(NCS )=0.000 E(NOE )=46.781 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 165 ------ stepsize= 0.0002 ----------------------- | Etotal =-18394.810 grad(E)=0.386 E(BOND)=601.169 E(ANGL)=216.472 | | E(DIHE)=2228.340 E(IMPR)=65.841 E(VDW )=1822.406 E(ELEC)=-23377.755 | | E(HARM)=0.000 E(CDIH)=1.948 E(NCS )=0.000 E(NOE )=46.769 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 166 ------ stepsize= 0.0000 ----------------------- | Etotal =-18394.826 grad(E)=0.457 E(BOND)=601.182 E(ANGL)=216.448 | | E(DIHE)=2228.343 E(IMPR)=65.882 E(VDW )=1822.444 E(ELEC)=-23377.859 | | E(HARM)=0.000 E(CDIH)=1.967 E(NCS )=0.000 E(NOE )=46.766 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 167 ------ stepsize= 0.0002 ----------------------- | Etotal =-18395.224 grad(E)=0.436 E(BOND)=601.158 E(ANGL)=216.694 | | E(DIHE)=2228.297 E(IMPR)=65.725 E(VDW )=1822.705 E(ELEC)=-23378.487 | | E(HARM)=0.000 E(CDIH)=1.989 E(NCS )=0.000 E(NOE )=46.696 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 168 ------ stepsize= 0.0000 ----------------------- | Etotal =-18395.227 grad(E)=0.478 E(BOND)=601.164 E(ANGL)=216.724 | | E(DIHE)=2228.293 E(IMPR)=65.730 E(VDW )=1822.732 E(ELEC)=-23378.551 | | E(HARM)=0.000 E(CDIH)=1.992 E(NCS )=0.000 E(NOE )=46.689 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 169 ------ stepsize= 0.0002 ----------------------- | Etotal =-18395.580 grad(E)=0.523 E(BOND)=601.075 E(ANGL)=217.183 | | E(DIHE)=2228.094 E(IMPR)=65.689 E(VDW )=1823.085 E(ELEC)=-23379.239 | | E(HARM)=0.000 E(CDIH)=1.942 E(NCS )=0.000 E(NOE )=46.590 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 170 ------ stepsize= 0.0000 ----------------------- | Etotal =-18395.585 grad(E)=0.465 E(BOND)=601.075 E(ANGL)=217.128 | | E(DIHE)=2228.115 E(IMPR)=65.668 E(VDW )=1823.047 E(ELEC)=-23379.165 | | E(HARM)=0.000 E(CDIH)=1.947 E(NCS )=0.000 E(NOE )=46.601 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 171 ------ stepsize= 0.0002 ----------------------- | Etotal =-18395.961 grad(E)=0.438 E(BOND)=600.958 E(ANGL)=217.317 | | E(DIHE)=2228.063 E(IMPR)=65.576 E(VDW )=1823.329 E(ELEC)=-23379.622 | | E(HARM)=0.000 E(CDIH)=1.914 E(NCS )=0.000 E(NOE )=46.504 | | 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= 172 ------ stepsize= 0.0000 ----------------------- | Etotal =-18395.965 grad(E)=0.484 E(BOND)=600.953 E(ANGL)=217.345 | | E(DIHE)=2228.058 E(IMPR)=65.588 E(VDW )=1823.361 E(ELEC)=-23379.673 | | E(HARM)=0.000 E(CDIH)=1.910 E(NCS )=0.000 E(NOE )=46.493 | | 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= 173 ------ stepsize= 0.0002 ----------------------- | Etotal =-18396.260 grad(E)=0.555 E(BOND)=600.939 E(ANGL)=217.279 | | E(DIHE)=2228.135 E(IMPR)=65.576 E(VDW )=1823.638 E(ELEC)=-23380.150 | | E(HARM)=0.000 E(CDIH)=1.945 E(NCS )=0.000 E(NOE )=46.379 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 174 ------ stepsize= 0.0000 ----------------------- | Etotal =-18396.276 grad(E)=0.447 E(BOND)=600.928 E(ANGL)=217.282 | | E(DIHE)=2228.120 E(IMPR)=65.534 E(VDW )=1823.586 E(ELEC)=-23380.064 | | E(HARM)=0.000 E(CDIH)=1.938 E(NCS )=0.000 E(NOE )=46.399 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0002 ----------------------- | Etotal =-18396.651 grad(E)=0.304 E(BOND)=601.010 E(ANGL)=217.071 | | E(DIHE)=2228.082 E(IMPR)=65.594 E(VDW )=1823.783 E(ELEC)=-23380.469 | | E(HARM)=0.000 E(CDIH)=1.969 E(NCS )=0.000 E(NOE )=46.308 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 176 ------ stepsize= 0.0001 ----------------------- | Etotal =-18396.723 grad(E)=0.410 E(BOND)=601.119 E(ANGL)=216.965 | | E(DIHE)=2228.058 E(IMPR)=65.714 E(VDW )=1823.917 E(ELEC)=-23380.736 | | E(HARM)=0.000 E(CDIH)=1.992 E(NCS )=0.000 E(NOE )=46.249 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 177 ------ stepsize= 0.0003 ----------------------- | Etotal =-18397.169 grad(E)=0.361 E(BOND)=601.418 E(ANGL)=216.968 | | E(DIHE)=2228.086 E(IMPR)=65.745 E(VDW )=1824.217 E(ELEC)=-23381.632 | | E(HARM)=0.000 E(CDIH)=1.905 E(NCS )=0.000 E(NOE )=46.123 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 178 ------ stepsize= 0.0001 ----------------------- | Etotal =-18397.189 grad(E)=0.440 E(BOND)=601.526 E(ANGL)=216.989 | | E(DIHE)=2228.094 E(IMPR)=65.789 E(VDW )=1824.296 E(ELEC)=-23381.860 | | E(HARM)=0.000 E(CDIH)=1.886 E(NCS )=0.000 E(NOE )=46.092 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 179 ------ stepsize= 0.0003 ----------------------- | Etotal =-18397.414 grad(E)=0.744 E(BOND)=602.087 E(ANGL)=216.904 | | E(DIHE)=2228.055 E(IMPR)=65.966 E(VDW )=1824.632 E(ELEC)=-23382.906 | | E(HARM)=0.000 E(CDIH)=1.894 E(NCS )=0.000 E(NOE )=45.954 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 180 ------ stepsize= -0.0001 ----------------------- | Etotal =-18397.496 grad(E)=0.468 E(BOND)=601.865 E(ANGL)=216.915 | | E(DIHE)=2228.067 E(IMPR)=65.802 E(VDW )=1824.515 E(ELEC)=-23382.551 | | E(HARM)=0.000 E(CDIH)=1.891 E(NCS )=0.000 E(NOE )=46.000 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 181 ------ stepsize= 0.0002 ----------------------- | Etotal =-18397.854 grad(E)=0.343 E(BOND)=602.163 E(ANGL)=216.738 | | E(DIHE)=2228.055 E(IMPR)=65.720 E(VDW )=1824.703 E(ELEC)=-23383.123 | | E(HARM)=0.000 E(CDIH)=1.958 E(NCS )=0.000 E(NOE )=45.932 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 182 ------ stepsize= 0.0000 ----------------------- | Etotal =-18397.864 grad(E)=0.399 E(BOND)=602.238 E(ANGL)=216.714 | | E(DIHE)=2228.053 E(IMPR)=65.732 E(VDW )=1824.741 E(ELEC)=-23383.234 | | E(HARM)=0.000 E(CDIH)=1.973 E(NCS )=0.000 E(NOE )=45.919 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 183 ------ stepsize= 0.0002 ----------------------- | Etotal =-18398.193 grad(E)=0.360 E(BOND)=602.202 E(ANGL)=216.547 | | E(DIHE)=2228.072 E(IMPR)=65.711 E(VDW )=1824.931 E(ELEC)=-23383.529 | | E(HARM)=0.000 E(CDIH)=1.972 E(NCS )=0.000 E(NOE )=45.901 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 184 ------ stepsize= 0.0001 ----------------------- | Etotal =-18398.213 grad(E)=0.454 E(BOND)=602.212 E(ANGL)=216.509 | | E(DIHE)=2228.078 E(IMPR)=65.748 E(VDW )=1824.992 E(ELEC)=-23383.621 | | E(HARM)=0.000 E(CDIH)=1.973 E(NCS )=0.000 E(NOE )=45.896 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 185 ------ stepsize= 0.0002 ----------------------- | Etotal =-18398.537 grad(E)=0.418 E(BOND)=602.078 E(ANGL)=216.445 | | E(DIHE)=2228.079 E(IMPR)=65.666 E(VDW )=1825.269 E(ELEC)=-23383.922 | | E(HARM)=0.000 E(CDIH)=1.931 E(NCS )=0.000 E(NOE )=45.918 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 186 ------ stepsize= 0.0000 ----------------------- | Etotal =-18398.538 grad(E)=0.390 E(BOND)=602.081 E(ANGL)=216.446 | | E(DIHE)=2228.078 E(IMPR)=65.658 E(VDW )=1825.251 E(ELEC)=-23383.902 | | E(HARM)=0.000 E(CDIH)=1.933 E(NCS )=0.000 E(NOE )=45.916 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 187 ------ stepsize= 0.0002 ----------------------- | Etotal =-18398.887 grad(E)=0.267 E(BOND)=601.977 E(ANGL)=216.442 | | E(DIHE)=2228.029 E(IMPR)=65.666 E(VDW )=1825.386 E(ELEC)=-23384.268 | | E(HARM)=0.000 E(CDIH)=1.924 E(NCS )=0.000 E(NOE )=45.957 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 188 ------ stepsize= 0.0002 ----------------------- | Etotal =-18398.975 grad(E)=0.364 E(BOND)=601.968 E(ANGL)=216.485 | | E(DIHE)=2227.991 E(IMPR)=65.733 E(VDW )=1825.500 E(ELEC)=-23384.563 | | E(HARM)=0.000 E(CDIH)=1.919 E(NCS )=0.000 E(NOE )=45.991 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 189 ------ stepsize= 0.0004 ----------------------- | Etotal =-18399.269 grad(E)=0.561 E(BOND)=601.808 E(ANGL)=216.525 | | E(DIHE)=2228.074 E(IMPR)=65.732 E(VDW )=1825.551 E(ELEC)=-23385.002 | | E(HARM)=0.000 E(CDIH)=1.969 E(NCS )=0.000 E(NOE )=46.074 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 190 ------ stepsize= -0.0001 ----------------------- | Etotal =-18399.284 grad(E)=0.455 E(BOND)=601.818 E(ANGL)=216.507 | | E(DIHE)=2228.058 E(IMPR)=65.697 E(VDW )=1825.541 E(ELEC)=-23384.923 | | E(HARM)=0.000 E(CDIH)=1.959 E(NCS )=0.000 E(NOE )=46.059 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 191 ------ stepsize= 0.0002 ----------------------- | Etotal =-18399.491 grad(E)=0.539 E(BOND)=601.617 E(ANGL)=216.473 | | E(DIHE)=2228.096 E(IMPR)=65.689 E(VDW )=1825.524 E(ELEC)=-23384.982 | | E(HARM)=0.000 E(CDIH)=1.964 E(NCS )=0.000 E(NOE )=46.128 | | 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= 192 ------ stepsize= 0.0000 ----------------------- | Etotal =-18399.516 grad(E)=0.390 E(BOND)=601.652 E(ANGL)=216.473 | | E(DIHE)=2228.086 E(IMPR)=65.640 E(VDW )=1825.527 E(ELEC)=-23384.968 | | E(HARM)=0.000 E(CDIH)=1.962 E(NCS )=0.000 E(NOE )=46.111 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 193 ------ stepsize= 0.0002 ----------------------- | Etotal =-18399.767 grad(E)=0.270 E(BOND)=601.428 E(ANGL)=216.411 | | E(DIHE)=2228.070 E(IMPR)=65.603 E(VDW )=1825.452 E(ELEC)=-23384.829 | | E(HARM)=0.000 E(CDIH)=1.937 E(NCS )=0.000 E(NOE )=46.160 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 194 ------ stepsize= 0.0002 ----------------------- | Etotal =-18399.853 grad(E)=0.364 E(BOND)=601.252 E(ANGL)=216.381 | | E(DIHE)=2228.057 E(IMPR)=65.639 E(VDW )=1825.379 E(ELEC)=-23384.685 | | E(HARM)=0.000 E(CDIH)=1.914 E(NCS )=0.000 E(NOE )=46.210 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 195 ------ stepsize= 0.0003 ----------------------- | Etotal =-18400.174 grad(E)=0.401 E(BOND)=601.195 E(ANGL)=216.405 | | E(DIHE)=2228.048 E(IMPR)=65.587 E(VDW )=1825.083 E(ELEC)=-23384.721 | | E(HARM)=0.000 E(CDIH)=1.924 E(NCS )=0.000 E(NOE )=46.304 | | 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= 196 ------ stepsize= 0.0000 ----------------------- | Etotal =-18400.176 grad(E)=0.437 E(BOND)=601.198 E(ANGL)=216.413 | | E(DIHE)=2228.048 E(IMPR)=65.596 E(VDW )=1825.056 E(ELEC)=-23384.724 | | E(HARM)=0.000 E(CDIH)=1.926 E(NCS )=0.000 E(NOE )=46.313 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 197 ------ stepsize= 0.0002 ----------------------- | Etotal =-18400.416 grad(E)=0.509 E(BOND)=601.438 E(ANGL)=216.425 | | E(DIHE)=2228.016 E(IMPR)=65.762 E(VDW )=1824.640 E(ELEC)=-23385.036 | | E(HARM)=0.000 E(CDIH)=1.943 E(NCS )=0.000 E(NOE )=46.395 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 198 ------ stepsize= 0.0000 ----------------------- | Etotal =-18400.433 grad(E)=0.396 E(BOND)=601.377 E(ANGL)=216.415 | | E(DIHE)=2228.022 E(IMPR)=65.684 E(VDW )=1824.725 E(ELEC)=-23384.972 | | E(HARM)=0.000 E(CDIH)=1.939 E(NCS )=0.000 E(NOE )=46.378 | | 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= 199 ------ stepsize= 0.0002 ----------------------- | Etotal =-18400.728 grad(E)=0.294 E(BOND)=601.543 E(ANGL)=216.418 | | E(DIHE)=2228.043 E(IMPR)=65.717 E(VDW )=1824.408 E(ELEC)=-23385.178 | | E(HARM)=0.000 E(CDIH)=1.920 E(NCS )=0.000 E(NOE )=46.401 | | E(COUP)=0.000 E(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 =-18400.786 grad(E)=0.411 E(BOND)=601.701 E(ANGL)=216.449 | | E(DIHE)=2228.058 E(IMPR)=65.799 E(VDW )=1824.196 E(ELEC)=-23385.316 | | E(HARM)=0.000 E(CDIH)=1.910 E(NCS )=0.000 E(NOE )=46.417 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- 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. = 0.029, #(violat.> 0.5)= 0 of 1137 NOEs NOEPRI: RMS diff. class NIL = 0.029, #(viol.> 0.5)= 0 of 1137 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 0.000000E+00 (real) X-PLOR> print threshold=0.5 noe NOEPRI: RMS diff. = 0.029, #(violat.> 0.5)= 0 of 1137 NOEs NOEPRI: RMS diff. class NIL = 0.029, #(viol.> 0.5)= 0 of 1137 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 0.000000E+00 (real) X-PLOR> print threshold=0.4 noe NOEPRI: RMS diff. = 0.029, #(violat.> 0.4)= 0 of 1137 NOEs NOEPRI: RMS diff. class NIL = 0.029, #(viol.> 0.4)= 0 of 1137 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 0.000000E+00 (real) X-PLOR> print threshold=0.3 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 587 ========== set-i-atoms 81 LEU HN set-j-atoms 81 LEU HB1 R= 3.326 NOE= 0.00 (- 0.00/+ 3.02) Delta= -0.306 E(NOE)= 4.674 NOEPRI: RMS diff. = 0.029, #(violat.> 0.3)= 1 of 1137 NOEs NOEPRI: RMS diff. class NIL = 0.029, #(viol.> 0.3)= 1 of 1137 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 1.00000 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 175 ========== set-i-atoms 23 LYS HG1 set-j-atoms 24 ALA HN R= 4.565 NOE= 0.00 (- 0.00/+ 4.32) Delta= -0.245 E(NOE)= 3.003 ========== spectrum 1 restraint 402 ========== set-i-atoms 93 GLN HN set-j-atoms 94 ALA HN R= 4.265 NOE= 0.00 (- 0.00/+ 4.04) Delta= -0.225 E(NOE)= 2.539 ========== spectrum 1 restraint 585 ========== set-i-atoms 70 THR HN set-j-atoms 70 THR HB R= 3.560 NOE= 0.00 (- 0.00/+ 3.36) Delta= -0.200 E(NOE)= 2.006 ========== spectrum 1 restraint 587 ========== set-i-atoms 81 LEU HN set-j-atoms 81 LEU HB1 R= 3.326 NOE= 0.00 (- 0.00/+ 3.02) Delta= -0.306 E(NOE)= 4.674 NOEPRI: RMS diff. = 0.029, #(violat.> 0.2)= 4 of 1137 NOEs NOEPRI: RMS diff. class NIL = 0.029, #(viol.> 0.2)= 4 of 1137 NOEs X-PLOR> evaluate ($v_noe_0.2 = $violations) EVALUATE: symbol $V_NOE_0.2 set to 4.00000 (real) X-PLOR> print threshold=0.1 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 22 ========== set-i-atoms 63 LYS HN set-j-atoms 63 LYS HB1 R= 3.490 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.190 E(NOE)= 1.814 ========== spectrum 1 restraint 75 ========== set-i-atoms 78 VAL HA set-j-atoms 78 VAL HB R= 2.995 NOE= 0.00 (- 0.00/+ 2.86) Delta= -0.135 E(NOE)= 0.907 ========== spectrum 1 restraint 84 ========== set-i-atoms 90 VAL HA set-j-atoms 91 ILE HB R= 4.090 NOE= 0.00 (- 0.00/+ 3.95) Delta= -0.140 E(NOE)= 0.978 ========== spectrum 1 restraint 101 ========== set-i-atoms 55 GLU HA set-j-atoms 55 GLU HG1 R= 4.187 NOE= 0.00 (- 0.00/+ 4.07) Delta= -0.117 E(NOE)= 0.679 ========== spectrum 1 restraint 160 ========== set-i-atoms 72 LYS HA set-j-atoms 72 LYS HG2 R= 3.766 NOE= 0.00 (- 0.00/+ 3.61) Delta= -0.156 E(NOE)= 1.215 ========== spectrum 1 restraint 175 ========== set-i-atoms 23 LYS HG1 set-j-atoms 24 ALA HN R= 4.565 NOE= 0.00 (- 0.00/+ 4.32) Delta= -0.245 E(NOE)= 3.003 ========== spectrum 1 restraint 357 ========== set-i-atoms 7 GLN HN set-j-atoms 24 ALA HB1 24 ALA HB2 24 ALA HB3 R= 3.912 NOE= 0.00 (- 0.00/+ 3.77) Delta= -0.142 E(NOE)= 1.011 ========== spectrum 1 restraint 402 ========== set-i-atoms 93 GLN HN set-j-atoms 94 ALA HN R= 4.265 NOE= 0.00 (- 0.00/+ 4.04) Delta= -0.225 E(NOE)= 2.539 ========== spectrum 1 restraint 445 ========== set-i-atoms 69 LYS HN set-j-atoms 69 LYS HB1 R= 3.588 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.138 E(NOE)= 0.949 ========== spectrum 1 restraint 453 ========== set-i-atoms 46 LYS HN set-j-atoms 46 LYS HB1 R= 3.443 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.143 E(NOE)= 1.029 ========== spectrum 1 restraint 476 ========== set-i-atoms 76 SER HN set-j-atoms 76 SER HB1 R= 3.553 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.103 E(NOE)= 0.528 ========== spectrum 1 restraint 508 ========== set-i-atoms 78 VAL HA set-j-atoms 79 SER HN R= 3.400 NOE= 0.00 (- 0.00/+ 3.21) Delta= -0.190 E(NOE)= 1.814 ========== spectrum 1 restraint 516 ========== set-i-atoms 15 THR HB set-j-atoms 16 ASP HN R= 3.966 NOE= 0.00 (- 0.00/+ 3.83) Delta= -0.136 E(NOE)= 0.926 ========== spectrum 1 restraint 521 ========== set-i-atoms 19 ASP HN set-j-atoms 19 ASP HB2 R= 3.762 NOE= 0.00 (- 0.00/+ 3.58) Delta= -0.182 E(NOE)= 1.660 ========== spectrum 1 restraint 531 ========== set-i-atoms 77 PRO HB1 set-j-atoms 78 VAL HN R= 3.942 NOE= 0.00 (- 0.00/+ 3.83) Delta= -0.112 E(NOE)= 0.626 ========== spectrum 1 restraint 536 ========== set-i-atoms 73 ASP HN set-j-atoms 73 ASP HB1 R= 3.493 NOE= 0.00 (- 0.00/+ 3.39) Delta= -0.103 E(NOE)= 0.531 ========== spectrum 1 restraint 542 ========== set-i-atoms 47 GLU HB2 set-j-atoms 48 ASN HN R= 3.777 NOE= 0.00 (- 0.00/+ 3.67) Delta= -0.107 E(NOE)= 0.574 ========== spectrum 1 restraint 546 ========== set-i-atoms 38 VAL HB set-j-atoms 39 ILE HN R= 3.711 NOE= 0.00 (- 0.00/+ 3.61) Delta= -0.101 E(NOE)= 0.510 ========== spectrum 1 restraint 549 ========== set-i-atoms 82 ALA HN set-j-atoms 83 GLY HN R= 3.813 NOE= 0.00 (- 0.00/+ 3.70) Delta= -0.113 E(NOE)= 0.638 ========== spectrum 1 restraint 571 ========== set-i-atoms 53 VAL HN set-j-atoms 55 GLU HN R= 4.367 NOE= 0.00 (- 0.00/+ 4.20) Delta= -0.167 E(NOE)= 1.395 ========== spectrum 1 restraint 585 ========== set-i-atoms 70 THR HN set-j-atoms 70 THR HB R= 3.560 NOE= 0.00 (- 0.00/+ 3.36) Delta= -0.200 E(NOE)= 2.006 ========== spectrum 1 restraint 587 ========== set-i-atoms 81 LEU HN set-j-atoms 81 LEU HB1 R= 3.326 NOE= 0.00 (- 0.00/+ 3.02) Delta= -0.306 E(NOE)= 4.674 ========== spectrum 1 restraint 589 ========== set-i-atoms 82 ALA HN set-j-atoms 82 ALA HA R= 2.837 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.127 E(NOE)= 0.813 ========== spectrum 1 restraint 599 ========== set-i-atoms 75 ARG HN set-j-atoms 75 ARG HB1 R= 3.414 NOE= 0.00 (- 0.00/+ 3.24) Delta= -0.174 E(NOE)= 1.506 ========== spectrum 1 restraint 605 ========== set-i-atoms 26 PRO HB1 set-j-atoms 29 THR HN R= 4.332 NOE= 0.00 (- 0.00/+ 4.23) Delta= -0.102 E(NOE)= 0.516 ========== spectrum 1 restraint 610 ========== set-i-atoms 4 VAL HB set-j-atoms 5 HIS HN R= 3.896 NOE= 0.00 (- 0.00/+ 3.79) Delta= -0.106 E(NOE)= 0.563 ========== spectrum 1 restraint 616 ========== set-i-atoms 8 LEU HN set-j-atoms 26 PRO HA R= 3.320 NOE= 0.00 (- 0.00/+ 3.17) Delta= -0.150 E(NOE)= 1.126 ========== spectrum 1 restraint 649 ========== set-i-atoms 42 TRP HE1 set-j-atoms 49 GLY HN R= 5.137 NOE= 0.00 (- 0.00/+ 5.00) Delta= -0.137 E(NOE)= 0.938 ========== spectrum 1 restraint 652 ========== set-i-atoms 42 TRP HE1 set-j-atoms 50 PRO HB1 R= 4.786 NOE= 0.00 (- 0.00/+ 4.63) Delta= -0.156 E(NOE)= 1.217 ========== spectrum 1 restraint 714 ========== set-i-atoms 10 ILE HB set-j-atoms 25 PHE HZ R= 3.585 NOE= 0.00 (- 0.00/+ 3.44) Delta= -0.145 E(NOE)= 1.054 NOEPRI: RMS diff. = 0.029, #(violat.> 0.1)= 30 of 1137 NOEs NOEPRI: RMS diff. class NIL = 0.029, #(viol.> 0.1)= 30 of 1137 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 30.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.285742E-01 (real) X-PLOR> X-PLOR> print threshold=$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= 0.507 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.506938 (real) X-PLOR> evaluate ($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 $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 7 C | 8 N ) 1.274 1.329 -0.055 0.749 250.000 ( 8 C | 9 N ) 1.272 1.329 -0.057 0.812 250.000 ( 23 C | 24 N ) 1.267 1.329 -0.062 0.968 250.000 ( 76 N | 76 CA ) 1.400 1.458 -0.058 0.835 250.000 ( 81 N | 81 CA ) 1.385 1.458 -0.073 1.340 250.000 ( 82 N | 82 CA ) 1.406 1.458 -0.052 0.668 250.000 ( 93 C | 94 N ) 1.277 1.329 -0.052 0.689 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 7 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.192883E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 7.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 6 C | 7 N | 7 HN ) 125.227 119.249 5.978 0.544 50.000 ( 15 C | 16 N | 16 HN ) 112.870 119.249 -6.379 0.620 50.000 ( 19 HN | 19 N | 19 CA ) 113.867 119.237 -5.370 0.439 50.000 ( 19 CA | 19 CB | 19 HB2 ) 102.151 109.283 -7.133 0.775 50.000 ( 18 C | 19 N | 19 HN ) 124.387 119.249 5.138 0.402 50.000 ( 23 CB | 23 CG | 23 HG1 ) 101.942 108.724 -6.782 0.701 50.000 ( 24 HN | 24 N | 24 CA ) 126.813 119.237 7.577 0.874 50.000 ( 23 C | 24 N | 24 HN ) 113.139 119.249 -6.110 0.569 50.000 ( 52 N | 52 CA | 52 HA ) 102.134 108.051 -5.917 0.533 50.000 ( 52 N | 52 CA | 52 C ) 116.598 111.140 5.458 2.269 250.000 ( 52 HA | 52 CA | 52 C ) 103.228 108.991 -5.763 0.506 50.000 ( 63 HN | 63 N | 63 CA ) 112.774 119.237 -6.463 0.636 50.000 ( 62 C | 63 N | 63 HN ) 125.318 119.249 6.069 0.561 50.000 ( 64 N | 64 CA | 64 C ) 105.917 111.140 -5.223 2.077 250.000 ( 75 CD | 75 NE | 75 HE ) 112.612 118.099 -5.486 0.458 50.000 ( 76 N | 76 CA | 76 C ) 105.717 111.140 -5.423 2.239 250.000 ( 76 CB | 76 OG | 76 HG ) 104.370 109.497 -5.127 0.400 50.000 ( 81 HN | 81 N | 81 CA ) 110.417 119.237 -8.819 1.185 50.000 ( 80 C | 81 N | 81 HN ) 126.158 119.249 6.909 0.727 50.000 ( 91 CA | 91 CB | 91 HB ) 102.405 108.278 -5.873 0.525 50.000 ( 94 HN | 94 N | 94 CA ) 125.368 119.237 6.131 0.572 50.000 ( 93 C | 94 N | 94 HN ) 112.937 119.249 -6.312 0.607 50.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 22 RMS deviation= 1.130 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.12957 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 22.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 8 CA | 8 C | 9 N | 9 CA ) -171.403 180.000 -8.597 2.251 100.000 0 ( 9 CA | 9 C | 10 N | 10 CA ) -174.826 180.000 -5.174 0.816 100.000 0 ( 10 CA | 10 C | 11 N | 11 CA ) 174.277 180.000 5.723 0.998 100.000 0 ( 25 CA | 25 C | 26 N | 26 CA ) 169.878 180.000 10.122 3.121 100.000 0 ( 31 CA | 31 C | 32 N | 32 CA ) 172.852 180.000 7.148 1.556 100.000 0 ( 33 CA | 33 C | 34 N | 34 CA ) 173.824 180.000 6.176 1.162 100.000 0 ( 43 CA | 43 C | 44 N | 44 CA ) -173.847 180.000 -6.153 1.153 100.000 0 ( 46 CA | 46 C | 47 N | 47 CA ) 174.376 180.000 5.624 0.964 100.000 0 ( 50 CA | 50 C | 51 N | 51 CA ) -173.009 180.000 -6.991 1.489 100.000 0 ( 51 CA | 51 C | 52 N | 52 CA ) -172.646 180.000 -7.354 1.647 100.000 0 ( 52 CA | 52 C | 53 N | 53 CA ) -172.883 180.000 -7.117 1.543 100.000 0 ( 53 CA | 53 C | 54 N | 54 CA ) -173.929 180.000 -6.071 1.123 100.000 0 ( 54 CA | 54 C | 55 N | 55 CA ) -174.746 180.000 -5.254 0.841 100.000 0 ( 63 CA | 63 C | 64 N | 64 CA ) 173.497 180.000 6.503 1.288 100.000 0 ( 64 CA | 64 C | 65 N | 65 CA ) -172.087 180.000 -7.913 1.907 100.000 0 ( 65 CA | 65 C | 66 N | 66 CA ) 172.035 180.000 7.965 1.933 100.000 0 ( 75 CA | 75 C | 76 N | 76 CA ) 171.243 180.000 8.757 2.336 100.000 0 ( 84 CA | 84 C | 85 N | 85 CA ) -174.277 180.000 -5.723 0.998 100.000 0 ( 89 CA | 89 C | 90 N | 90 CA ) -174.944 180.000 -5.056 0.779 100.000 0 ( 91 CA | 91 C | 92 N | 92 CA ) -174.651 180.000 -5.349 0.872 100.000 0 ( 92 CA | 92 C | 93 N | 93 CA ) 174.981 180.000 5.019 0.767 100.000 0 ( 98 CA | 98 C | 99 N | 99 CA ) -171.226 180.000 -8.774 2.345 100.000 0 ( 99 CA | 99 C | 100 N | 100 CA ) -174.802 180.000 -5.198 0.823 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 23 RMS deviation= 1.489 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.48898 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 23.0000 (real) X-PLOR> X-PLOR> if ($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 4934 SELRPN> (not resname TIP* and not resname ANI) SELRPN: 1586 atoms have been selected out of 4934 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 158083 intra-atom interactions --------------- cycle= 1 -------------------------------------------------- | Etotal =-3482.744 grad(E)=2.701 E(BOND)=58.556 E(ANGL)=173.436 | | E(DIHE)=445.612 E(IMPR)=65.799 E(VDW )=-376.904 E(ELEC)=-3897.570 | | E(HARM)=0.000 E(CDIH)=1.910 E(NCS )=0.000 E(NOE )=46.417 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- 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 4934 ASSFIL: file /u/volkman/at3g01050/valid/168e/refined_input/refined_6.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= 4934 current= 0 HEAP: maximum use= 2346989 current use= 822672 X-PLOR: total CPU time= 902.6000 s X-PLOR: entry time at 16:41:23 3-Feb-04 X-PLOR: exit time at 16:56:26 3-Feb-04