XPLOR-NIH version 2.0.6 C.D. Schwieters, J.J. Kuszewski, based on X-PLOR 3.851 by A.T. Brunger N. Tjandra, and G.M. Clore J. Magn. Res., 160, 66-74 (2003). http://nmr.cit.nih.gov/xplor-nih User: on: linux/intel at: 3-Feb-04 22:55:44 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_19.pdb" ) EVALUATE: symbol $PDB.IN.FILE.1 set to "INPUTCOORDINATES:analyzed_19.pdb" (string) X-PLOR> X-PLOR>{* output coordinate file(s) *} X-PLOR>evaluate ( $pdb.out.file.1 = "OUTPUTCOORDINATES:refined_19.pdb" ) EVALUATE: symbol $PDB.OUT.FILE.1 set to "OUTPUTCOORDINATES:refined_19.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_19.p" COOR>REMARK Structure ACCEPTED COOR>REMARK E-overall: -867.737 COOR>REMARK E-NOE_restraints: 32.9204 COOR>REMARK E-CDIH_restraints: 0.669515 COOR>REMARK E-COUP_restraints: 0 COOR>REMARK E-SANI_restraints: 0 COOR>REMARK E-VEAN_restraints: 0 COOR>REMARK RMS-NOE_restraints: 2.406396E-02 COOR>REMARK RMS-CDIH_restraints: 0.300129 COOR>REMARK RMS-COUP_restraints: 0 COOR>REMARK RMS-SANI_restraints: 0 COOR>REMARK RMS-VEAN_restraints: 0 COOR>REMARK NOE Acceptance criterium: 0.5 COOR>REMARK NOE violations > 0.5: 0 COOR>REMARK All NOE viol. (>0.5,0.4,0.3,0.2,0.1A): 0 0 0 4 20 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 22:36:39 created by user: COOR>ATOM 1 HA GLU 1 2.681 0.894 -1.262 1.00 0.00 COOR>ATOM 2 CB GLU 1 2.993 -1.220 -1.333 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($dyncount)) X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR>vector show max (x) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 52.619000 X-PLOR>evaluate ($xmax = $result) X-PLOR>vector show min (x) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -1.037000 X-PLOR>evaluate ($xmin = $result) X-PLOR> X-PLOR>vector show max (y) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 27.919000 X-PLOR>evaluate ($ymax = $result) X-PLOR>vector show min (y) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -4.157000 X-PLOR>evaluate ($ymin = $result) X-PLOR> X-PLOR>vector show max (z) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 16.929000 X-PLOR>evaluate ($zmax = $result) X-PLOR>vector show min (z) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -28.712000 X-PLOR>evaluate ($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= 1670(MAXA= 36000) NBOND= 1654(MAXB= 36000) NTHETA= 2953(MAXT= 36000) NGRP= 131(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2318(MAXA= 36000) NBOND= 2086(MAXB= 36000) NTHETA= 3169(MAXT= 36000) NGRP= 347(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1853(MAXA= 36000) NBOND= 1776(MAXB= 36000) NTHETA= 3014(MAXT= 36000) NGRP= 192(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2501(MAXA= 36000) NBOND= 2208(MAXB= 36000) NTHETA= 3230(MAXT= 36000) NGRP= 408(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1961(MAXA= 36000) NBOND= 1848(MAXB= 36000) NTHETA= 3050(MAXT= 36000) NGRP= 228(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2609(MAXA= 36000) NBOND= 2280(MAXB= 36000) NTHETA= 3266(MAXT= 36000) NGRP= 444(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1961(MAXA= 36000) NBOND= 1848(MAXB= 36000) NTHETA= 3050(MAXT= 36000) NGRP= 228(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2609(MAXA= 36000) NBOND= 2280(MAXB= 36000) NTHETA= 3266(MAXT= 36000) NGRP= 444(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2027(MAXA= 36000) NBOND= 1892(MAXB= 36000) NTHETA= 3072(MAXT= 36000) NGRP= 250(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2675(MAXA= 36000) NBOND= 2324(MAXB= 36000) NTHETA= 3288(MAXT= 36000) NGRP= 466(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2207(MAXA= 36000) NBOND= 2012(MAXB= 36000) NTHETA= 3132(MAXT= 36000) NGRP= 310(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2855(MAXA= 36000) NBOND= 2444(MAXB= 36000) NTHETA= 3348(MAXT= 36000) NGRP= 526(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2222(MAXA= 36000) NBOND= 2022(MAXB= 36000) NTHETA= 3137(MAXT= 36000) NGRP= 315(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2870(MAXA= 36000) NBOND= 2454(MAXB= 36000) NTHETA= 3353(MAXT= 36000) NGRP= 531(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2222(MAXA= 36000) NBOND= 2022(MAXB= 36000) NTHETA= 3137(MAXT= 36000) NGRP= 315(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2870(MAXA= 36000) NBOND= 2454(MAXB= 36000) NTHETA= 3353(MAXT= 36000) NGRP= 531(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2222(MAXA= 36000) NBOND= 2022(MAXB= 36000) NTHETA= 3137(MAXT= 36000) NGRP= 315(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2870(MAXA= 36000) NBOND= 2454(MAXB= 36000) NTHETA= 3353(MAXT= 36000) NGRP= 531(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2222(MAXA= 36000) NBOND= 2022(MAXB= 36000) NTHETA= 3137(MAXT= 36000) NGRP= 315(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2870(MAXA= 36000) NBOND= 2454(MAXB= 36000) NTHETA= 3353(MAXT= 36000) NGRP= 531(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2222(MAXA= 36000) NBOND= 2022(MAXB= 36000) NTHETA= 3137(MAXT= 36000) NGRP= 315(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2870(MAXA= 36000) NBOND= 2454(MAXB= 36000) NTHETA= 3353(MAXT= 36000) NGRP= 531(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2222(MAXA= 36000) NBOND= 2022(MAXB= 36000) NTHETA= 3137(MAXT= 36000) NGRP= 315(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2870(MAXA= 36000) NBOND= 2454(MAXB= 36000) NTHETA= 3353(MAXT= 36000) NGRP= 531(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2372(MAXA= 36000) NBOND= 2122(MAXB= 36000) NTHETA= 3187(MAXT= 36000) NGRP= 365(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3020(MAXA= 36000) NBOND= 2554(MAXB= 36000) NTHETA= 3403(MAXT= 36000) NGRP= 581(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2555(MAXA= 36000) NBOND= 2244(MAXB= 36000) NTHETA= 3248(MAXT= 36000) NGRP= 426(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3203(MAXA= 36000) NBOND= 2676(MAXB= 36000) NTHETA= 3464(MAXT= 36000) NGRP= 642(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2639(MAXA= 36000) NBOND= 2300(MAXB= 36000) NTHETA= 3276(MAXT= 36000) NGRP= 454(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3287(MAXA= 36000) NBOND= 2732(MAXB= 36000) NTHETA= 3492(MAXT= 36000) NGRP= 670(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2639(MAXA= 36000) NBOND= 2300(MAXB= 36000) NTHETA= 3276(MAXT= 36000) NGRP= 454(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3287(MAXA= 36000) NBOND= 2732(MAXB= 36000) NTHETA= 3492(MAXT= 36000) NGRP= 670(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2831(MAXA= 36000) NBOND= 2428(MAXB= 36000) NTHETA= 3340(MAXT= 36000) NGRP= 518(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3479(MAXA= 36000) NBOND= 2860(MAXB= 36000) NTHETA= 3556(MAXT= 36000) NGRP= 734(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2912(MAXA= 36000) NBOND= 2482(MAXB= 36000) NTHETA= 3367(MAXT= 36000) NGRP= 545(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3560(MAXA= 36000) NBOND= 2914(MAXB= 36000) NTHETA= 3583(MAXT= 36000) NGRP= 761(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3107(MAXA= 36000) NBOND= 2612(MAXB= 36000) NTHETA= 3432(MAXT= 36000) NGRP= 610(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3755(MAXA= 36000) NBOND= 3044(MAXB= 36000) NTHETA= 3648(MAXT= 36000) NGRP= 826(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3107(MAXA= 36000) NBOND= 2612(MAXB= 36000) NTHETA= 3432(MAXT= 36000) NGRP= 610(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3755(MAXA= 36000) NBOND= 3044(MAXB= 36000) NTHETA= 3648(MAXT= 36000) NGRP= 826(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3167(MAXA= 36000) NBOND= 2652(MAXB= 36000) NTHETA= 3452(MAXT= 36000) NGRP= 630(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3815(MAXA= 36000) NBOND= 3084(MAXB= 36000) NTHETA= 3668(MAXT= 36000) NGRP= 846(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) 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) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3956(MAXA= 36000) NBOND= 3178(MAXB= 36000) NTHETA= 3715(MAXT= 36000) NGRP= 893(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3413(MAXA= 36000) NBOND= 2816(MAXB= 36000) NTHETA= 3534(MAXT= 36000) NGRP= 712(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4061(MAXA= 36000) NBOND= 3248(MAXB= 36000) NTHETA= 3750(MAXT= 36000) NGRP= 928(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3413(MAXA= 36000) NBOND= 2816(MAXB= 36000) NTHETA= 3534(MAXT= 36000) NGRP= 712(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4061(MAXA= 36000) NBOND= 3248(MAXB= 36000) NTHETA= 3750(MAXT= 36000) NGRP= 928(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3446(MAXA= 36000) NBOND= 2838(MAXB= 36000) NTHETA= 3545(MAXT= 36000) NGRP= 723(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4094(MAXA= 36000) NBOND= 3270(MAXB= 36000) NTHETA= 3761(MAXT= 36000) NGRP= 939(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3596(MAXA= 36000) NBOND= 2938(MAXB= 36000) NTHETA= 3595(MAXT= 36000) NGRP= 773(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4244(MAXA= 36000) NBOND= 3370(MAXB= 36000) NTHETA= 3811(MAXT= 36000) NGRP= 989(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3674(MAXA= 36000) NBOND= 2990(MAXB= 36000) NTHETA= 3621(MAXT= 36000) NGRP= 799(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4322(MAXA= 36000) NBOND= 3422(MAXB= 36000) NTHETA= 3837(MAXT= 36000) NGRP= 1015(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3674(MAXA= 36000) NBOND= 2990(MAXB= 36000) NTHETA= 3621(MAXT= 36000) NGRP= 799(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4322(MAXA= 36000) NBOND= 3422(MAXB= 36000) NTHETA= 3837(MAXT= 36000) NGRP= 1015(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3815(MAXA= 36000) NBOND= 3084(MAXB= 36000) NTHETA= 3668(MAXT= 36000) NGRP= 846(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4463(MAXA= 36000) NBOND= 3516(MAXB= 36000) NTHETA= 3884(MAXT= 36000) NGRP= 1062(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3977(MAXA= 36000) NBOND= 3192(MAXB= 36000) NTHETA= 3722(MAXT= 36000) NGRP= 900(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4625(MAXA= 36000) NBOND= 3624(MAXB= 36000) NTHETA= 3938(MAXT= 36000) NGRP= 1116(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4214(MAXA= 36000) NBOND= 3350(MAXB= 36000) NTHETA= 3801(MAXT= 36000) NGRP= 979(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4862(MAXA= 36000) NBOND= 3782(MAXB= 36000) NTHETA= 4017(MAXT= 36000) NGRP= 1195(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4262(MAXA= 36000) NBOND= 3382(MAXB= 36000) NTHETA= 3817(MAXT= 36000) NGRP= 995(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4910(MAXA= 36000) NBOND= 3814(MAXB= 36000) NTHETA= 4033(MAXT= 36000) NGRP= 1211(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4286(MAXA= 36000) NBOND= 3398(MAXB= 36000) NTHETA= 3825(MAXT= 36000) NGRP= 1003(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " 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) 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= 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) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5294(MAXA= 36000) NBOND= 4070(MAXB= 36000) NTHETA= 4161(MAXT= 36000) NGRP= 1339(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4670(MAXA= 36000) NBOND= 3654(MAXB= 36000) NTHETA= 3953(MAXT= 36000) NGRP= 1131(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5318(MAXA= 36000) NBOND= 4086(MAXB= 36000) NTHETA= 4169(MAXT= 36000) NGRP= 1347(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4670(MAXA= 36000) NBOND= 3654(MAXB= 36000) NTHETA= 3953(MAXT= 36000) NGRP= 1131(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5318(MAXA= 36000) NBOND= 4086(MAXB= 36000) NTHETA= 4169(MAXT= 36000) NGRP= 1347(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4670(MAXA= 36000) NBOND= 3654(MAXB= 36000) NTHETA= 3953(MAXT= 36000) NGRP= 1131(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5318(MAXA= 36000) NBOND= 4086(MAXB= 36000) NTHETA= 4169(MAXT= 36000) NGRP= 1347(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4670(MAXA= 36000) NBOND= 3654(MAXB= 36000) NTHETA= 3953(MAXT= 36000) NGRP= 1131(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5318(MAXA= 36000) NBOND= 4086(MAXB= 36000) NTHETA= 4169(MAXT= 36000) NGRP= 1347(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4670(MAXA= 36000) NBOND= 3654(MAXB= 36000) NTHETA= 3953(MAXT= 36000) NGRP= 1131(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5318(MAXA= 36000) NBOND= 4086(MAXB= 36000) NTHETA= 4169(MAXT= 36000) NGRP= 1347(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4670(MAXA= 36000) NBOND= 3654(MAXB= 36000) NTHETA= 3953(MAXT= 36000) NGRP= 1131(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5318(MAXA= 36000) NBOND= 4086(MAXB= 36000) NTHETA= 4169(MAXT= 36000) NGRP= 1347(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4715(MAXA= 36000) NBOND= 3684(MAXB= 36000) NTHETA= 3968(MAXT= 36000) NGRP= 1146(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5363(MAXA= 36000) NBOND= 4116(MAXB= 36000) NTHETA= 4184(MAXT= 36000) NGRP= 1362(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4841(MAXA= 36000) NBOND= 3768(MAXB= 36000) NTHETA= 4010(MAXT= 36000) NGRP= 1188(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5489(MAXA= 36000) NBOND= 4200(MAXB= 36000) NTHETA= 4226(MAXT= 36000) NGRP= 1404(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4850(MAXA= 36000) NBOND= 3774(MAXB= 36000) NTHETA= 4013(MAXT= 36000) NGRP= 1191(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5498(MAXA= 36000) NBOND= 4206(MAXB= 36000) NTHETA= 4229(MAXT= 36000) NGRP= 1407(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4850(MAXA= 36000) NBOND= 3774(MAXB= 36000) NTHETA= 4013(MAXT= 36000) NGRP= 1191(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5498(MAXA= 36000) NBOND= 4206(MAXB= 36000) NTHETA= 4229(MAXT= 36000) NGRP= 1407(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4889(MAXA= 36000) NBOND= 3800(MAXB= 36000) NTHETA= 4026(MAXT= 36000) NGRP= 1204(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5537(MAXA= 36000) NBOND= 4232(MAXB= 36000) NTHETA= 4242(MAXT= 36000) NGRP= 1420(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5003(MAXA= 36000) NBOND= 3876(MAXB= 36000) NTHETA= 4064(MAXT= 36000) NGRP= 1242(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5651(MAXA= 36000) NBOND= 4308(MAXB= 36000) NTHETA= 4280(MAXT= 36000) NGRP= 1458(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) 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) VECTOR: minimum of selected elements = 1587.000000 SCRATC-warning: STORe selections erased. 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) X-PLOR>vector do (segid = " ") (segid "PROT") SELRPN: 1586 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 2 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 2 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 2 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 3 atoms have been selected out of 5018 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 5018 SELRPN: 3 atoms have been selected out of 5018 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 5018 SELRPN: 3 atoms have been selected out of 5018 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 5018 SELRPN: 3 atoms have been selected out of 5018 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 5018 SELRPN: 3 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 3 atoms have been selected out of 5018 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 5018 SELRPN: 3 atoms have been selected out of 5018 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 5018 SELRPN: 3 atoms have been selected out of 5018 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 5018 SELRPN: 3 atoms have been selected out of 5018 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 5018 SELRPN: 3 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 3 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 3 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 3 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 3 atoms have been selected out of 5018 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 5018 SELRPN: 3 atoms have been selected out of 5018 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 5018 SELRPN: 3 atoms have been selected out of 5018 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 5018 SELRPN: 3 atoms have been selected out of 5018 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 5018 SELRPN: 3 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 3 atoms have been selected out of 5018 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 5018 SELRPN: 3 atoms have been selected out of 5018 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 5018 SELRPN: 3 atoms have been selected out of 5018 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 5018 SELRPN: 3 atoms have been selected out of 5018 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 5018 SELRPN: 3 atoms have been selected out of 5018 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 5018 SELRPN: 3 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 3 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 3 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 3 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 3 atoms have been selected out of 5018 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 5018 SELRPN: 2 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 3 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 3 atoms have been selected out of 5018 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 5018 SELRPN: 2 atoms have been selected out of 5018 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 5018 SELRPN: 3 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 3 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 3 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 3 atoms have been selected out of 5018 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 5018 SELRPN: 3 atoms have been selected out of 5018 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 5018 SELRPN: 3 atoms have been selected out of 5018 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 5018 SELRPN: 3 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 3 atoms have been selected out of 5018 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 5018 SELRPN: 3 atoms have been selected out of 5018 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 5018 SELRPN: 3 atoms have been selected out of 5018 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 5018 SELRPN: 3 atoms have been selected out of 5018 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 5018 SELRPN: 3 atoms have been selected out of 5018 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 5018 SELRPN: 3 atoms have been selected out of 5018 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 5018 SELRPN: 3 atoms have been selected out of 5018 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 5018 SELRPN: 3 atoms have been selected out of 5018 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 5018 SELRPN: 3 atoms have been selected out of 5018 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 5018 SELRPN: 3 atoms have been selected out of 5018 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 5018 SELRPN: 3 atoms have been selected out of 5018 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 5018 SELRPN: 3 atoms have been selected out of 5018 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 5018 SELRPN: 3 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 3 atoms have been selected out of 5018 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 5018 SELRPN: 2 atoms have been selected out of 5018 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 5018 SELRPN: 3 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 3 atoms have been selected out of 5018 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 5018 SELRPN: 3 atoms have been selected out of 5018 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 5018 SELRPN: 3 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 3 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 3 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 3 atoms have been selected out of 5018 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 5018 SELRPN: 3 atoms have been selected out of 5018 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 5018 SELRPN: 3 atoms have been selected out of 5018 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 5018 SELRPN: 3 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 3 atoms have been selected out of 5018 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 5018 SELRPN: 3 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 3 atoms have been selected out of 5018 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 5018 SELRPN: 3 atoms have been selected out of 5018 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 5018 SELRPN: 3 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 3 atoms have been selected out of 5018 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 5018 SELRPN: 3 atoms have been selected out of 5018 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 5018 SELRPN: 3 atoms have been selected out of 5018 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 5018 SELRPN: 3 atoms have been selected out of 5018 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 5018 SELRPN: 3 atoms have been selected out of 5018 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 5018 SELRPN: 3 atoms have been selected out of 5018 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 5018 SELRPN: 3 atoms have been selected out of 5018 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 5018 SELRPN: 3 atoms have been selected out of 5018 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 5018 SELRPN: 3 atoms have been selected out of 5018 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 5018 SELRPN: 3 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 3 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 3 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 3 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 3 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 3 atoms have been selected out of 5018 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 5018 SELRPN: 3 atoms have been selected out of 5018 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 5018 SELRPN: 3 atoms have been selected out of 5018 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 5018 SELRPN: 3 atoms have been selected out of 5018 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 5018 SELRPN: 3 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 3 atoms have been selected out of 5018 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 5018 SELRPN: 3 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 3 atoms have been selected out of 5018 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 5018 SELRPN: 3 atoms have been selected out of 5018 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 5018 SELRPN: 3 atoms have been selected out of 5018 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 5018 SELRPN: 3 atoms have been selected out of 5018 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 5018 SELRPN: 3 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 3 atoms have been selected out of 5018 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 5018 SELRPN: 3 atoms have been selected out of 5018 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 5018 SELRPN: 3 atoms have been selected out of 5018 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 5018 SELRPN: 3 atoms have been selected out of 5018 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 5018 SELRPN: 3 atoms have been selected out of 5018 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 5018 SELRPN: 3 atoms have been selected out of 5018 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 5018 SELRPN: 3 atoms have been selected out of 5018 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 5018 SELRPN: 3 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 3 atoms have been selected out of 5018 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 5018 SELRPN: 3 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 3 atoms have been selected out of 5018 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 5018 SELRPN: 3 atoms have been selected out of 5018 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 5018 SELRPN: 3 atoms have been selected out of 5018 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 5018 SELRPN: 3 atoms have been selected out of 5018 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 5018 SELRPN: 3 atoms have been selected out of 5018 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 5018 SELRPN: 3 atoms have been selected out of 5018 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 5018 SELRPN: 3 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 3 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 2 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 3 atoms have been selected out of 5018 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 5018 SELRPN: 3 atoms have been selected out of 5018 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 5018 SELRPN: 3 atoms have been selected out of 5018 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 5018 SELRPN: 3 atoms have been selected out of 5018 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 5018 SELRPN: 3 atoms have been selected out of 5018 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 5018 SELRPN: 3 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 3 atoms have been selected out of 5018 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 5018 SELRPN: 3 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 3 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 2 atoms have been selected out of 5018 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 5018 SELRPN: 3 atoms have been selected out of 5018 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 5018 SELRPN: 3 atoms have been selected out of 5018 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 5018 SELRPN: 3 atoms have been selected out of 5018 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 5018 SELRPN: 3 atoms have been selected out of 5018 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 5018 SELRPN: 3 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 3 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 3 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 2 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 2 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 2 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 2 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 3 atoms have been selected out of 5018 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 5018 SELRPN: 3 atoms have been selected out of 5018 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 5018 SELRPN: 3 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 3 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 3 atoms have been selected out of 5018 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 5018 SELRPN: 3 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 3 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 3 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 3 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 3 atoms have been selected out of 5018 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 5018 SELRPN: 3 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 3 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 3 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 3 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 3 atoms have been selected out of 5018 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 5018 SELRPN: 3 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 3 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 3 atoms have been selected out of 5018 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 5018 SELRPN: 3 atoms have been selected out of 5018 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 5018 SELRPN: 3 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 2 atoms have been selected out of 5018 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 5018 SELRPN: 2 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 2 atoms have been selected out of 5018 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 5018 SELRPN: 2 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 2 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 2 atoms have been selected out of 5018 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 5018 SELRPN: 3 atoms have been selected out of 5018 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 5018 SELRPN: 3 atoms have been selected out of 5018 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 5018 SELRPN: 2 atoms have been selected out of 5018 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 5018 SELRPN: 2 atoms have been selected out of 5018 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 5018 SELRPN: 2 atoms have been selected out of 5018 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 5018 SELRPN: 2 atoms have been selected out of 5018 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 5018 SELRPN: 3 atoms have been selected out of 5018 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 5018 SELRPN: 2 atoms have been selected out of 5018 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 5018 SELRPN: 2 atoms have been selected out of 5018 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 5018 SELRPN: 2 atoms have been selected out of 5018 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 5018 SELRPN: 3 atoms have been selected out of 5018 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 5018 SELRPN: 3 atoms have been selected out of 5018 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 5018 SELRPN: 3 atoms have been selected out of 5018 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 5018 SELRPN: 2 atoms have been selected out of 5018 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 5018 SELRPN: 2 atoms have been selected out of 5018 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 5018 SELRPN: 6 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 2 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 2 atoms have been selected out of 5018 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 5018 SELRPN: 2 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 3 atoms have been selected out of 5018 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 5018 SELRPN: 2 atoms have been selected out of 5018 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 5018 SELRPN: 6 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 3 atoms have been selected out of 5018 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 5018 SELRPN: 2 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 2 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 2 atoms have been selected out of 5018 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 5018 SELRPN: 2 atoms have been selected out of 5018 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 5018 SELRPN: 2 atoms have been selected out of 5018 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 5018 SELRPN: 6 atoms have been selected out of 5018 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 5018 SELRPN: 2 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 6 atoms have been selected out of 5018 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 5018 SELRPN: 3 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 2 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 3 atoms have been selected out of 5018 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 5018 SELRPN: 6 atoms have been selected out of 5018 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 5018 SELRPN: 3 atoms have been selected out of 5018 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 5018 SELRPN: 3 atoms have been selected out of 5018 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 5018 SELRPN: 2 atoms have been selected out of 5018 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 5018 SELRPN: 2 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 2 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 3 atoms have been selected out of 5018 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 5018 SELRPN: 6 atoms have been selected out of 5018 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 5018 SELRPN: 2 atoms have been selected out of 5018 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 5018 SELRPN: 2 atoms have been selected out of 5018 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 5018 SELRPN: 6 atoms have been selected out of 5018 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 5018 SELRPN: 2 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 2 atoms have been selected out of 5018 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 5018 SELRPN: 2 atoms have been selected out of 5018 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 5018 SELRPN: 2 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 3 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 2 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 2 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 3 atoms have been selected out of 5018 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 5018 SELRPN: 6 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 6 atoms have been selected out of 5018 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 5018 SELRPN: 3 atoms have been selected out of 5018 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 5018 SELRPN: 3 atoms have been selected out of 5018 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 5018 SELRPN: 6 atoms have been selected out of 5018 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 5018 SELRPN: 2 atoms have been selected out of 5018 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 5018 SELRPN: 6 atoms have been selected out of 5018 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 5018 SELRPN: 2 atoms have been selected out of 5018 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 5018 SELRPN: 6 atoms have been selected out of 5018 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 5018 SELRPN: 6 atoms have been selected out of 5018 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 5018 SELRPN: 6 atoms have been selected out of 5018 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 5018 SELRPN: 2 atoms have been selected out of 5018 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 5018 SELRPN: 2 atoms have been selected out of 5018 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 5018 SELRPN: 6 atoms have been selected out of 5018 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 5018 SELRPN: 6 atoms have been selected out of 5018 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 5018 SELRPN: 2 atoms have been selected out of 5018 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 5018 SELRPN: 2 atoms have been selected out of 5018 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 5018 SELRPN: 6 atoms have been selected out of 5018 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 5018 SELRPN: 2 atoms have been selected out of 5018 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 5018 SELRPN: 3 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 2 atoms have been selected out of 5018 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 5018 SELRPN: 6 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 3 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 2 atoms have been selected out of 5018 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 5018 SELRPN: 2 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 6 atoms have been selected out of 5018 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 5018 SELRPN: 3 atoms have been selected out of 5018 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 5018 SELRPN: 3 atoms have been selected out of 5018 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 5018 SELRPN: 2 atoms have been selected out of 5018 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 5018 SELRPN: 2 atoms have been selected out of 5018 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 5018 SELRPN: 2 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 2 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 2 atoms have been selected out of 5018 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 5018 SELRPN: 2 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 2 atoms have been selected out of 5018 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 5018 SELRPN: 2 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 6 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 6 atoms have been selected out of 5018 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 5018 SELRPN: 6 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 2 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 2 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 2 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 2 atoms have been selected out of 5018 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 5018 SELRPN: 3 atoms have been selected out of 5018 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 5018 SELRPN: 6 atoms have been selected out of 5018 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 5018 SELRPN: 3 atoms have been selected out of 5018 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 5018 SELRPN: 3 atoms have been selected out of 5018 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 5018 SELRPN: 2 atoms have been selected out of 5018 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 5018 SELRPN: 6 atoms have been selected out of 5018 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 5018 SELRPN: 6 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 2 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 6 atoms have been selected out of 5018 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 5018 SELRPN: 6 atoms have been selected out of 5018 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 5018 SELRPN: 6 atoms have been selected out of 5018 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 5018 SELRPN: 6 atoms have been selected out of 5018 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 5018 SELRPN: 6 atoms have been selected out of 5018 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 5018 SELRPN: 6 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 2 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 2 atoms have been selected out of 5018 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 5018 SELRPN: 6 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 2 atoms have been selected out of 5018 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 5018 SELRPN: 2 atoms have been selected out of 5018 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 5018 SELRPN: 2 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 3 atoms have been selected out of 5018 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 5018 SELRPN: 2 atoms have been selected out of 5018 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 5018 SELRPN: 6 atoms have been selected out of 5018 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 5018 SELRPN: 6 atoms have been selected out of 5018 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 5018 SELRPN: 6 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 6 atoms have been selected out of 5018 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 5018 SELRPN: 2 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 6 atoms have been selected out of 5018 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 5018 SELRPN: 3 atoms have been selected out of 5018 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 5018 SELRPN: 3 atoms have been selected out of 5018 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 5018 SELRPN: 2 atoms have been selected out of 5018 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 5018 SELRPN: 2 atoms have been selected out of 5018 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 5018 SELRPN: 2 atoms have been selected out of 5018 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 5018 SELRPN: 2 atoms have been selected out of 5018 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 5018 SELRPN: 2 atoms have been selected out of 5018 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 5018 SELRPN: 6 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 6 atoms have been selected out of 5018 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 5018 SELRPN: 3 atoms have been selected out of 5018 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 5018 SELRPN: 3 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 2 atoms have been selected out of 5018 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 5018 SELRPN: 2 atoms have been selected out of 5018 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 5018 SELRPN: 6 atoms have been selected out of 5018 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 5018 SELRPN: 2 atoms have been selected out of 5018 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 5018 SELRPN: 2 atoms have been selected out of 5018 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 5018 SELRPN: 6 atoms have been selected out of 5018 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 5018 SELRPN: 2 atoms have been selected out of 5018 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 5018 SELRPN: 6 atoms have been selected out of 5018 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 5018 SELRPN: 3 atoms have been selected out of 5018 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 5018 SELRPN: 3 atoms have been selected out of 5018 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 5018 SELRPN: 2 atoms have been selected out of 5018 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 5018 SELRPN: 6 atoms have been selected out of 5018 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 5018 SELRPN: 6 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 6 atoms have been selected out of 5018 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 5018 SELRPN: 2 atoms have been selected out of 5018 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 5018 SELRPN: 2 atoms have been selected out of 5018 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 5018 SELRPN: 6 atoms have been selected out of 5018 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 5018 SELRPN: 2 atoms have been selected out of 5018 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 5018 SELRPN: 2 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 2 atoms have been selected out of 5018 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 5018 SELRPN: 2 atoms have been selected out of 5018 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 5018 SELRPN: 2 atoms have been selected out of 5018 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 5018 SELRPN: 2 atoms have been selected out of 5018 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 5018 SELRPN: 2 atoms have been selected out of 5018 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 5018 SELRPN: 2 atoms have been selected out of 5018 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 5018 SELRPN: 2 atoms have been selected out of 5018 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 5018 SELRPN: 2 atoms have been selected out of 5018 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 5018 SELRPN: 6 atoms have been selected out of 5018 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 5018 SELRPN: 6 atoms have been selected out of 5018 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 5018 SELRPN: 2 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 2 atoms have been selected out of 5018 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 5018 SELRPN: 2 atoms have been selected out of 5018 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 5018 SELRPN: 2 atoms have been selected out of 5018 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 5018 SELRPN: 2 atoms have been selected out of 5018 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 5018 SELRPN: 2 atoms have been selected out of 5018 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 5018 SELRPN: 2 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 2 atoms have been selected out of 5018 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 5018 SELRPN: 2 atoms have been selected out of 5018 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 5018 SELRPN: 2 atoms have been selected out of 5018 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 5018 SELRPN: 2 atoms have been selected out of 5018 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 5018 SELRPN: 2 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 2 atoms have been selected out of 5018 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 5018 SELRPN: 2 atoms have been selected out of 5018 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 5018 SELRPN: 2 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 2 atoms have been selected out of 5018 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 5018 SELRPN: 3 atoms have been selected out of 5018 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 5018 SELRPN: 3 atoms have been selected out of 5018 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 5018 SELRPN: 3 atoms have been selected out of 5018 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 5018 SELRPN: 2 atoms have been selected out of 5018 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 5018 SELRPN: 2 atoms have been selected out of 5018 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 5018 SELRPN: 2 atoms have been selected out of 5018 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 5018 SELRPN: 6 atoms have been selected out of 5018 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 5018 SELRPN: 2 atoms have been selected out of 5018 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 5018 SELRPN: 2 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 3 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 2 atoms have been selected out of 5018 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 5018 SELRPN: 6 atoms have been selected out of 5018 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 5018 SELRPN: 6 atoms have been selected out of 5018 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 5018 SELRPN: 6 atoms have been selected out of 5018 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 5018 SELRPN: 6 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 2 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 2 atoms have been selected out of 5018 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 5018 SELRPN: 2 atoms have been selected out of 5018 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 5018 SELRPN: 2 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 2 atoms have been selected out of 5018 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 5018 SELRPN: 2 atoms have been selected out of 5018 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 5018 SELRPN: 6 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 6 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 2 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 2 atoms have been selected out of 5018 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 5018 SELRPN: 6 atoms have been selected out of 5018 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 5018 SELRPN: 6 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 6 atoms have been selected out of 5018 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 5018 SELRPN: 3 atoms have been selected out of 5018 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 5018 SELRPN: 3 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 2 atoms have been selected out of 5018 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 5018 SELRPN: 6 atoms have been selected out of 5018 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 5018 SELRPN: 2 atoms have been selected out of 5018 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 5018 SELRPN: 2 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 2 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 2 atoms have been selected out of 5018 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 5018 SELRPN: 6 atoms have been selected out of 5018 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 5018 SELRPN: 2 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 2 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 2 atoms have been selected out of 5018 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 5018 SELRPN: 2 atoms have been selected out of 5018 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 5018 SELRPN: 2 atoms have been selected out of 5018 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 5018 SELRPN: 6 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 6 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 6 atoms have been selected out of 5018 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 5018 SELRPN: 6 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 6 atoms have been selected out of 5018 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 5018 SELRPN: 6 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 2 atoms have been selected out of 5018 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 5018 SELRPN: 2 atoms have been selected out of 5018 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 5018 SELRPN: 2 atoms have been selected out of 5018 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 5018 SELRPN: 2 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 2 atoms have been selected out of 5018 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 5018 SELRPN: 2 atoms have been selected out of 5018 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 5018 SELRPN: 2 atoms have been selected out of 5018 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 5018 SELRPN: 2 atoms have been selected out of 5018 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 5018 SELRPN: 2 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 2 atoms have been selected out of 5018 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 5018 SELRPN: 2 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 2 atoms have been selected out of 5018 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 5018 SELRPN: 6 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 2 atoms have been selected out of 5018 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 5018 SELRPN: 2 atoms have been selected out of 5018 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 5018 SELRPN: 2 atoms have been selected out of 5018 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 5018 SELRPN: 2 atoms have been selected out of 5018 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 5018 SELRPN: 2 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 2 atoms have been selected out of 5018 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 5018 SELRPN: 2 atoms have been selected out of 5018 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 5018 SELRPN: 2 atoms have been selected out of 5018 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 5018 SELRPN: 2 atoms have been selected out of 5018 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 5018 SELRPN: 2 atoms have been selected out of 5018 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 5018 SELRPN: 2 atoms have been selected out of 5018 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 5018 SELRPN: 2 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 6 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 6 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 2 atoms have been selected out of 5018 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 5018 SELRPN: 2 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 2 atoms have been selected out of 5018 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 5018 SELRPN: 6 atoms have been selected out of 5018 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 5018 SELRPN: 3 atoms have been selected out of 5018 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 5018 SELRPN: 3 atoms have been selected out of 5018 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 5018 SELRPN: 6 atoms have been selected out of 5018 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 5018 SELRPN: 2 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 6 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 2 atoms have been selected out of 5018 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 5018 SELRPN: 2 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 2 atoms have been selected out of 5018 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 5018 SELRPN: 2 atoms have been selected out of 5018 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 5018 SELRPN: 2 atoms have been selected out of 5018 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 5018 SELRPN: 2 atoms have been selected out of 5018 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 5018 SELRPN: 2 atoms have been selected out of 5018 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 5018 SELRPN: 2 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 2 atoms have been selected out of 5018 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 5018 SELRPN: 2 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 2 atoms have been selected out of 5018 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 5018 SELRPN: 2 atoms have been selected out of 5018 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 5018 SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN: 2 atoms have been selected out of 5018 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 5018 SELRPN: 2 atoms have been selected out of 5018 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 5018 SELRPN: 2 atoms have been selected out of 5018 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 5018 SELRPN: 2 atoms have been selected out of 5018 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 5018 SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 5018 force-constant= 1 -112 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 5018 force-constant= 1 127 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 5018 force-constant= 1 -102 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 5018 force-constant= 1 131 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 10 and name ca ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 5018 force-constant= 1 -118 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 10 and name ca ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 5018 force-constant= 1 134 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 5018 force-constant= 1 -137 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 5018 force-constant= 1 144 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 12 and name ca ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 5018 force-constant= 1 -113 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 12 and name ca ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 5018 force-constant= 1 129 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 13 and name ca ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 5018 force-constant= 1 -107 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 13 and name ca ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 5018 force-constant= 1 120 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 15 and name ca ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 5018 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 15 and name ca ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 5018 force-constant= 1 -25 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 5018 force-constant= 1 -90 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 5018 force-constant= 1 2 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 5018 force-constant= 1 84 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 5018 force-constant= 1 14 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 5018 force-constant= 1 -102 34 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 5018 force-constant= 1 146 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 5018 force-constant= 1 -139 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 5018 force-constant= 1 155 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 5018 force-constant= 1 -124 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 5018 force-constant= 1 128 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 22 and name ca ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 5018 force-constant= 1 139 6 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 5018 force-constant= 1 -134 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 5018 force-constant= 1 147 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 5018 force-constant= 1 -105 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 5018 force-constant= 1 137 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 5018 force-constant= 1 -124 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 5018 force-constant= 1 145 27 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 5018 force-constant= 1 135 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 5018 force-constant= 1 -60 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 5018 force-constant= 1 -28 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 5018 force-constant= 1 -91 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 5018 force-constant= 1 4 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 5018 force-constant= 1 -74 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 5018 force-constant= 1 134 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 5018 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 5018 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 5018 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 5018 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 5018 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 5018 force-constant= 1 -37 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 5018 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 5018 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 5018 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 5018 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 5018 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 5018 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 5018 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 5018 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 38 and name ca ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 5018 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 38 and name ca ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 5018 force-constant= 1 -46 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 5018 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 5018 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 5018 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 5018 force-constant= 1 -29 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 5018 force-constant= 1 -84 30 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 5018 force-constant= 1 134 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 5018 force-constant= 1 -59 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 5018 force-constant= 1 -40 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 5018 force-constant= 1 -75 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 5018 force-constant= 1 -12 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 5018 force-constant= 1 -105 26 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 5018 force-constant= 1 161 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 5018 force-constant= 1 -58 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 5018 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 5018 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 5018 force-constant= 1 -28 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 5018 force-constant= 1 -117 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 5018 force-constant= 1 127 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 5018 force-constant= 1 -105 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 5018 force-constant= 1 125 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 58 and name ca ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 5018 force-constant= 1 -110 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 58 and name ca ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 5018 force-constant= 1 136 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 5018 force-constant= 1 -122 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 5018 force-constant= 1 131 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 5018 force-constant= 1 -128 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 5018 force-constant= 1 120 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 5018 force-constant= 1 -118 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 5018 force-constant= 1 140 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 64 and name ca ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 5018 force-constant= 1 -93 27 2 DIHEDRAL>assign SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 64 and name ca ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 5018 force-constant= 1 126 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 5018 force-constant= 1 -57 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 5018 force-constant= 1 -32 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 5018 force-constant= 1 -95 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 5018 force-constant= 1 154 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 5018 force-constant= 1 -103 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 5018 force-constant= 1 162 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 5018 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 5018 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 5018 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 5018 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 5018 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 5018 force-constant= 1 -31 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 5018 force-constant= 1 -92 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 5018 force-constant= 1 -18 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 5018 force-constant= 1 -91 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 5018 force-constant= 1 149 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 5018 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 5018 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 5018 force-constant= 1 -106 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 5018 force-constant= 1 134 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 5018 force-constant= 1 -104 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 5018 force-constant= 1 127 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 87 and name ca ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 5018 force-constant= 1 -110 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 87 and name ca ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 5018 force-constant= 1 129 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 88 and name ca ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 88 and name c ) SELRPN: 1 atoms have been selected out of 5018 force-constant= 1 -109 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 88 and name ca ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 88 and name c ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 89 and name n ) SELRPN: 1 atoms have been selected out of 5018 force-constant= 1 131 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 88 and name c ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 89 and name n ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 89 and name ca ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 89 and name c ) SELRPN: 1 atoms have been selected out of 5018 force-constant= 1 -103 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 89 and name n ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 89 and name ca ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 89 and name c ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 90 and name n ) SELRPN: 1 atoms have been selected out of 5018 force-constant= 1 137 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 89 and name c ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 90 and name n ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 90 and name ca ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 5018 force-constant= 1 -122 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 90 and name n ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 90 and name ca ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 5018 force-constant= 1 135 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 5018 force-constant= 1 -117 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 5018 force-constant= 1 126 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 5018 force-constant= 1 -104 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 5018 force-constant= 1 116 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 5018 force-constant= 1 -114 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 5018 force-constant= 1 125 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 5018 force-constant= 1 -82 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 5018 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 5018 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 $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 3432 atoms have been selected out of 5018 SELRPN: 3432 atoms have been selected out of 5018 SELRPN: 3432 atoms have been selected out of 5018 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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 5018 SELRPN: 1586 atoms have been selected out of 5018 SELRPN: 1586 atoms have been selected out of 5018 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5018 atoms have been selected out of 5018 SELRPN: 5018 atoms have been selected out of 5018 SELRPN: 5018 atoms have been selected out of 5018 SELRPN: 5018 atoms have been selected out of 5018 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 5018 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 10296 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 12427 exclusions, 4145 interactions(1-4) and 8282 GB exclusions NBONDS: found 482328 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-9408.567 grad(E)=15.132 E(BOND)=204.918 E(ANGL)=125.265 | | E(DIHE)=715.658 E(IMPR)=0.150 E(VDW )=957.991 E(ELEC)=-11446.138 | | E(HARM)=0.000 E(CDIH)=0.670 E(NCS )=0.000 E(NOE )=32.920 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-9496.992 grad(E)=13.979 E(BOND)=209.694 E(ANGL)=132.197 | | E(DIHE)=715.658 E(IMPR)=0.150 E(VDW )=949.862 E(ELEC)=-11538.142 | | E(HARM)=0.000 E(CDIH)=0.670 E(NCS )=0.000 E(NOE )=32.920 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0003 ----------------------- | Etotal =-9625.443 grad(E)=13.583 E(BOND)=295.108 E(ANGL)=252.591 | | E(DIHE)=715.658 E(IMPR)=0.150 E(VDW )=923.927 E(ELEC)=-11846.467 | | E(HARM)=0.000 E(CDIH)=0.670 E(NCS )=0.000 E(NOE )=32.920 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-9791.049 grad(E)=12.644 E(BOND)=418.326 E(ANGL)=177.638 | | E(DIHE)=715.658 E(IMPR)=0.150 E(VDW )=903.995 E(ELEC)=-12040.405 | | E(HARM)=0.000 E(CDIH)=0.670 E(NCS )=0.000 E(NOE )=32.920 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-9861.474 grad(E)=12.967 E(BOND)=645.762 E(ANGL)=133.309 | | E(DIHE)=715.658 E(IMPR)=0.150 E(VDW )=882.505 E(ELEC)=-12272.447 | | E(HARM)=0.000 E(CDIH)=0.670 E(NCS )=0.000 E(NOE )=32.920 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-10103.745 grad(E)=12.630 E(BOND)=688.358 E(ANGL)=136.625 | | E(DIHE)=715.658 E(IMPR)=0.150 E(VDW )=889.701 E(ELEC)=-12567.827 | | E(HARM)=0.000 E(CDIH)=0.670 E(NCS )=0.000 E(NOE )=32.920 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0013 ----------------------- | Etotal =-10258.351 grad(E)=14.292 E(BOND)=1010.859 E(ANGL)=162.032 | | E(DIHE)=715.658 E(IMPR)=0.150 E(VDW )=917.707 E(ELEC)=-13098.346 | | E(HARM)=0.000 E(CDIH)=0.670 E(NCS )=0.000 E(NOE )=32.920 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0009 ----------------------- | Etotal =-10617.896 grad(E)=16.723 E(BOND)=864.783 E(ANGL)=229.357 | | E(DIHE)=715.658 E(IMPR)=0.150 E(VDW )=981.448 E(ELEC)=-13442.881 | | E(HARM)=0.000 E(CDIH)=0.670 E(NCS )=0.000 E(NOE )=32.920 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= -0.0001 ----------------------- | Etotal =-10621.691 grad(E)=15.982 E(BOND)=864.506 E(ANGL)=203.420 | | E(DIHE)=715.658 E(IMPR)=0.150 E(VDW )=972.754 E(ELEC)=-13411.768 | | E(HARM)=0.000 E(CDIH)=0.670 E(NCS )=0.000 E(NOE )=32.920 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0004 ----------------------- | Etotal =-11007.802 grad(E)=14.523 E(BOND)=827.929 E(ANGL)=200.146 | | E(DIHE)=715.658 E(IMPR)=0.150 E(VDW )=1024.711 E(ELEC)=-13809.986 | | E(HARM)=0.000 E(CDIH)=0.670 E(NCS )=0.000 E(NOE )=32.920 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-11008.838 grad(E)=14.293 E(BOND)=823.324 E(ANGL)=188.868 | | E(DIHE)=715.658 E(IMPR)=0.150 E(VDW )=1020.894 E(ELEC)=-13791.320 | | E(HARM)=0.000 E(CDIH)=0.670 E(NCS )=0.000 E(NOE )=32.920 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0004 ----------------------- | Etotal =-11174.597 grad(E)=13.157 E(BOND)=561.197 E(ANGL)=168.626 | | E(DIHE)=715.658 E(IMPR)=0.150 E(VDW )=1011.287 E(ELEC)=-13665.104 | | E(HARM)=0.000 E(CDIH)=0.670 E(NCS )=0.000 E(NOE )=32.920 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-11178.595 grad(E)=12.740 E(BOND)=585.617 E(ANGL)=156.142 | | E(DIHE)=715.658 E(IMPR)=0.150 E(VDW )=1012.280 E(ELEC)=-13682.031 | | E(HARM)=0.000 E(CDIH)=0.670 E(NCS )=0.000 E(NOE )=32.920 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0004 ----------------------- | Etotal =-11257.349 grad(E)=12.242 E(BOND)=491.329 E(ANGL)=137.543 | | E(DIHE)=715.658 E(IMPR)=0.150 E(VDW )=1008.953 E(ELEC)=-13644.571 | | E(HARM)=0.000 E(CDIH)=0.670 E(NCS )=0.000 E(NOE )=32.920 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-11269.909 grad(E)=12.518 E(BOND)=452.028 E(ANGL)=143.699 | | E(DIHE)=715.658 E(IMPR)=0.150 E(VDW )=1007.456 E(ELEC)=-13622.490 | | E(HARM)=0.000 E(CDIH)=0.670 E(NCS )=0.000 E(NOE )=32.920 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-11329.547 grad(E)=12.731 E(BOND)=388.902 E(ANGL)=215.122 | | E(DIHE)=715.658 E(IMPR)=0.150 E(VDW )=993.327 E(ELEC)=-13676.294 | | E(HARM)=0.000 E(CDIH)=0.670 E(NCS )=0.000 E(NOE )=32.920 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-11330.310 grad(E)=12.566 E(BOND)=394.022 E(ANGL)=202.532 | | E(DIHE)=715.658 E(IMPR)=0.150 E(VDW )=994.598 E(ELEC)=-13670.860 | | E(HARM)=0.000 E(CDIH)=0.670 E(NCS )=0.000 E(NOE )=32.920 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-11429.294 grad(E)=12.392 E(BOND)=352.121 E(ANGL)=191.707 | | E(DIHE)=715.658 E(IMPR)=0.150 E(VDW )=985.284 E(ELEC)=-13707.803 | | E(HARM)=0.000 E(CDIH)=0.670 E(NCS )=0.000 E(NOE )=32.920 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0009 ----------------------- | Etotal =-11500.853 grad(E)=13.126 E(BOND)=363.149 E(ANGL)=182.553 | | E(DIHE)=715.658 E(IMPR)=0.150 E(VDW )=977.410 E(ELEC)=-13773.362 | | E(HARM)=0.000 E(CDIH)=0.670 E(NCS )=0.000 E(NOE )=32.920 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0008 ----------------------- | Etotal =-11709.987 grad(E)=13.115 E(BOND)=474.310 E(ANGL)=156.986 | | E(DIHE)=715.658 E(IMPR)=0.150 E(VDW )=941.807 E(ELEC)=-14032.488 | | E(HARM)=0.000 E(CDIH)=0.670 E(NCS )=0.000 E(NOE )=32.920 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0002 ----------------------- | Etotal =-11721.971 grad(E)=13.683 E(BOND)=533.081 E(ANGL)=171.478 | | E(DIHE)=715.658 E(IMPR)=0.150 E(VDW )=935.542 E(ELEC)=-14111.470 | | E(HARM)=0.000 E(CDIH)=0.670 E(NCS )=0.000 E(NOE )=32.920 | | 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 482699 intra-atom interactions --------------- cycle= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-11697.859 grad(E)=15.312 E(BOND)=971.874 E(ANGL)=242.842 | | E(DIHE)=715.658 E(IMPR)=0.150 E(VDW )=895.585 E(ELEC)=-14557.556 | | E(HARM)=0.000 E(CDIH)=0.670 E(NCS )=0.000 E(NOE )=32.920 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0003 ----------------------- | Etotal =-11829.134 grad(E)=12.291 E(BOND)=693.192 E(ANGL)=141.950 | | E(DIHE)=715.658 E(IMPR)=0.150 E(VDW )=912.255 E(ELEC)=-14325.928 | | E(HARM)=0.000 E(CDIH)=0.670 E(NCS )=0.000 E(NOE )=32.920 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0003 ----------------------- | Etotal =-11868.848 grad(E)=12.145 E(BOND)=637.011 E(ANGL)=139.512 | | E(DIHE)=715.658 E(IMPR)=0.150 E(VDW )=910.032 E(ELEC)=-14304.800 | | E(HARM)=0.000 E(CDIH)=0.670 E(NCS )=0.000 E(NOE )=32.920 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0008 ----------------------- | Etotal =-11915.918 grad(E)=12.535 E(BOND)=533.302 E(ANGL)=143.962 | | E(DIHE)=715.658 E(IMPR)=0.150 E(VDW )=905.343 E(ELEC)=-14247.922 | | E(HARM)=0.000 E(CDIH)=0.670 E(NCS )=0.000 E(NOE )=32.920 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-11955.000 grad(E)=13.513 E(BOND)=487.557 E(ANGL)=217.074 | | E(DIHE)=715.658 E(IMPR)=0.150 E(VDW )=916.634 E(ELEC)=-14325.663 | | E(HARM)=0.000 E(CDIH)=0.670 E(NCS )=0.000 E(NOE )=32.920 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= -0.0002 ----------------------- | Etotal =-11973.062 grad(E)=12.491 E(BOND)=496.686 E(ANGL)=167.476 | | E(DIHE)=715.658 E(IMPR)=0.150 E(VDW )=911.772 E(ELEC)=-14298.394 | | E(HARM)=0.000 E(CDIH)=0.670 E(NCS )=0.000 E(NOE )=32.920 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0004 ----------------------- | Etotal =-12036.887 grad(E)=12.489 E(BOND)=482.742 E(ANGL)=179.488 | | E(DIHE)=715.658 E(IMPR)=0.150 E(VDW )=925.883 E(ELEC)=-14374.397 | | E(HARM)=0.000 E(CDIH)=0.670 E(NCS )=0.000 E(NOE )=32.920 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0003 ----------------------- | Etotal =-12051.214 grad(E)=12.908 E(BOND)=495.730 E(ANGL)=198.623 | | E(DIHE)=715.658 E(IMPR)=0.150 E(VDW )=940.902 E(ELEC)=-14435.866 | | E(HARM)=0.000 E(CDIH)=0.670 E(NCS )=0.000 E(NOE )=32.920 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0004 ----------------------- | Etotal =-12109.295 grad(E)=12.634 E(BOND)=461.877 E(ANGL)=150.287 | | E(DIHE)=715.658 E(IMPR)=0.150 E(VDW )=954.733 E(ELEC)=-14425.589 | | E(HARM)=0.000 E(CDIH)=0.670 E(NCS )=0.000 E(NOE )=32.920 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= -0.0001 ----------------------- | Etotal =-12112.813 grad(E)=12.315 E(BOND)=465.898 E(ANGL)=147.672 | | E(DIHE)=715.658 E(IMPR)=0.150 E(VDW )=951.749 E(ELEC)=-14427.530 | | E(HARM)=0.000 E(CDIH)=0.670 E(NCS )=0.000 E(NOE )=32.920 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0003 ----------------------- | Etotal =-12162.017 grad(E)=12.131 E(BOND)=476.382 E(ANGL)=143.388 | | E(DIHE)=715.658 E(IMPR)=0.150 E(VDW )=956.948 E(ELEC)=-14488.133 | | E(HARM)=0.000 E(CDIH)=0.670 E(NCS )=0.000 E(NOE )=32.920 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0012 ----------------------- | Etotal =-12225.476 grad(E)=12.779 E(BOND)=574.169 E(ANGL)=168.469 | | E(DIHE)=715.658 E(IMPR)=0.150 E(VDW )=981.788 E(ELEC)=-14699.299 | | E(HARM)=0.000 E(CDIH)=0.670 E(NCS )=0.000 E(NOE )=32.920 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0009 ----------------------- | Etotal =-12262.688 grad(E)=13.858 E(BOND)=751.935 E(ANGL)=197.554 | | E(DIHE)=715.658 E(IMPR)=0.150 E(VDW )=1033.922 E(ELEC)=-14995.497 | | E(HARM)=0.000 E(CDIH)=0.670 E(NCS )=0.000 E(NOE )=32.920 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= -0.0004 ----------------------- | Etotal =-12296.393 grad(E)=12.616 E(BOND)=657.426 E(ANGL)=161.369 | | E(DIHE)=715.658 E(IMPR)=0.150 E(VDW )=1008.258 E(ELEC)=-14872.843 | | E(HARM)=0.000 E(CDIH)=0.670 E(NCS )=0.000 E(NOE )=32.920 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0005 ----------------------- | Etotal =-12388.715 grad(E)=12.281 E(BOND)=555.472 E(ANGL)=142.097 | | E(DIHE)=715.658 E(IMPR)=0.150 E(VDW )=1030.162 E(ELEC)=-14865.843 | | E(HARM)=0.000 E(CDIH)=0.670 E(NCS )=0.000 E(NOE )=32.920 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0003 ----------------------- | Etotal =-12400.174 grad(E)=12.662 E(BOND)=524.463 E(ANGL)=146.022 | | E(DIHE)=715.658 E(IMPR)=0.150 E(VDW )=1042.474 E(ELEC)=-14862.531 | | E(HARM)=0.000 E(CDIH)=0.670 E(NCS )=0.000 E(NOE )=32.920 | | 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 483181 intra-atom interactions --------------- cycle= 38 ------ stepsize= 0.0008 ----------------------- | Etotal =-12426.812 grad(E)=13.550 E(BOND)=494.535 E(ANGL)=218.482 | | E(DIHE)=715.658 E(IMPR)=0.150 E(VDW )=1075.347 E(ELEC)=-14964.574 | | E(HARM)=0.000 E(CDIH)=0.670 E(NCS )=0.000 E(NOE )=32.920 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= -0.0003 ----------------------- | Etotal =-12463.258 grad(E)=12.375 E(BOND)=487.652 E(ANGL)=161.105 | | E(DIHE)=715.658 E(IMPR)=0.150 E(VDW )=1060.339 E(ELEC)=-14921.751 | | E(HARM)=0.000 E(CDIH)=0.670 E(NCS )=0.000 E(NOE )=32.920 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0005 ----------------------- | Etotal =-12503.505 grad(E)=12.229 E(BOND)=425.039 E(ANGL)=162.140 | | E(DIHE)=715.658 E(IMPR)=0.150 E(VDW )=1039.253 E(ELEC)=-14879.334 | | E(HARM)=0.000 E(CDIH)=0.670 E(NCS )=0.000 E(NOE )=32.920 | | 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 | ------------------------------------------------------------------------------- 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 5018 X-PLOR> vector do (refx=x) (all) SELRPN: 5018 atoms have been selected out of 5018 X-PLOR> vector do (refy=y) (all) SELRPN: 5018 atoms have been selected out of 5018 X-PLOR> vector do (refz=z) (all) SELRPN: 5018 atoms have been selected out of 5018 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 5018 atoms have been selected out of 5018 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 1923 atoms have been selected out of 5018 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 5018 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 5018 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 5018 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 5018 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 5018 atoms have been selected out of 5018 SELRPN: 5018 atoms have been selected out of 5018 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 5018 SELRPN: 0 atoms have been selected out of 5018 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 15054 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 12427 exclusions, 4145 interactions(1-4) and 8282 GB exclusions NBONDS: found 483178 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 =-12503.505 grad(E)=12.229 E(BOND)=425.039 E(ANGL)=162.140 | | E(DIHE)=715.658 E(IMPR)=0.150 E(VDW )=1039.253 E(ELEC)=-14879.334 | | E(HARM)=0.000 E(CDIH)=0.670 E(NCS )=0.000 E(NOE )=32.920 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-12478.045 grad(E)=12.019 E(BOND)=416.328 E(ANGL)=161.178 | | E(DIHE)=715.605 E(IMPR)=37.688 E(VDW )=1037.908 E(ELEC)=-14880.252 | | E(HARM)=0.000 E(CDIH)=0.658 E(NCS )=0.000 E(NOE )=32.842 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-12504.498 grad(E)=12.205 E(BOND)=424.320 E(ANGL)=162.061 | | E(DIHE)=715.654 E(IMPR)=0.150 E(VDW )=1039.143 E(ELEC)=-14879.409 | | E(HARM)=0.000 E(CDIH)=0.669 E(NCS )=0.000 E(NOE )=32.914 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0000 ----------------------- | Etotal =-12472.553 grad(E)=12.154 E(BOND)=420.295 E(ANGL)=161.618 | | E(DIHE)=715.629 E(IMPR)=37.669 E(VDW )=1038.525 E(ELEC)=-14879.830 | | E(HARM)=0.000 E(CDIH)=0.663 E(NCS )=0.000 E(NOE )=32.878 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0000 ----------------------- | Etotal =-12504.707 grad(E)=12.200 E(BOND)=424.169 E(ANGL)=162.045 | | E(DIHE)=715.653 E(IMPR)=0.150 E(VDW )=1039.120 E(ELEC)=-14879.424 | | E(HARM)=0.000 E(CDIH)=0.668 E(NCS )=0.000 E(NOE )=32.913 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0000 ----------------------- | Etotal =-12469.887 grad(E)=12.219 E(BOND)=422.225 E(ANGL)=161.831 | | E(DIHE)=715.641 E(IMPR)=37.660 E(VDW )=1038.823 E(ELEC)=-14879.627 | | E(HARM)=0.000 E(CDIH)=0.666 E(NCS )=0.000 E(NOE )=32.895 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0000 ----------------------- | Etotal =-12504.756 grad(E)=12.199 E(BOND)=424.134 E(ANGL)=162.041 | | E(DIHE)=715.652 E(IMPR)=0.150 E(VDW )=1039.115 E(ELEC)=-14879.428 | | E(HARM)=0.000 E(CDIH)=0.668 E(NCS )=0.000 E(NOE )=32.912 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0000 ----------------------- | Etotal =-12506.078 grad(E)=12.166 E(BOND)=423.178 E(ANGL)=161.936 | | E(DIHE)=715.647 E(IMPR)=0.149 E(VDW )=1038.969 E(ELEC)=-14879.528 | | E(HARM)=0.000 E(CDIH)=0.667 E(NCS )=0.000 E(NOE )=32.904 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-12469.230 grad(E)=12.235 E(BOND)=422.701 E(ANGL)=161.883 | | E(DIHE)=715.644 E(IMPR)=37.657 E(VDW )=1038.896 E(ELEC)=-14879.577 | | E(HARM)=0.000 E(CDIH)=0.666 E(NCS )=0.000 E(NOE )=32.899 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-12506.081 grad(E)=12.166 E(BOND)=423.176 E(ANGL)=161.935 | | E(DIHE)=715.647 E(IMPR)=0.149 E(VDW )=1038.968 E(ELEC)=-14879.528 | | E(HARM)=0.000 E(CDIH)=0.667 E(NCS )=0.000 E(NOE )=32.904 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-12468.903 grad(E)=12.243 E(BOND)=422.939 E(ANGL)=161.909 | | E(DIHE)=715.645 E(IMPR)=37.656 E(VDW )=1038.932 E(ELEC)=-14879.553 | | E(HARM)=0.000 E(CDIH)=0.667 E(NCS )=0.000 E(NOE )=32.902 | | 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= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-12506.082 grad(E)=12.166 E(BOND)=423.176 E(ANGL)=161.935 | | E(DIHE)=715.647 E(IMPR)=0.149 E(VDW )=1038.968 E(ELEC)=-14879.528 | | E(HARM)=0.000 E(CDIH)=0.667 E(NCS )=0.000 E(NOE )=32.904 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =-12468.740 grad(E)=12.247 E(BOND)=423.057 E(ANGL)=161.922 | | E(DIHE)=715.646 E(IMPR)=37.656 E(VDW )=1038.950 E(ELEC)=-14879.540 | | E(HARM)=0.000 E(CDIH)=0.667 E(NCS )=0.000 E(NOE )=32.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-12506.082 grad(E)=12.166 E(BOND)=423.175 E(ANGL)=161.935 | | E(DIHE)=715.647 E(IMPR)=0.149 E(VDW )=1038.968 E(ELEC)=-14879.528 | | E(HARM)=0.000 E(CDIH)=0.667 E(NCS )=0.000 E(NOE )=32.904 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0000 ----------------------- | Etotal =-12468.658 grad(E)=12.249 E(BOND)=423.116 E(ANGL)=161.929 | | E(DIHE)=715.646 E(IMPR)=37.655 E(VDW )=1038.959 E(ELEC)=-14879.534 | | E(HARM)=0.000 E(CDIH)=0.667 E(NCS )=0.000 E(NOE )=32.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-12506.082 grad(E)=12.166 E(BOND)=423.175 E(ANGL)=161.935 | | E(DIHE)=715.647 E(IMPR)=0.149 E(VDW )=1038.968 E(ELEC)=-14879.528 | | E(HARM)=0.000 E(CDIH)=0.667 E(NCS )=0.000 E(NOE )=32.904 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0000 ----------------------- | Etotal =-12506.123 grad(E)=12.165 E(BOND)=423.146 E(ANGL)=161.932 | | E(DIHE)=715.647 E(IMPR)=0.149 E(VDW )=1038.964 E(ELEC)=-14879.531 | | E(HARM)=0.000 E(CDIH)=0.667 E(NCS )=0.000 E(NOE )=32.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-12468.638 grad(E)=12.250 E(BOND)=423.131 E(ANGL)=161.930 | | E(DIHE)=715.646 E(IMPR)=37.655 E(VDW )=1038.961 E(ELEC)=-14879.532 | | E(HARM)=0.000 E(CDIH)=0.667 E(NCS )=0.000 E(NOE )=32.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0000 ----------------------- | Etotal =-12506.123 grad(E)=12.165 E(BOND)=423.146 E(ANGL)=161.932 | | E(DIHE)=715.647 E(IMPR)=0.149 E(VDW )=1038.964 E(ELEC)=-14879.531 | | E(HARM)=0.000 E(CDIH)=0.667 E(NCS )=0.000 E(NOE )=32.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-12506.133 grad(E)=12.165 E(BOND)=423.138 E(ANGL)=161.931 | | E(DIHE)=715.647 E(IMPR)=0.149 E(VDW )=1038.963 E(ELEC)=-14879.532 | | E(HARM)=0.000 E(CDIH)=0.667 E(NCS )=0.000 E(NOE )=32.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-12468.632 grad(E)=12.250 E(BOND)=423.135 E(ANGL)=161.931 | | E(DIHE)=715.646 E(IMPR)=37.655 E(VDW )=1038.962 E(ELEC)=-14879.532 | | E(HARM)=0.000 E(CDIH)=0.667 E(NCS )=0.000 E(NOE )=32.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-12506.133 grad(E)=12.165 E(BOND)=423.138 E(ANGL)=161.931 | | E(DIHE)=715.647 E(IMPR)=0.149 E(VDW )=1038.963 E(ELEC)=-14879.532 | | E(HARM)=0.000 E(CDIH)=0.667 E(NCS )=0.000 E(NOE )=32.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0000 ----------------------- | Etotal =-12506.133 grad(E)=12.165 E(BOND)=423.138 E(ANGL)=161.931 | | E(DIHE)=715.647 E(IMPR)=0.149 E(VDW )=1038.963 E(ELEC)=-14879.532 | | E(HARM)=0.000 E(CDIH)=0.667 E(NCS )=0.000 E(NOE )=32.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-12468.630 grad(E)=12.250 E(BOND)=423.136 E(ANGL)=161.931 | | E(DIHE)=715.646 E(IMPR)=37.655 E(VDW )=1038.962 E(ELEC)=-14879.532 | | E(HARM)=0.000 E(CDIH)=0.667 E(NCS )=0.000 E(NOE )=32.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-12506.133 grad(E)=12.165 E(BOND)=423.138 E(ANGL)=161.931 | | E(DIHE)=715.647 E(IMPR)=0.149 E(VDW )=1038.963 E(ELEC)=-14879.532 | | E(HARM)=0.000 E(CDIH)=0.667 E(NCS )=0.000 E(NOE )=32.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-12506.133 grad(E)=12.165 E(BOND)=423.138 E(ANGL)=161.931 | | E(DIHE)=715.647 E(IMPR)=0.149 E(VDW )=1038.963 E(ELEC)=-14879.532 | | E(HARM)=0.000 E(CDIH)=0.667 E(NCS )=0.000 E(NOE )=32.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-12506.135 grad(E)=12.165 E(BOND)=423.137 E(ANGL)=161.931 | | E(DIHE)=715.646 E(IMPR)=0.149 E(VDW )=1038.962 E(ELEC)=-14879.532 | | E(HARM)=0.000 E(CDIH)=0.667 E(NCS )=0.000 E(NOE )=32.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-12468.629 grad(E)=12.250 E(BOND)=423.137 E(ANGL)=161.931 | | E(DIHE)=715.646 E(IMPR)=37.655 E(VDW )=1038.962 E(ELEC)=-14879.532 | | E(HARM)=0.000 E(CDIH)=0.667 E(NCS )=0.000 E(NOE )=32.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0000 ----------------------- | Etotal =-12506.135 grad(E)=12.165 E(BOND)=423.137 E(ANGL)=161.931 | | E(DIHE)=715.646 E(IMPR)=0.149 E(VDW )=1038.962 E(ELEC)=-14879.532 | | E(HARM)=0.000 E(CDIH)=0.667 E(NCS )=0.000 E(NOE )=32.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-12468.629 grad(E)=12.250 E(BOND)=423.137 E(ANGL)=161.931 | | E(DIHE)=715.646 E(IMPR)=37.655 E(VDW )=1038.962 E(ELEC)=-14879.532 | | E(HARM)=0.000 E(CDIH)=0.667 E(NCS )=0.000 E(NOE )=32.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-12506.135 grad(E)=12.165 E(BOND)=423.137 E(ANGL)=161.931 | | E(DIHE)=715.646 E(IMPR)=0.149 E(VDW )=1038.962 E(ELEC)=-14879.532 | | E(HARM)=0.000 E(CDIH)=0.667 E(NCS )=0.000 E(NOE )=32.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-12506.135 grad(E)=12.165 E(BOND)=423.137 E(ANGL)=161.931 | | E(DIHE)=715.646 E(IMPR)=0.149 E(VDW )=1038.962 E(ELEC)=-14879.532 | | E(HARM)=0.000 E(CDIH)=0.667 E(NCS )=0.000 E(NOE )=32.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0000 ----------------------- | Etotal =-12468.629 grad(E)=12.250 E(BOND)=423.137 E(ANGL)=161.931 | | E(DIHE)=715.646 E(IMPR)=37.655 E(VDW )=1038.962 E(ELEC)=-14879.532 | | E(HARM)=0.000 E(CDIH)=0.667 E(NCS )=0.000 E(NOE )=32.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0000 ----------------------- | Etotal =-12506.135 grad(E)=12.165 E(BOND)=423.137 E(ANGL)=161.931 | | E(DIHE)=715.646 E(IMPR)=0.149 E(VDW )=1038.962 E(ELEC)=-14879.532 | | E(HARM)=0.000 E(CDIH)=0.667 E(NCS )=0.000 E(NOE )=32.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0000 ----------------------- | Etotal =-12468.629 grad(E)=12.250 E(BOND)=423.137 E(ANGL)=161.931 | | E(DIHE)=715.646 E(IMPR)=37.655 E(VDW )=1038.962 E(ELEC)=-14879.532 | | E(HARM)=0.000 E(CDIH)=0.667 E(NCS )=0.000 E(NOE )=32.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-12506.135 grad(E)=12.165 E(BOND)=423.137 E(ANGL)=161.931 | | E(DIHE)=715.646 E(IMPR)=0.149 E(VDW )=1038.962 E(ELEC)=-14879.532 | | E(HARM)=0.000 E(CDIH)=0.667 E(NCS )=0.000 E(NOE )=32.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0000 ----------------------- | Etotal =-12468.629 grad(E)=12.250 E(BOND)=423.137 E(ANGL)=161.931 | | E(DIHE)=715.646 E(IMPR)=37.655 E(VDW )=1038.962 E(ELEC)=-14879.532 | | E(HARM)=0.000 E(CDIH)=0.667 E(NCS )=0.000 E(NOE )=32.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-12506.135 grad(E)=12.165 E(BOND)=423.137 E(ANGL)=161.931 | | E(DIHE)=715.646 E(IMPR)=0.149 E(VDW )=1038.962 E(ELEC)=-14879.532 | | E(HARM)=0.000 E(CDIH)=0.667 E(NCS )=0.000 E(NOE )=32.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0000 ----------------------- | Etotal =-12468.629 grad(E)=12.250 E(BOND)=423.137 E(ANGL)=161.931 | | E(DIHE)=715.646 E(IMPR)=37.655 E(VDW )=1038.962 E(ELEC)=-14879.532 | | E(HARM)=0.000 E(CDIH)=0.667 E(NCS )=0.000 E(NOE )=32.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0000 ----------------------- | Etotal =-12506.135 grad(E)=12.165 E(BOND)=423.137 E(ANGL)=161.931 | | E(DIHE)=715.646 E(IMPR)=0.149 E(VDW )=1038.962 E(ELEC)=-14879.532 | | E(HARM)=0.000 E(CDIH)=0.667 E(NCS )=0.000 E(NOE )=32.903 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 5018 atoms have been selected out of 5018 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5018 atoms have been selected out of 5018 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5018 atoms have been selected out of 5018 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 15054 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-12506.135 grad(E)=12.165 E(BOND)=423.137 E(ANGL)=161.931 | | E(DIHE)=715.646 E(IMPR)=0.149 E(VDW )=1038.962 E(ELEC)=-14879.532 | | E(HARM)=0.000 E(CDIH)=0.667 E(NCS )=0.000 E(NOE )=32.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-12480.602 grad(E)=11.956 E(BOND)=414.492 E(ANGL)=160.973 | | E(DIHE)=715.594 E(IMPR)=37.697 E(VDW )=1037.615 E(ELEC)=-14880.453 | | E(HARM)=0.000 E(CDIH)=0.655 E(NCS )=0.000 E(NOE )=32.824 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-12469.608 grad(E)=12.226 E(BOND)=422.428 E(ANGL)=161.853 | | E(DIHE)=715.642 E(IMPR)=37.659 E(VDW )=1038.853 E(ELEC)=-14879.606 | | E(HARM)=0.000 E(CDIH)=0.666 E(NCS )=0.000 E(NOE )=32.897 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0000 ----------------------- | Etotal =-12468.635 grad(E)=12.250 E(BOND)=423.133 E(ANGL)=161.931 | | E(DIHE)=715.646 E(IMPR)=37.655 E(VDW )=1038.962 E(ELEC)=-14879.532 | | E(HARM)=0.000 E(CDIH)=0.667 E(NCS )=0.000 E(NOE )=32.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0000 ----------------------- | Etotal =-12506.135 grad(E)=12.165 E(BOND)=423.137 E(ANGL)=161.931 | | E(DIHE)=715.646 E(IMPR)=0.149 E(VDW )=1038.962 E(ELEC)=-14879.532 | | E(HARM)=0.000 E(CDIH)=0.667 E(NCS )=0.000 E(NOE )=32.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0000 ----------------------- | Etotal =-12468.632 grad(E)=12.250 E(BOND)=423.135 E(ANGL)=161.931 | | E(DIHE)=715.646 E(IMPR)=37.655 E(VDW )=1038.962 E(ELEC)=-14879.532 | | E(HARM)=0.000 E(CDIH)=0.667 E(NCS )=0.000 E(NOE )=32.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0000 ----------------------- | Etotal =-12506.135 grad(E)=12.165 E(BOND)=423.137 E(ANGL)=161.931 | | E(DIHE)=715.646 E(IMPR)=0.149 E(VDW )=1038.962 E(ELEC)=-14879.532 | | E(HARM)=0.000 E(CDIH)=0.667 E(NCS )=0.000 E(NOE )=32.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0000 ----------------------- | Etotal =-12468.629 grad(E)=12.250 E(BOND)=423.137 E(ANGL)=161.931 | | E(DIHE)=715.646 E(IMPR)=37.655 E(VDW )=1038.962 E(ELEC)=-14879.532 | | E(HARM)=0.000 E(CDIH)=0.667 E(NCS )=0.000 E(NOE )=32.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-12506.135 grad(E)=12.165 E(BOND)=423.137 E(ANGL)=161.931 | | E(DIHE)=715.646 E(IMPR)=0.149 E(VDW )=1038.962 E(ELEC)=-14879.532 | | E(HARM)=0.000 E(CDIH)=0.667 E(NCS )=0.000 E(NOE )=32.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-12468.629 grad(E)=12.250 E(BOND)=423.137 E(ANGL)=161.931 | | E(DIHE)=715.646 E(IMPR)=37.655 E(VDW )=1038.962 E(ELEC)=-14879.532 | | E(HARM)=0.000 E(CDIH)=0.667 E(NCS )=0.000 E(NOE )=32.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-12506.135 grad(E)=12.165 E(BOND)=423.137 E(ANGL)=161.931 | | E(DIHE)=715.646 E(IMPR)=0.149 E(VDW )=1038.962 E(ELEC)=-14879.532 | | E(HARM)=0.000 E(CDIH)=0.667 E(NCS )=0.000 E(NOE )=32.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-12506.135 grad(E)=12.165 E(BOND)=423.137 E(ANGL)=161.931 | | E(DIHE)=715.646 E(IMPR)=0.149 E(VDW )=1038.962 E(ELEC)=-14879.532 | | E(HARM)=0.000 E(CDIH)=0.667 E(NCS )=0.000 E(NOE )=32.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =-12506.135 grad(E)=12.165 E(BOND)=423.137 E(ANGL)=161.931 | | E(DIHE)=715.646 E(IMPR)=0.149 E(VDW )=1038.962 E(ELEC)=-14879.532 | | E(HARM)=0.000 E(CDIH)=0.667 E(NCS )=0.000 E(NOE )=32.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-12506.135 grad(E)=12.165 E(BOND)=423.137 E(ANGL)=161.931 | | E(DIHE)=715.646 E(IMPR)=0.149 E(VDW )=1038.962 E(ELEC)=-14879.532 | | E(HARM)=0.000 E(CDIH)=0.667 E(NCS )=0.000 E(NOE )=32.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0000 ----------------------- | Etotal =-12468.629 grad(E)=12.250 E(BOND)=423.137 E(ANGL)=161.931 | | E(DIHE)=715.646 E(IMPR)=37.655 E(VDW )=1038.962 E(ELEC)=-14879.532 | | E(HARM)=0.000 E(CDIH)=0.667 E(NCS )=0.000 E(NOE )=32.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-12506.135 grad(E)=12.165 E(BOND)=423.137 E(ANGL)=161.931 | | E(DIHE)=715.646 E(IMPR)=0.149 E(VDW )=1038.962 E(ELEC)=-14879.532 | | E(HARM)=0.000 E(CDIH)=0.667 E(NCS )=0.000 E(NOE )=32.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0000 ----------------------- | Etotal =-12468.629 grad(E)=12.250 E(BOND)=423.137 E(ANGL)=161.931 | | E(DIHE)=715.646 E(IMPR)=37.655 E(VDW )=1038.962 E(ELEC)=-14879.532 | | E(HARM)=0.000 E(CDIH)=0.667 E(NCS )=0.000 E(NOE )=32.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-12506.135 grad(E)=12.165 E(BOND)=423.137 E(ANGL)=161.931 | | E(DIHE)=715.646 E(IMPR)=0.149 E(VDW )=1038.962 E(ELEC)=-14879.532 | | E(HARM)=0.000 E(CDIH)=0.667 E(NCS )=0.000 E(NOE )=32.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0000 ----------------------- | Etotal =-12468.629 grad(E)=12.250 E(BOND)=423.137 E(ANGL)=161.931 | | E(DIHE)=715.646 E(IMPR)=37.655 E(VDW )=1038.962 E(ELEC)=-14879.532 | | E(HARM)=0.000 E(CDIH)=0.667 E(NCS )=0.000 E(NOE )=32.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-12506.135 grad(E)=12.165 E(BOND)=423.137 E(ANGL)=161.931 | | E(DIHE)=715.646 E(IMPR)=0.149 E(VDW )=1038.962 E(ELEC)=-14879.532 | | E(HARM)=0.000 E(CDIH)=0.667 E(NCS )=0.000 E(NOE )=32.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-12468.629 grad(E)=12.250 E(BOND)=423.137 E(ANGL)=161.931 | | E(DIHE)=715.646 E(IMPR)=37.655 E(VDW )=1038.962 E(ELEC)=-14879.532 | | E(HARM)=0.000 E(CDIH)=0.667 E(NCS )=0.000 E(NOE )=32.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-12506.135 grad(E)=12.165 E(BOND)=423.137 E(ANGL)=161.931 | | E(DIHE)=715.646 E(IMPR)=0.149 E(VDW )=1038.962 E(ELEC)=-14879.532 | | E(HARM)=0.000 E(CDIH)=0.667 E(NCS )=0.000 E(NOE )=32.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0000 ----------------------- | Etotal =-12468.629 grad(E)=12.250 E(BOND)=423.137 E(ANGL)=161.931 | | E(DIHE)=715.646 E(IMPR)=37.655 E(VDW )=1038.962 E(ELEC)=-14879.532 | | E(HARM)=0.000 E(CDIH)=0.667 E(NCS )=0.000 E(NOE )=32.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-12506.135 grad(E)=12.165 E(BOND)=423.137 E(ANGL)=161.931 | | E(DIHE)=715.646 E(IMPR)=0.149 E(VDW )=1038.962 E(ELEC)=-14879.532 | | E(HARM)=0.000 E(CDIH)=0.667 E(NCS )=0.000 E(NOE )=32.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-12506.135 grad(E)=12.165 E(BOND)=423.137 E(ANGL)=161.931 | | E(DIHE)=715.646 E(IMPR)=0.149 E(VDW )=1038.962 E(ELEC)=-14879.532 | | E(HARM)=0.000 E(CDIH)=0.667 E(NCS )=0.000 E(NOE )=32.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-12468.629 grad(E)=12.250 E(BOND)=423.137 E(ANGL)=161.931 | | E(DIHE)=715.646 E(IMPR)=37.655 E(VDW )=1038.962 E(ELEC)=-14879.532 | | E(HARM)=0.000 E(CDIH)=0.667 E(NCS )=0.000 E(NOE )=32.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-12506.135 grad(E)=12.165 E(BOND)=423.137 E(ANGL)=161.931 | | E(DIHE)=715.646 E(IMPR)=0.149 E(VDW )=1038.962 E(ELEC)=-14879.532 | | E(HARM)=0.000 E(CDIH)=0.667 E(NCS )=0.000 E(NOE )=32.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-12468.629 grad(E)=12.250 E(BOND)=423.137 E(ANGL)=161.931 | | E(DIHE)=715.646 E(IMPR)=37.655 E(VDW )=1038.962 E(ELEC)=-14879.532 | | E(HARM)=0.000 E(CDIH)=0.667 E(NCS )=0.000 E(NOE )=32.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0000 ----------------------- | Etotal =-12506.135 grad(E)=12.165 E(BOND)=423.137 E(ANGL)=161.931 | | E(DIHE)=715.646 E(IMPR)=0.149 E(VDW )=1038.962 E(ELEC)=-14879.532 | | E(HARM)=0.000 E(CDIH)=0.667 E(NCS )=0.000 E(NOE )=32.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-12506.135 grad(E)=12.165 E(BOND)=423.137 E(ANGL)=161.931 | | E(DIHE)=715.646 E(IMPR)=0.149 E(VDW )=1038.962 E(ELEC)=-14879.532 | | E(HARM)=0.000 E(CDIH)=0.667 E(NCS )=0.000 E(NOE )=32.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-12468.629 grad(E)=12.250 E(BOND)=423.137 E(ANGL)=161.931 | | E(DIHE)=715.646 E(IMPR)=37.655 E(VDW )=1038.962 E(ELEC)=-14879.532 | | E(HARM)=0.000 E(CDIH)=0.667 E(NCS )=0.000 E(NOE )=32.903 | | 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 | ------------------------------------------------------------------------------- %POWELL-ERR: Line search abandoned POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 5018 atoms have been selected out of 5018 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5018 atoms have been selected out of 5018 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5018 atoms have been selected out of 5018 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 5018 atoms have been selected out of 5018 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 5018 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 5018 atoms have been selected out of 5018 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 5018 atoms have been selected out of 5018 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1923 atoms have been selected out of 5018 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5018 atoms have been selected out of 5018 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5018 atoms have been selected out of 5018 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5018 atoms have been selected out of 5018 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= 15054 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 24.25524 12.43727 -7.73007 velocity [A/ps] : 0.00947 -0.01992 0.00319 ang. mom. [amu A/ps] : 77075.53884 -64086.44533 -96126.50345 kin. ener. [Kcal/mol] : 0.14895 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 24.25524 12.43727 -7.73007 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)=-11056.462 E(kin)=1449.673 temperature=96.919 | | Etotal =-12506.135 grad(E)=12.165 E(BOND)=423.137 E(ANGL)=161.931 | | E(DIHE)=715.646 E(IMPR)=0.149 E(VDW )=1038.962 E(ELEC)=-14879.532 | | E(HARM)=0.000 E(CDIH)=0.667 E(NCS )=0.000 E(NOE )=32.903 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 483152 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483215 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483418 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483644 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-10880.110 E(kin)=1535.114 temperature=102.631 | | Etotal =-12415.224 grad(E)=14.534 E(BOND)=694.000 E(ANGL)=453.960 | | E(DIHE)=690.943 E(IMPR)=53.328 E(VDW )=713.742 E(ELEC)=-15699.097 | | E(HARM)=658.990 E(CDIH)=3.722 E(NCS )=0.000 E(NOE )=15.189 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10780.731 E(kin)=1492.602 temperature=99.789 | | Etotal =-12273.333 grad(E)=14.447 E(BOND)=630.032 E(ANGL)=381.283 | | E(DIHE)=698.179 E(IMPR)=60.087 E(VDW )=747.182 E(ELEC)=-15364.468 | | E(HARM)=555.071 E(CDIH)=3.163 E(NCS )=0.000 E(NOE )=16.139 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=83.699 E(kin)=109.640 temperature=7.330 | | Etotal =117.176 grad(E)=1.326 E(BOND)=80.539 E(ANGL)=70.346 | | E(DIHE)=7.525 E(IMPR)=14.645 E(VDW )=93.236 E(ELEC)=222.294 | | E(HARM)=251.632 E(CDIH)=1.055 E(NCS )=0.000 E(NOE )=5.214 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 483909 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484000 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483921 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-11213.482 E(kin)=1528.595 temperature=102.195 | | Etotal =-12742.078 grad(E)=14.360 E(BOND)=666.901 E(ANGL)=450.424 | | E(DIHE)=681.805 E(IMPR)=81.598 E(VDW )=736.499 E(ELEC)=-16034.368 | | E(HARM)=650.800 E(CDIH)=3.679 E(NCS )=0.000 E(NOE )=20.584 | | 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)=-11057.607 E(kin)=1551.481 temperature=103.725 | | Etotal =-12609.088 grad(E)=13.904 E(BOND)=634.688 E(ANGL)=446.825 | | E(DIHE)=682.936 E(IMPR)=74.267 E(VDW )=738.269 E(ELEC)=-15905.417 | | E(HARM)=696.781 E(CDIH)=3.714 E(NCS )=0.000 E(NOE )=18.851 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=86.386 E(kin)=56.283 temperature=3.763 | | Etotal =97.799 grad(E)=0.952 E(BOND)=75.021 E(ANGL)=32.811 | | E(DIHE)=2.004 E(IMPR)=9.906 E(VDW )=13.494 E(ELEC)=90.237 | | E(HARM)=19.872 E(CDIH)=1.000 E(NCS )=0.000 E(NOE )=2.258 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-10919.169 E(kin)=1522.041 temperature=101.757 | | Etotal =-12441.210 grad(E)=14.175 E(BOND)=632.360 E(ANGL)=414.054 | | E(DIHE)=690.558 E(IMPR)=67.177 E(VDW )=742.725 E(ELEC)=-15634.943 | | E(HARM)=625.926 E(CDIH)=3.438 E(NCS )=0.000 E(NOE )=17.495 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=162.478 E(kin)=91.984 temperature=6.150 | | Etotal =199.575 grad(E)=1.186 E(BOND)=77.863 E(ANGL)=63.926 | | E(DIHE)=9.402 E(IMPR)=14.372 E(VDW )=66.764 E(ELEC)=319.273 | | E(HARM)=192.034 E(CDIH)=1.064 E(NCS )=0.000 E(NOE )=4.241 | | 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 483759 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483581 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483538 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-11277.203 E(kin)=1533.271 temperature=102.508 | | Etotal =-12810.473 grad(E)=13.024 E(BOND)=558.460 E(ANGL)=376.625 | | E(DIHE)=688.387 E(IMPR)=75.878 E(VDW )=723.444 E(ELEC)=-15862.847 | | E(HARM)=612.127 E(CDIH)=3.649 E(NCS )=0.000 E(NOE )=13.803 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11270.609 E(kin)=1505.808 temperature=100.672 | | Etotal =-12776.417 grad(E)=13.432 E(BOND)=605.269 E(ANGL)=416.291 | | E(DIHE)=682.317 E(IMPR)=84.717 E(VDW )=749.628 E(ELEC)=-15941.327 | | E(HARM)=607.387 E(CDIH)=3.083 E(NCS )=0.000 E(NOE )=16.219 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.163 E(kin)=49.190 temperature=3.289 | | Etotal =46.624 grad(E)=0.871 E(BOND)=68.060 E(ANGL)=28.234 | | E(DIHE)=2.419 E(IMPR)=9.020 E(VDW )=13.136 E(ELEC)=48.987 | | E(HARM)=16.102 E(CDIH)=0.502 E(NCS )=0.000 E(NOE )=1.928 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-11036.316 E(kin)=1516.630 temperature=101.395 | | Etotal =-12552.946 grad(E)=13.928 E(BOND)=623.329 E(ANGL)=414.800 | | E(DIHE)=687.811 E(IMPR)=73.024 E(VDW )=745.026 E(ELEC)=-15737.071 | | E(HARM)=619.746 E(CDIH)=3.320 E(NCS )=0.000 E(NOE )=17.069 | | 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 150 steps ----------------------- | E(kin)+E(total)=212.500 E(kin)=80.659 temperature=5.392 | | Etotal =228.578 grad(E)=1.146 E(BOND)=75.822 E(ANGL)=54.691 | | E(DIHE)=8.717 E(IMPR)=15.271 E(VDW )=55.133 E(ELEC)=299.361 | | E(HARM)=157.314 E(CDIH)=0.931 E(NCS )=0.000 E(NOE )=3.686 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 483698 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483939 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11326.056 E(kin)=1450.670 temperature=96.986 | | Etotal =-12776.725 grad(E)=13.712 E(BOND)=563.438 E(ANGL)=412.761 | | E(DIHE)=698.889 E(IMPR)=63.453 E(VDW )=720.483 E(ELEC)=-15877.922 | | E(HARM)=621.940 E(CDIH)=5.583 E(NCS )=0.000 E(NOE )=14.649 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11316.746 E(kin)=1502.610 temperature=100.458 | | Etotal =-12819.356 grad(E)=13.375 E(BOND)=587.858 E(ANGL)=398.165 | | E(DIHE)=692.298 E(IMPR)=67.830 E(VDW )=730.917 E(ELEC)=-15920.044 | | E(HARM)=605.156 E(CDIH)=3.058 E(NCS )=0.000 E(NOE )=15.405 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.670 E(kin)=37.832 temperature=2.529 | | Etotal =35.509 grad(E)=0.508 E(BOND)=64.176 E(ANGL)=20.741 | | E(DIHE)=4.063 E(IMPR)=4.266 E(VDW )=20.188 E(ELEC)=56.420 | | E(HARM)=13.831 E(CDIH)=1.153 E(NCS )=0.000 E(NOE )=2.392 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11106.423 E(kin)=1513.125 temperature=101.161 | | Etotal =-12619.549 grad(E)=13.790 E(BOND)=614.462 E(ANGL)=410.641 | | E(DIHE)=688.932 E(IMPR)=71.725 E(VDW )=741.499 E(ELEC)=-15782.814 | | E(HARM)=616.099 E(CDIH)=3.254 E(NCS )=0.000 E(NOE )=16.653 | | 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)=220.621 E(kin)=72.623 temperature=4.855 | | Etotal =229.802 grad(E)=1.052 E(BOND)=74.681 E(ANGL)=49.018 | | E(DIHE)=8.055 E(IMPR)=13.583 E(VDW )=49.183 E(ELEC)=272.554 | | E(HARM)=136.559 E(CDIH)=0.998 E(NCS )=0.000 E(NOE )=3.485 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 24.25622 12.43619 -7.72645 velocity [A/ps] : -0.00014 0.00204 -0.00060 ang. mom. [amu A/ps] : 71604.99643 11126.84203-151233.23869 kin. ener. [Kcal/mol] : 0.00136 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: 5018 atoms have been selected out of 5018 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5018 atoms have been selected out of 5018 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5018 atoms have been selected out of 5018 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1923 atoms have been selected out of 5018 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5018 atoms have been selected out of 5018 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5018 atoms have been selected out of 5018 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5018 atoms have been selected out of 5018 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= 15054 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 24.25622 12.43619 -7.72645 velocity [A/ps] : 0.03217 0.00922 0.01342 ang. mom. [amu A/ps] : -8095.03008 -16647.13338 48236.02731 kin. ener. [Kcal/mol] : 0.38970 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 24.25622 12.43619 -7.72645 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)=-10384.686 E(kin)=3013.980 temperature=201.502 | | Etotal =-13398.666 grad(E)=13.496 E(BOND)=563.438 E(ANGL)=412.761 | | E(DIHE)=698.889 E(IMPR)=63.453 E(VDW )=720.483 E(ELEC)=-15877.922 | | E(HARM)=0.000 E(CDIH)=5.583 E(NCS )=0.000 E(NOE )=14.649 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 484219 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484389 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-8473.222 E(kin)=2788.796 temperature=186.447 | | Etotal =-11262.018 grad(E)=23.187 E(BOND)=1227.248 E(ANGL)=812.379 | | E(DIHE)=685.479 E(IMPR)=78.096 E(VDW )=620.313 E(ELEC)=-15733.209 | | E(HARM)=1026.133 E(CDIH)=2.814 E(NCS )=0.000 E(NOE )=18.730 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9227.461 E(kin)=2680.460 temperature=179.204 | | Etotal =-11907.921 grad(E)=20.604 E(BOND)=1001.164 E(ANGL)=695.951 | | E(DIHE)=688.754 E(IMPR)=75.399 E(VDW )=702.263 E(ELEC)=-15908.235 | | E(HARM)=815.193 E(CDIH)=4.203 E(NCS )=0.000 E(NOE )=17.387 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=615.833 E(kin)=196.782 temperature=13.156 | | Etotal =521.760 grad(E)=2.153 E(BOND)=126.184 E(ANGL)=102.223 | | E(DIHE)=5.564 E(IMPR)=4.924 E(VDW )=39.142 E(ELEC)=100.082 | | E(HARM)=374.204 E(CDIH)=1.417 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 484533 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484536 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-8617.204 E(kin)=2955.520 temperature=197.593 | | Etotal =-11572.724 grad(E)=22.884 E(BOND)=1124.179 E(ANGL)=831.827 | | E(DIHE)=681.245 E(IMPR)=77.481 E(VDW )=781.968 E(ELEC)=-16069.016 | | E(HARM)=970.241 E(CDIH)=9.622 E(NCS )=0.000 E(NOE )=19.729 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-8528.670 E(kin)=3020.808 temperature=201.958 | | Etotal =-11549.477 grad(E)=21.988 E(BOND)=1096.088 E(ANGL)=783.264 | | E(DIHE)=679.418 E(IMPR)=78.192 E(VDW )=683.337 E(ELEC)=-15857.478 | | E(HARM)=965.524 E(CDIH)=4.897 E(NCS )=0.000 E(NOE )=17.281 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=48.018 E(kin)=128.261 temperature=8.575 | | Etotal =131.815 grad(E)=1.299 E(BOND)=104.200 E(ANGL)=72.784 | | E(DIHE)=1.905 E(IMPR)=2.348 E(VDW )=64.562 E(ELEC)=124.230 | | E(HARM)=16.002 E(CDIH)=2.305 E(NCS )=0.000 E(NOE )=1.208 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8878.065 E(kin)=2850.634 temperature=190.581 | | Etotal =-11728.699 grad(E)=21.296 E(BOND)=1048.626 E(ANGL)=739.608 | | E(DIHE)=684.086 E(IMPR)=76.795 E(VDW )=692.800 E(ELEC)=-15882.857 | | E(HARM)=890.359 E(CDIH)=4.550 E(NCS )=0.000 E(NOE )=17.334 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=559.335 E(kin)=237.794 temperature=15.898 | | Etotal =420.624 grad(E)=1.908 E(BOND)=125.071 E(ANGL)=98.891 | | E(DIHE)=6.252 E(IMPR)=4.103 E(VDW )=54.219 E(ELEC)=115.624 | | E(HARM)=275.304 E(CDIH)=1.945 E(NCS )=0.000 E(NOE )=1.347 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 484216 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483978 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483746 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-8580.957 E(kin)=3075.344 temperature=205.604 | | Etotal =-11656.301 grad(E)=21.003 E(BOND)=1013.656 E(ANGL)=740.321 | | E(DIHE)=681.850 E(IMPR)=76.210 E(VDW )=685.545 E(ELEC)=-15795.375 | | E(HARM)=918.993 E(CDIH)=2.935 E(NCS )=0.000 E(NOE )=19.563 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8604.211 E(kin)=2987.881 temperature=199.757 | | Etotal =-11592.091 grad(E)=21.771 E(BOND)=1079.093 E(ANGL)=791.129 | | E(DIHE)=679.053 E(IMPR)=81.743 E(VDW )=716.444 E(ELEC)=-15881.961 | | E(HARM)=917.793 E(CDIH)=5.141 E(NCS )=0.000 E(NOE )=19.474 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.397 E(kin)=105.243 temperature=7.036 | | Etotal =102.285 grad(E)=1.115 E(BOND)=102.686 E(ANGL)=55.812 | | E(DIHE)=1.664 E(IMPR)=3.316 E(VDW )=37.076 E(ELEC)=77.097 | | E(HARM)=27.965 E(CDIH)=1.850 E(NCS )=0.000 E(NOE )=1.192 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8786.780 E(kin)=2896.383 temperature=193.640 | | Etotal =-11683.163 grad(E)=21.454 E(BOND)=1058.782 E(ANGL)=756.781 | | E(DIHE)=682.409 E(IMPR)=78.444 E(VDW )=700.681 E(ELEC)=-15882.558 | | E(HARM)=899.503 E(CDIH)=4.747 E(NCS )=0.000 E(NOE )=18.047 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=474.697 E(kin)=213.484 temperature=14.273 | | Etotal =354.379 grad(E)=1.700 E(BOND)=118.952 E(ANGL)=90.265 | | E(DIHE)=5.710 E(IMPR)=4.508 E(VDW )=50.421 E(ELEC)=104.375 | | E(HARM)=225.734 E(CDIH)=1.934 E(NCS )=0.000 E(NOE )=1.644 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 483764 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484005 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8642.791 E(kin)=2930.668 temperature=195.932 | | Etotal =-11573.459 grad(E)=21.839 E(BOND)=1040.101 E(ANGL)=709.388 | | E(DIHE)=699.562 E(IMPR)=70.387 E(VDW )=769.591 E(ELEC)=-15743.129 | | E(HARM)=848.237 E(CDIH)=3.810 E(NCS )=0.000 E(NOE )=28.594 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8625.057 E(kin)=2999.844 temperature=200.557 | | Etotal =-11624.901 grad(E)=21.776 E(BOND)=1061.922 E(ANGL)=761.896 | | E(DIHE)=690.630 E(IMPR)=76.378 E(VDW )=705.757 E(ELEC)=-15863.216 | | E(HARM)=916.964 E(CDIH)=4.484 E(NCS )=0.000 E(NOE )=20.284 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.377 E(kin)=75.880 temperature=5.073 | | Etotal =72.329 grad(E)=0.633 E(BOND)=89.871 E(ANGL)=35.850 | | E(DIHE)=6.897 E(IMPR)=3.108 E(VDW )=28.566 E(ELEC)=73.453 | | E(HARM)=33.830 E(CDIH)=1.206 E(NCS )=0.000 E(NOE )=4.337 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8746.349 E(kin)=2922.248 temperature=195.369 | | Etotal =-11668.598 grad(E)=21.535 E(BOND)=1059.567 E(ANGL)=758.060 | | E(DIHE)=684.464 E(IMPR)=77.928 E(VDW )=701.950 E(ELEC)=-15877.723 | | E(HARM)=903.868 E(CDIH)=4.681 E(NCS )=0.000 E(NOE )=18.607 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=417.158 E(kin)=193.979 temperature=12.969 | | Etotal =310.053 grad(E)=1.513 E(BOND)=112.397 E(ANGL)=80.231 | | E(DIHE)=7.002 E(IMPR)=4.297 E(VDW )=45.995 E(ELEC)=97.926 | | E(HARM)=196.368 E(CDIH)=1.784 E(NCS )=0.000 E(NOE )=2.769 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 24.25673 12.43560 -7.72568 velocity [A/ps] : 0.02016 -0.01804 -0.00307 ang. mom. [amu A/ps] : 104844.05788 62437.54929 -93883.08728 kin. ener. [Kcal/mol] : 0.22231 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: 5018 atoms have been selected out of 5018 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5018 atoms have been selected out of 5018 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5018 atoms have been selected out of 5018 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1923 atoms have been selected out of 5018 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5018 atoms have been selected out of 5018 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5018 atoms have been selected out of 5018 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5018 atoms have been selected out of 5018 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= 15054 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 24.25673 12.43560 -7.72568 velocity [A/ps] : -0.03372 0.00625 -0.01021 ang. mom. [amu A/ps] : 37925.19318 15694.60483-102028.47860 kin. ener. [Kcal/mol] : 0.38381 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 24.25673 12.43560 -7.72568 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)=-7905.596 E(kin)=4516.100 temperature=301.927 | | Etotal =-12421.695 grad(E)=21.478 E(BOND)=1040.101 E(ANGL)=709.388 | | E(DIHE)=699.562 E(IMPR)=70.387 E(VDW )=769.591 E(ELEC)=-15743.129 | | E(HARM)=0.000 E(CDIH)=3.810 E(NCS )=0.000 E(NOE )=28.594 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 484392 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484338 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484467 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-5654.375 E(kin)=4362.556 temperature=291.662 | | Etotal =-10016.930 grad(E)=28.495 E(BOND)=1686.722 E(ANGL)=1195.549 | | E(DIHE)=675.755 E(IMPR)=87.287 E(VDW )=621.377 E(ELEC)=-15746.645 | | E(HARM)=1434.790 E(CDIH)=8.191 E(NCS )=0.000 E(NOE )=20.044 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6576.131 E(kin)=4118.910 temperature=275.373 | | Etotal =-10695.040 grad(E)=26.642 E(BOND)=1486.365 E(ANGL)=1021.014 | | E(DIHE)=686.415 E(IMPR)=81.230 E(VDW )=733.776 E(ELEC)=-15832.449 | | E(HARM)=1101.918 E(CDIH)=5.368 E(NCS )=0.000 E(NOE )=21.323 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=742.783 E(kin)=203.607 temperature=13.612 | | Etotal =640.739 grad(E)=1.624 E(BOND)=129.636 E(ANGL)=111.612 | | E(DIHE)=6.163 E(IMPR)=4.392 E(VDW )=72.379 E(ELEC)=105.707 | | E(HARM)=493.478 E(CDIH)=1.392 E(NCS )=0.000 E(NOE )=3.980 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 485004 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485366 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-5638.669 E(kin)=4459.539 temperature=298.146 | | Etotal =-10098.208 grad(E)=28.931 E(BOND)=1699.769 E(ANGL)=1192.657 | | E(DIHE)=682.413 E(IMPR)=88.428 E(VDW )=801.583 E(ELEC)=-15943.473 | | E(HARM)=1357.386 E(CDIH)=6.440 E(NCS )=0.000 E(NOE )=16.589 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5641.064 E(kin)=4487.908 temperature=300.042 | | Etotal =-10128.972 grad(E)=28.089 E(BOND)=1628.903 E(ANGL)=1157.208 | | E(DIHE)=676.238 E(IMPR)=87.035 E(VDW )=695.678 E(ELEC)=-15750.217 | | E(HARM)=1348.176 E(CDIH)=5.742 E(NCS )=0.000 E(NOE )=22.264 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.521 E(kin)=95.177 temperature=6.363 | | Etotal =95.054 grad(E)=0.832 E(BOND)=110.462 E(ANGL)=59.056 | | E(DIHE)=4.348 E(IMPR)=1.901 E(VDW )=51.798 E(ELEC)=93.443 | | E(HARM)=17.989 E(CDIH)=1.702 E(NCS )=0.000 E(NOE )=3.662 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6108.597 E(kin)=4303.409 temperature=287.707 | | Etotal =-10412.006 grad(E)=27.365 E(BOND)=1557.634 E(ANGL)=1089.111 | | E(DIHE)=681.326 E(IMPR)=84.132 E(VDW )=714.727 E(ELEC)=-15791.333 | | E(HARM)=1225.047 E(CDIH)=5.555 E(NCS )=0.000 E(NOE )=21.794 | | 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)=703.403 E(kin)=243.510 temperature=16.280 | | Etotal =538.423 grad(E)=1.479 E(BOND)=139.939 E(ANGL)=112.293 | | E(DIHE)=7.371 E(IMPR)=4.458 E(VDW )=65.755 E(ELEC)=107.904 | | E(HARM)=370.247 E(CDIH)=1.566 E(NCS )=0.000 E(NOE )=3.853 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 484979 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484729 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484402 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-5740.270 E(kin)=4473.935 temperature=299.108 | | Etotal =-10214.205 grad(E)=27.827 E(BOND)=1538.832 E(ANGL)=1106.094 | | E(DIHE)=696.735 E(IMPR)=74.975 E(VDW )=740.787 E(ELEC)=-15640.823 | | E(HARM)=1241.524 E(CDIH)=7.641 E(NCS )=0.000 E(NOE )=20.031 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5715.130 E(kin)=4503.406 temperature=301.078 | | Etotal =-10218.536 grad(E)=27.936 E(BOND)=1600.078 E(ANGL)=1108.130 | | E(DIHE)=684.532 E(IMPR)=82.266 E(VDW )=767.891 E(ELEC)=-15737.595 | | E(HARM)=1247.692 E(CDIH)=6.043 E(NCS )=0.000 E(NOE )=22.428 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=48.214 E(kin)=80.286 temperature=5.368 | | Etotal =86.247 grad(E)=0.744 E(BOND)=76.864 E(ANGL)=48.772 | | E(DIHE)=5.389 E(IMPR)=4.490 E(VDW )=37.993 E(ELEC)=88.056 | | E(HARM)=59.063 E(CDIH)=1.225 E(NCS )=0.000 E(NOE )=3.682 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5977.442 E(kin)=4370.074 temperature=292.164 | | Etotal =-10347.516 grad(E)=27.556 E(BOND)=1571.782 E(ANGL)=1095.451 | | E(DIHE)=682.395 E(IMPR)=83.510 E(VDW )=732.449 E(ELEC)=-15773.420 | | E(HARM)=1232.595 E(CDIH)=5.718 E(NCS )=0.000 E(NOE )=22.005 | | 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 150 steps ----------------------- | E(kin)+E(total)=604.177 E(kin)=224.875 temperature=15.034 | | Etotal =451.734 grad(E)=1.310 E(BOND)=124.198 E(ANGL)=96.331 | | E(DIHE)=6.942 E(IMPR)=4.555 E(VDW )=63.180 E(ELEC)=104.826 | | E(HARM)=304.409 E(CDIH)=1.479 E(NCS )=0.000 E(NOE )=3.809 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 484483 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484420 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5801.843 E(kin)=4527.993 temperature=302.722 | | Etotal =-10329.835 grad(E)=27.362 E(BOND)=1531.958 E(ANGL)=1054.346 | | E(DIHE)=709.439 E(IMPR)=86.588 E(VDW )=729.909 E(ELEC)=-15640.926 | | E(HARM)=1166.118 E(CDIH)=7.392 E(NCS )=0.000 E(NOE )=25.339 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5754.477 E(kin)=4499.123 temperature=300.792 | | Etotal =-10253.600 grad(E)=27.858 E(BOND)=1584.555 E(ANGL)=1100.264 | | E(DIHE)=703.513 E(IMPR)=83.194 E(VDW )=709.160 E(ELEC)=-15704.467 | | E(HARM)=1236.191 E(CDIH)=6.937 E(NCS )=0.000 E(NOE )=27.054 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.501 E(kin)=50.842 temperature=3.399 | | Etotal =56.049 grad(E)=0.496 E(BOND)=93.918 E(ANGL)=42.584 | | E(DIHE)=4.039 E(IMPR)=4.901 E(VDW )=17.371 E(ELEC)=73.271 | | E(HARM)=37.890 E(CDIH)=2.227 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 200 steps ----------------------------- | E(kin)+E(total)=-5921.701 E(kin)=4402.337 temperature=294.321 | | Etotal =-10324.037 grad(E)=27.631 E(BOND)=1574.975 E(ANGL)=1096.654 | | E(DIHE)=687.674 E(IMPR)=83.431 E(VDW )=726.626 E(ELEC)=-15756.182 | | E(HARM)=1233.494 E(CDIH)=6.022 E(NCS )=0.000 E(NOE )=23.267 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=532.154 E(kin)=204.194 temperature=13.652 | | Etotal =394.318 grad(E)=1.169 E(BOND)=117.493 E(ANGL)=86.125 | | E(DIHE)=11.128 E(IMPR)=4.646 E(VDW )=56.311 E(ELEC)=102.348 | | E(HARM)=264.311 E(CDIH)=1.778 E(NCS )=0.000 E(NOE )=4.334 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 24.25627 12.44015 -7.73108 velocity [A/ps] : -0.01261 0.02134 -0.05843 ang. mom. [amu A/ps] :-168801.99001 9668.86852 -88.51439 kin. ener. [Kcal/mol] : 1.20774 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: 5018 atoms have been selected out of 5018 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5018 atoms have been selected out of 5018 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5018 atoms have been selected out of 5018 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1923 atoms have been selected out of 5018 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5018 atoms have been selected out of 5018 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5018 atoms have been selected out of 5018 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5018 atoms have been selected out of 5018 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= 15054 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 24.25627 12.44015 -7.73108 velocity [A/ps] : 0.04322 0.00732 0.04170 ang. mom. [amu A/ps] : 107120.87560-173246.47571 -29999.04272 kin. ener. [Kcal/mol] : 1.09755 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 24.25627 12.44015 -7.73108 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)=-5595.636 E(kin)=5900.318 temperature=394.470 | | Etotal =-11495.954 grad(E)=26.941 E(BOND)=1531.958 E(ANGL)=1054.346 | | E(DIHE)=709.439 E(IMPR)=86.588 E(VDW )=729.909 E(ELEC)=-15640.926 | | E(HARM)=0.000 E(CDIH)=7.392 E(NCS )=0.000 E(NOE )=25.339 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 484697 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485180 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485585 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-2613.102 E(kin)=5766.363 temperature=385.514 | | Etotal =-8379.465 grad(E)=34.218 E(BOND)=2291.330 E(ANGL)=1556.510 | | E(DIHE)=690.674 E(IMPR)=100.910 E(VDW )=597.201 E(ELEC)=-15398.545 | | E(HARM)=1751.630 E(CDIH)=4.400 E(NCS )=0.000 E(NOE )=26.425 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3880.015 E(kin)=5493.333 temperature=367.261 | | Etotal =-9373.348 grad(E)=31.632 E(BOND)=1983.492 E(ANGL)=1392.014 | | E(DIHE)=702.080 E(IMPR)=91.467 E(VDW )=704.203 E(ELEC)=-15597.461 | | E(HARM)=1315.822 E(CDIH)=7.973 E(NCS )=0.000 E(NOE )=27.061 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=973.805 E(kin)=221.882 temperature=14.834 | | Etotal =856.016 grad(E)=1.607 E(BOND)=157.083 E(ANGL)=111.288 | | E(DIHE)=7.428 E(IMPR)=3.810 E(VDW )=68.498 E(ELEC)=136.114 | | E(HARM)=601.410 E(CDIH)=2.984 E(NCS )=0.000 E(NOE )=3.374 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 485751 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485651 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485412 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-2695.057 E(kin)=5989.600 temperature=400.439 | | Etotal =-8684.658 grad(E)=33.686 E(BOND)=2233.281 E(ANGL)=1567.057 | | E(DIHE)=692.445 E(IMPR)=108.950 E(VDW )=765.877 E(ELEC)=-15724.626 | | E(HARM)=1637.751 E(CDIH)=10.786 E(NCS )=0.000 E(NOE )=23.822 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2622.816 E(kin)=6003.244 temperature=401.351 | | Etotal =-8626.060 grad(E)=33.360 E(BOND)=2176.163 E(ANGL)=1525.284 | | E(DIHE)=684.202 E(IMPR)=105.069 E(VDW )=670.472 E(ELEC)=-15452.343 | | E(HARM)=1631.284 E(CDIH)=8.697 E(NCS )=0.000 E(NOE )=25.112 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.790 E(kin)=90.828 temperature=6.072 | | Etotal =96.134 grad(E)=0.582 E(BOND)=94.237 E(ANGL)=47.620 | | E(DIHE)=2.990 E(IMPR)=2.890 E(VDW )=53.726 E(ELEC)=111.828 | | E(HARM)=30.365 E(CDIH)=2.676 E(NCS )=0.000 E(NOE )=3.679 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3251.416 E(kin)=5748.289 temperature=384.306 | | Etotal =-8999.704 grad(E)=32.496 E(BOND)=2079.828 E(ANGL)=1458.649 | | E(DIHE)=693.141 E(IMPR)=98.268 E(VDW )=687.337 E(ELEC)=-15524.902 | | E(HARM)=1473.553 E(CDIH)=8.335 E(NCS )=0.000 E(NOE )=26.086 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=932.643 E(kin)=306.175 temperature=20.470 | | Etotal =714.571 grad(E)=1.486 E(BOND)=161.426 E(ANGL)=108.473 | | E(DIHE)=10.581 E(IMPR)=7.595 E(VDW )=63.826 E(ELEC)=144.156 | | E(HARM)=454.079 E(CDIH)=2.857 E(NCS )=0.000 E(NOE )=3.662 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 485073 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484792 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-2715.377 E(kin)=5983.542 temperature=400.034 | | Etotal =-8698.918 grad(E)=33.270 E(BOND)=2093.465 E(ANGL)=1538.468 | | E(DIHE)=694.453 E(IMPR)=87.881 E(VDW )=663.919 E(ELEC)=-15420.667 | | E(HARM)=1594.778 E(CDIH)=16.504 E(NCS )=0.000 E(NOE )=32.280 | | 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)=-2759.140 E(kin)=5984.956 temperature=400.128 | | Etotal =-8744.096 grad(E)=33.120 E(BOND)=2147.691 E(ANGL)=1513.661 | | E(DIHE)=689.605 E(IMPR)=100.650 E(VDW )=721.571 E(ELEC)=-15503.561 | | E(HARM)=1548.792 E(CDIH)=7.876 E(NCS )=0.000 E(NOE )=29.618 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=51.164 E(kin)=80.126 temperature=5.357 | | Etotal =88.588 grad(E)=0.398 E(BOND)=81.546 E(ANGL)=51.874 | | E(DIHE)=2.608 E(IMPR)=5.292 E(VDW )=42.426 E(ELEC)=84.844 | | E(HARM)=43.123 E(CDIH)=3.490 E(NCS )=0.000 E(NOE )=3.741 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3087.324 E(kin)=5827.178 temperature=389.580 | | Etotal =-8914.501 grad(E)=32.704 E(BOND)=2102.449 E(ANGL)=1476.987 | | E(DIHE)=691.963 E(IMPR)=99.062 E(VDW )=698.748 E(ELEC)=-15517.788 | | E(HARM)=1498.633 E(CDIH)=8.182 E(NCS )=0.000 E(NOE )=27.263 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=796.622 E(kin)=277.637 temperature=18.562 | | Etotal =597.949 grad(E)=1.269 E(BOND)=143.570 E(ANGL)=97.025 | | E(DIHE)=8.927 E(IMPR)=7.004 E(VDW )=59.802 E(ELEC)=127.886 | | E(HARM)=373.278 E(CDIH)=3.090 E(NCS )=0.000 E(NOE )=4.047 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 484745 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484680 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484700 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2827.658 E(kin)=6107.813 temperature=408.342 | | Etotal =-8935.471 grad(E)=32.172 E(BOND)=2017.549 E(ANGL)=1482.201 | | E(DIHE)=699.155 E(IMPR)=90.700 E(VDW )=756.996 E(ELEC)=-15439.253 | | E(HARM)=1420.086 E(CDIH)=5.753 E(NCS )=0.000 E(NOE )=31.342 | | 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)=-2762.719 E(kin)=6003.783 temperature=401.387 | | Etotal =-8766.502 grad(E)=33.082 E(BOND)=2131.408 E(ANGL)=1519.312 | | E(DIHE)=700.259 E(IMPR)=93.722 E(VDW )=707.696 E(ELEC)=-15507.288 | | E(HARM)=1548.218 E(CDIH)=10.021 E(NCS )=0.000 E(NOE )=30.151 | | 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)=39.580 E(kin)=58.749 temperature=3.928 | | Etotal =72.351 grad(E)=0.444 E(BOND)=75.859 E(ANGL)=38.083 | | E(DIHE)=2.673 E(IMPR)=4.077 E(VDW )=26.212 E(ELEC)=73.632 | | E(HARM)=65.555 E(CDIH)=3.751 E(NCS )=0.000 E(NOE )=5.259 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3006.172 E(kin)=5871.329 temperature=392.532 | | Etotal =-8877.502 grad(E)=32.799 E(BOND)=2109.688 E(ANGL)=1487.568 | | E(DIHE)=694.037 E(IMPR)=97.727 E(VDW )=700.985 E(ELEC)=-15515.163 | | E(HARM)=1511.029 E(CDIH)=8.642 E(NCS )=0.000 E(NOE )=27.985 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=704.346 E(kin)=254.013 temperature=16.982 | | Etotal =523.042 grad(E)=1.133 E(BOND)=130.595 E(ANGL)=88.084 | | E(DIHE)=8.629 E(IMPR)=6.804 E(VDW )=53.563 E(ELEC)=116.800 | | E(HARM)=325.634 E(CDIH)=3.364 E(NCS )=0.000 E(NOE )=4.556 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 24.25738 12.43712 -7.73223 velocity [A/ps] : -0.01444 -0.00412 -0.00141 ang. mom. [amu A/ps] : 214403.77069-197046.33359-179252.25575 kin. ener. [Kcal/mol] : 0.06818 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: 5018 atoms have been selected out of 5018 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5018 atoms have been selected out of 5018 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5018 atoms have been selected out of 5018 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1923 atoms have been selected out of 5018 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5018 atoms have been selected out of 5018 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5018 atoms have been selected out of 5018 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5018 atoms have been selected out of 5018 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= 15054 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 24.25738 12.43712 -7.73223 velocity [A/ps] : -0.06184 0.01314 -0.05532 ang. mom. [amu A/ps] : 134215.19087 -72583.51625 -38257.82233 kin. ener. [Kcal/mol] : 2.11591 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 24.25738 12.43712 -7.73223 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)=-2923.267 E(kin)=7432.291 temperature=496.891 | | Etotal =-10355.558 grad(E)=31.683 E(BOND)=2017.549 E(ANGL)=1482.201 | | E(DIHE)=699.155 E(IMPR)=90.700 E(VDW )=756.996 E(ELEC)=-15439.253 | | E(HARM)=0.000 E(CDIH)=5.753 E(NCS )=0.000 E(NOE )=31.342 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 484803 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484764 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484830 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=443.223 E(kin)=7301.795 temperature=488.167 | | Etotal =-6858.571 grad(E)=38.390 E(BOND)=2781.608 E(ANGL)=1990.074 | | E(DIHE)=692.209 E(IMPR)=123.580 E(VDW )=554.487 E(ELEC)=-15200.336 | | E(HARM)=2158.752 E(CDIH)=8.049 E(NCS )=0.000 E(NOE )=33.006 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1072.912 E(kin)=6926.299 temperature=463.063 | | Etotal =-7999.211 grad(E)=36.047 E(BOND)=2458.742 E(ANGL)=1819.901 | | E(DIHE)=695.973 E(IMPR)=103.149 E(VDW )=711.505 E(ELEC)=-15408.232 | | E(HARM)=1578.255 E(CDIH)=11.938 E(NCS )=0.000 E(NOE )=29.559 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1120.123 E(kin)=232.987 temperature=15.576 | | Etotal =1029.763 grad(E)=1.646 E(BOND)=181.046 E(ANGL)=147.829 | | E(DIHE)=3.168 E(IMPR)=10.143 E(VDW )=108.947 E(ELEC)=144.255 | | E(HARM)=737.165 E(CDIH)=4.384 E(NCS )=0.000 E(NOE )=1.895 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 485220 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485704 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486040 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=290.209 E(kin)=7383.193 temperature=493.609 | | Etotal =-7092.984 grad(E)=38.654 E(BOND)=2800.591 E(ANGL)=2013.010 | | E(DIHE)=675.814 E(IMPR)=120.717 E(VDW )=766.232 E(ELEC)=-15441.787 | | E(HARM)=1920.395 E(CDIH)=16.769 E(NCS )=0.000 E(NOE )=35.276 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=371.584 E(kin)=7506.487 temperature=501.852 | | Etotal =-7134.904 grad(E)=37.956 E(BOND)=2697.733 E(ANGL)=1972.806 | | E(DIHE)=685.230 E(IMPR)=118.488 E(VDW )=640.310 E(ELEC)=-15218.938 | | E(HARM)=1924.262 E(CDIH)=10.457 E(NCS )=0.000 E(NOE )=34.749 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=85.856 E(kin)=89.589 temperature=5.990 | | Etotal =118.956 grad(E)=0.678 E(BOND)=85.423 E(ANGL)=62.217 | | E(DIHE)=7.056 E(IMPR)=3.485 E(VDW )=62.122 E(ELEC)=94.603 | | E(HARM)=83.340 E(CDIH)=4.175 E(NCS )=0.000 E(NOE )=5.953 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-350.664 E(kin)=7216.393 temperature=482.457 | | Etotal =-7567.057 grad(E)=37.002 E(BOND)=2578.237 E(ANGL)=1896.354 | | E(DIHE)=690.601 E(IMPR)=110.818 E(VDW )=675.908 E(ELEC)=-15313.585 | | E(HARM)=1751.258 E(CDIH)=11.197 E(NCS )=0.000 E(NOE )=32.154 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1073.622 E(kin)=339.572 temperature=22.702 | | Etotal =850.904 grad(E)=1.580 E(BOND)=185.247 E(ANGL)=136.774 | | E(DIHE)=7.666 E(IMPR)=10.786 E(VDW )=95.559 E(ELEC)=154.394 | | E(HARM)=552.367 E(CDIH)=4.344 E(NCS )=0.000 E(NOE )=5.123 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 486079 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485793 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485531 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=266.625 E(kin)=7437.369 temperature=497.231 | | Etotal =-7170.744 grad(E)=37.714 E(BOND)=2598.476 E(ANGL)=1934.835 | | E(DIHE)=673.881 E(IMPR)=110.799 E(VDW )=721.719 E(ELEC)=-15098.128 | | E(HARM)=1842.696 E(CDIH)=6.587 E(NCS )=0.000 E(NOE )=38.390 | | 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)=226.652 E(kin)=7483.514 temperature=500.316 | | Etotal =-7256.861 grad(E)=37.654 E(BOND)=2648.876 E(ANGL)=1924.668 | | E(DIHE)=674.555 E(IMPR)=109.229 E(VDW )=768.834 E(ELEC)=-15260.777 | | E(HARM)=1837.804 E(CDIH)=9.158 E(NCS )=0.000 E(NOE )=30.791 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.554 E(kin)=77.453 temperature=5.178 | | Etotal =78.995 grad(E)=0.543 E(BOND)=82.555 E(ANGL)=49.945 | | E(DIHE)=3.381 E(IMPR)=4.618 E(VDW )=37.640 E(ELEC)=88.981 | | E(HARM)=43.445 E(CDIH)=3.556 E(NCS )=0.000 E(NOE )=3.112 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-158.225 E(kin)=7305.433 temperature=488.410 | | Etotal =-7463.659 grad(E)=37.219 E(BOND)=2601.784 E(ANGL)=1905.792 | | E(DIHE)=685.253 E(IMPR)=110.288 E(VDW )=706.883 E(ELEC)=-15295.983 | | E(HARM)=1780.107 E(CDIH)=10.517 E(NCS )=0.000 E(NOE )=31.700 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=918.100 E(kin)=307.780 temperature=20.577 | | Etotal =711.445 grad(E)=1.363 E(BOND)=162.044 E(ANGL)=116.108 | | E(DIHE)=10.010 E(IMPR)=9.232 E(VDW )=92.081 E(ELEC)=138.386 | | E(HARM)=453.541 E(CDIH)=4.210 E(NCS )=0.000 E(NOE )=4.598 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 485296 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485221 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485093 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484830 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=137.497 E(kin)=7549.279 temperature=504.712 | | Etotal =-7411.782 grad(E)=37.056 E(BOND)=2523.990 E(ANGL)=1889.996 | | E(DIHE)=690.537 E(IMPR)=103.647 E(VDW )=706.879 E(ELEC)=-15146.732 | | E(HARM)=1779.613 E(CDIH)=7.672 E(NCS )=0.000 E(NOE )=32.616 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=230.932 E(kin)=7502.576 temperature=501.590 | | Etotal =-7271.644 grad(E)=37.574 E(BOND)=2642.314 E(ANGL)=1948.157 | | E(DIHE)=681.139 E(IMPR)=100.548 E(VDW )=660.723 E(ELEC)=-15190.997 | | E(HARM)=1840.725 E(CDIH)=11.139 E(NCS )=0.000 E(NOE )=34.608 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=68.260 E(kin)=61.428 temperature=4.107 | | Etotal =96.032 grad(E)=0.411 E(BOND)=83.769 E(ANGL)=48.076 | | E(DIHE)=3.917 E(IMPR)=3.603 E(VDW )=26.952 E(ELEC)=77.750 | | E(HARM)=27.643 E(CDIH)=4.368 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-60.936 E(kin)=7354.719 temperature=491.705 | | Etotal =-7415.655 grad(E)=37.308 E(BOND)=2611.916 E(ANGL)=1916.383 | | E(DIHE)=684.224 E(IMPR)=107.853 E(VDW )=695.343 E(ELEC)=-15269.736 | | E(HARM)=1795.261 E(CDIH)=10.673 E(NCS )=0.000 E(NOE )=32.427 | | 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 200 steps ----------------------- | E(kin)+E(total)=813.474 E(kin)=281.562 temperature=18.824 | | Etotal =623.566 grad(E)=1.208 E(BOND)=147.499 E(ANGL)=105.001 | | E(DIHE)=9.064 E(IMPR)=9.217 E(VDW )=83.308 E(ELEC)=133.944 | | E(HARM)=393.897 E(CDIH)=4.258 E(NCS )=0.000 E(NOE )=4.565 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 24.24487 12.44091 -7.73571 velocity [A/ps] : 0.00698 -0.08475 -0.04528 ang. mom. [amu A/ps] : 198614.38197-106557.73566 62334.36078 kin. ener. [Kcal/mol] : 2.78272 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: 5018 atoms have been selected out of 5018 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5018 atoms have been selected out of 5018 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5018 atoms have been selected out of 5018 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 5018 atoms have been selected out of 5018 SELRPN: 5018 atoms have been selected out of 5018 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 5018 SELRPN: 0 atoms have been selected out of 5018 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 5018 atoms have been selected out of 5018 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5018 atoms have been selected out of 5018 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5018 atoms have been selected out of 5018 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5018 atoms have been selected out of 5018 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= 15054 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 24.24487 12.44091 -7.73571 velocity [A/ps] : -0.01239 -0.03350 0.04641 ang. mom. [amu A/ps] : -68669.36162 172196.01323-164494.49918 kin. ener. [Kcal/mol] : 1.02827 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 24.24487 12.44091 -7.73571 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 12427 exclusions, 4145 interactions(1-4) and 8282 GB exclusions NBONDS: found 484918 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)=-234.892 E(kin)=7575.429 temperature=506.461 | | Etotal =-7810.321 grad(E)=36.637 E(BOND)=2523.990 E(ANGL)=1889.996 | | E(DIHE)=2071.611 E(IMPR)=103.647 E(VDW )=706.879 E(ELEC)=-15146.732 | | E(HARM)=0.000 E(CDIH)=7.672 E(NCS )=0.000 E(NOE )=32.616 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 485114 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485757 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486078 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486613 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-497.036 E(kin)=7515.402 temperature=502.448 | | Etotal =-8012.438 grad(E)=36.387 E(BOND)=2425.923 E(ANGL)=2104.138 | | E(DIHE)=1689.655 E(IMPR)=142.270 E(VDW )=688.160 E(ELEC)=-15126.000 | | E(HARM)=0.000 E(CDIH)=9.949 E(NCS )=0.000 E(NOE )=53.466 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-324.749 E(kin)=7509.858 temperature=502.077 | | Etotal =-7834.606 grad(E)=36.671 E(BOND)=2514.758 E(ANGL)=2029.286 | | E(DIHE)=1849.112 E(IMPR)=125.088 E(VDW )=779.067 E(ELEC)=-15184.358 | | E(HARM)=0.000 E(CDIH)=12.929 E(NCS )=0.000 E(NOE )=39.511 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=77.803 E(kin)=92.576 temperature=6.189 | | Etotal =124.701 grad(E)=0.370 E(BOND)=77.061 E(ANGL)=69.854 | | E(DIHE)=98.002 E(IMPR)=11.555 E(VDW )=66.243 E(ELEC)=45.342 | | E(HARM)=0.000 E(CDIH)=3.758 E(NCS )=0.000 E(NOE )=4.819 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 487412 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488254 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488896 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 489804 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 490724 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1009.206 E(kin)=7510.883 temperature=502.145 | | Etotal =-8520.089 grad(E)=36.592 E(BOND)=2390.077 E(ANGL)=2140.625 | | E(DIHE)=1626.878 E(IMPR)=149.003 E(VDW )=541.425 E(ELEC)=-15439.059 | | E(HARM)=0.000 E(CDIH)=17.840 E(NCS )=0.000 E(NOE )=53.122 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-743.430 E(kin)=7544.524 temperature=504.394 | | Etotal =-8287.954 grad(E)=36.152 E(BOND)=2444.468 E(ANGL)=2107.400 | | E(DIHE)=1657.807 E(IMPR)=148.562 E(VDW )=576.973 E(ELEC)=-15287.643 | | E(HARM)=0.000 E(CDIH)=15.809 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)=158.818 E(kin)=56.370 temperature=3.769 | | Etotal =173.383 grad(E)=0.444 E(BOND)=68.066 E(ANGL)=32.298 | | E(DIHE)=22.954 E(IMPR)=8.973 E(VDW )=53.760 E(ELEC)=88.757 | | E(HARM)=0.000 E(CDIH)=5.118 E(NCS )=0.000 E(NOE )=5.646 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-534.089 E(kin)=7527.191 temperature=503.236 | | Etotal =-8061.280 grad(E)=36.412 E(BOND)=2479.613 E(ANGL)=2068.343 | | E(DIHE)=1753.460 E(IMPR)=136.825 E(VDW )=678.020 E(ELEC)=-15236.000 | | E(HARM)=0.000 E(CDIH)=14.369 E(NCS )=0.000 E(NOE )=44.089 | | 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 100 steps ----------------------- | E(kin)+E(total)=243.848 E(kin)=78.577 temperature=5.253 | | Etotal =272.373 grad(E)=0.484 E(BOND)=80.752 E(ANGL)=66.984 | | E(DIHE)=119.227 E(IMPR)=15.645 E(VDW )=117.684 E(ELEC)=87.371 | | E(HARM)=0.000 E(CDIH)=4.715 E(NCS )=0.000 E(NOE )=6.965 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 491944 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 492966 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 494445 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 495602 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 496677 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1376.495 E(kin)=7564.993 temperature=505.763 | | Etotal =-8941.489 grad(E)=35.542 E(BOND)=2286.046 E(ANGL)=2108.665 | | E(DIHE)=1629.771 E(IMPR)=154.103 E(VDW )=624.950 E(ELEC)=-15802.134 | | E(HARM)=0.000 E(CDIH)=10.330 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1231.317 E(kin)=7524.172 temperature=503.034 | | Etotal =-8755.490 grad(E)=35.564 E(BOND)=2372.655 E(ANGL)=2062.982 | | E(DIHE)=1619.162 E(IMPR)=149.198 E(VDW )=543.313 E(ELEC)=-15576.484 | | E(HARM)=0.000 E(CDIH)=13.381 E(NCS )=0.000 E(NOE )=60.304 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=82.929 E(kin)=63.911 temperature=4.273 | | Etotal =95.082 grad(E)=0.463 E(BOND)=66.815 E(ANGL)=46.916 | | E(DIHE)=10.394 E(IMPR)=7.385 E(VDW )=37.762 E(ELEC)=107.146 | | E(HARM)=0.000 E(CDIH)=4.801 E(NCS )=0.000 E(NOE )=4.545 | | 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)=-766.499 E(kin)=7526.185 temperature=503.168 | | Etotal =-8292.683 grad(E)=36.129 E(BOND)=2443.960 E(ANGL)=2066.556 | | E(DIHE)=1708.694 E(IMPR)=140.950 E(VDW )=633.118 E(ELEC)=-15349.495 | | E(HARM)=0.000 E(CDIH)=14.040 E(NCS )=0.000 E(NOE )=49.494 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=387.249 E(kin)=74.026 temperature=4.949 | | Etotal =399.458 grad(E)=0.622 E(BOND)=91.529 E(ANGL)=61.085 | | E(DIHE)=116.278 E(IMPR)=14.676 E(VDW )=117.221 E(ELEC)=186.220 | | E(HARM)=0.000 E(CDIH)=4.767 E(NCS )=0.000 E(NOE )=9.882 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 497680 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 498878 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 500328 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 501531 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 503026 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1563.010 E(kin)=7532.205 temperature=503.571 | | Etotal =-9095.215 grad(E)=35.426 E(BOND)=2388.083 E(ANGL)=2110.865 | | E(DIHE)=1545.798 E(IMPR)=147.425 E(VDW )=691.172 E(ELEC)=-16036.266 | | E(HARM)=0.000 E(CDIH)=17.044 E(NCS )=0.000 E(NOE )=40.664 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1440.009 E(kin)=7500.874 temperature=501.476 | | Etotal =-8940.883 grad(E)=35.429 E(BOND)=2366.606 E(ANGL)=2112.926 | | E(DIHE)=1581.819 E(IMPR)=153.146 E(VDW )=730.530 E(ELEC)=-15944.427 | | E(HARM)=0.000 E(CDIH)=14.084 E(NCS )=0.000 E(NOE )=44.433 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=53.829 E(kin)=52.367 temperature=3.501 | | Etotal =86.534 grad(E)=0.306 E(BOND)=63.949 E(ANGL)=30.250 | | E(DIHE)=19.506 E(IMPR)=6.650 E(VDW )=35.230 E(ELEC)=85.883 | | E(HARM)=0.000 E(CDIH)=3.810 E(NCS )=0.000 E(NOE )=5.622 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-934.876 E(kin)=7519.857 temperature=502.745 | | Etotal =-8454.733 grad(E)=35.954 E(BOND)=2424.622 E(ANGL)=2078.148 | | E(DIHE)=1676.975 E(IMPR)=143.999 E(VDW )=657.471 E(ELEC)=-15498.228 | | E(HARM)=0.000 E(CDIH)=14.051 E(NCS )=0.000 E(NOE )=48.229 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=445.251 E(kin)=70.111 temperature=4.687 | | Etotal =447.579 grad(E)=0.637 E(BOND)=91.801 E(ANGL)=58.570 | | E(DIHE)=115.125 E(IMPR)=14.159 E(VDW )=111.333 E(ELEC)=306.948 | | E(HARM)=0.000 E(CDIH)=4.547 E(NCS )=0.000 E(NOE )=9.271 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 504388 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 506205 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 507928 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 509411 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 511209 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-1831.765 E(kin)=7467.693 temperature=499.258 | | Etotal =-9299.458 grad(E)=34.605 E(BOND)=2298.470 E(ANGL)=2117.452 | | E(DIHE)=1565.718 E(IMPR)=170.696 E(VDW )=694.915 E(ELEC)=-16196.376 | | E(HARM)=0.000 E(CDIH)=10.523 E(NCS )=0.000 E(NOE )=39.145 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1712.588 E(kin)=7508.475 temperature=501.984 | | Etotal =-9221.064 grad(E)=35.054 E(BOND)=2323.483 E(ANGL)=2120.534 | | E(DIHE)=1544.190 E(IMPR)=162.032 E(VDW )=653.197 E(ELEC)=-16087.778 | | E(HARM)=0.000 E(CDIH)=12.927 E(NCS )=0.000 E(NOE )=50.349 | | 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 50 steps ----------------------- | E(kin)+E(total)=78.416 E(kin)=37.201 temperature=2.487 | | Etotal =80.027 grad(E)=0.229 E(BOND)=67.735 E(ANGL)=30.438 | | E(DIHE)=14.219 E(IMPR)=4.740 E(VDW )=27.168 E(ELEC)=94.065 | | E(HARM)=0.000 E(CDIH)=3.784 E(NCS )=0.000 E(NOE )=7.274 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 250 steps ----------------------------- | E(kin)+E(total)=-1090.419 E(kin)=7517.581 temperature=502.593 | | Etotal =-8607.999 grad(E)=35.774 E(BOND)=2404.394 E(ANGL)=2086.625 | | E(DIHE)=1650.418 E(IMPR)=147.605 E(VDW )=656.616 E(ELEC)=-15616.138 | | E(HARM)=0.000 E(CDIH)=13.826 E(NCS )=0.000 E(NOE )=48.653 | | 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 250 steps ----------------------- | E(kin)+E(total)=506.560 E(kin)=65.038 temperature=4.348 | | Etotal =505.475 grad(E)=0.682 E(BOND)=96.417 E(ANGL)=56.719 | | E(DIHE)=116.037 E(IMPR)=14.728 E(VDW )=100.333 E(ELEC)=364.354 | | E(HARM)=0.000 E(CDIH)=4.427 E(NCS )=0.000 E(NOE )=8.948 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 512920 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 514728 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 516415 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 518048 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 519565 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-1965.890 E(kin)=7445.064 temperature=497.745 | | Etotal =-9410.954 grad(E)=34.910 E(BOND)=2359.321 E(ANGL)=2084.531 | | E(DIHE)=1564.862 E(IMPR)=175.462 E(VDW )=703.027 E(ELEC)=-16347.705 | | E(HARM)=0.000 E(CDIH)=16.643 E(NCS )=0.000 E(NOE )=32.906 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-1855.981 E(kin)=7495.408 temperature=501.111 | | Etotal =-9351.389 grad(E)=34.898 E(BOND)=2320.239 E(ANGL)=2089.226 | | E(DIHE)=1576.818 E(IMPR)=171.599 E(VDW )=682.667 E(ELEC)=-16251.820 | | E(HARM)=0.000 E(CDIH)=12.884 E(NCS )=0.000 E(NOE )=46.997 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=79.110 E(kin)=53.179 temperature=3.555 | | Etotal =97.659 grad(E)=0.195 E(BOND)=63.005 E(ANGL)=38.072 | | E(DIHE)=10.145 E(IMPR)=6.134 E(VDW )=33.008 E(ELEC)=49.115 | | E(HARM)=0.000 E(CDIH)=3.872 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 | ------------------------------------------------------------------------------- --------------- averages for last 300 steps ----------------------------- | E(kin)+E(total)=-1218.012 E(kin)=7513.885 temperature=502.346 | | Etotal =-8731.898 grad(E)=35.628 E(BOND)=2390.368 E(ANGL)=2087.059 | | E(DIHE)=1638.151 E(IMPR)=151.604 E(VDW )=660.958 E(ELEC)=-15722.085 | | E(HARM)=0.000 E(CDIH)=13.669 E(NCS )=0.000 E(NOE )=48.377 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 300 steps ----------------------- | E(kin)+E(total)=544.316 E(kin)=63.754 temperature=4.262 | | Etotal =539.689 grad(E)=0.707 E(BOND)=96.913 E(ANGL)=54.069 | | E(DIHE)=109.499 E(IMPR)=16.340 E(VDW )=93.085 E(ELEC)=408.845 | | E(HARM)=0.000 E(CDIH)=4.354 E(NCS )=0.000 E(NOE )=9.019 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 521614 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 523405 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 525232 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 526987 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 528671 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-2091.209 E(kin)=7485.950 temperature=500.478 | | Etotal =-9577.159 grad(E)=34.383 E(BOND)=2244.528 E(ANGL)=2114.449 | | E(DIHE)=1504.713 E(IMPR)=160.701 E(VDW )=683.539 E(ELEC)=-16359.018 | | E(HARM)=0.000 E(CDIH)=13.578 E(NCS )=0.000 E(NOE )=60.352 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2061.774 E(kin)=7495.015 temperature=501.085 | | Etotal =-9556.789 grad(E)=34.637 E(BOND)=2287.892 E(ANGL)=2062.968 | | E(DIHE)=1529.190 E(IMPR)=167.674 E(VDW )=641.556 E(ELEC)=-16310.656 | | E(HARM)=0.000 E(CDIH)=13.863 E(NCS )=0.000 E(NOE )=50.724 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=52.315 E(kin)=47.386 temperature=3.168 | | Etotal =59.968 grad(E)=0.334 E(BOND)=69.452 E(ANGL)=41.447 | | E(DIHE)=17.791 E(IMPR)=6.845 E(VDW )=37.200 E(ELEC)=43.716 | | E(HARM)=0.000 E(CDIH)=5.645 E(NCS )=0.000 E(NOE )=5.234 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 350 steps ----------------------------- | E(kin)+E(total)=-1338.550 E(kin)=7511.189 temperature=502.166 | | Etotal =-8849.739 grad(E)=35.486 E(BOND)=2375.729 E(ANGL)=2083.617 | | E(DIHE)=1622.586 E(IMPR)=153.900 E(VDW )=658.186 E(ELEC)=-15806.166 | | E(HARM)=0.000 E(CDIH)=13.697 E(NCS )=0.000 E(NOE )=48.712 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 350 steps ----------------------- | E(kin)+E(total)=584.397 E(kin)=62.035 temperature=4.147 | | Etotal =577.485 grad(E)=0.752 E(BOND)=100.126 E(ANGL)=53.125 | | E(DIHE)=108.518 E(IMPR)=16.345 E(VDW )=87.583 E(ELEC)=431.238 | | E(HARM)=0.000 E(CDIH)=4.561 E(NCS )=0.000 E(NOE )=8.621 | | 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 531003 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 533266 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 535247 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 537399 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-2102.422 E(kin)=7428.830 temperature=496.660 | | Etotal =-9531.252 grad(E)=35.126 E(BOND)=2443.313 E(ANGL)=2061.270 | | E(DIHE)=1503.544 E(IMPR)=166.819 E(VDW )=728.053 E(ELEC)=-16488.842 | | E(HARM)=0.000 E(CDIH)=12.917 E(NCS )=0.000 E(NOE )=41.674 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2074.470 E(kin)=7481.048 temperature=500.151 | | Etotal =-9555.519 grad(E)=34.624 E(BOND)=2295.348 E(ANGL)=2090.029 | | E(DIHE)=1512.308 E(IMPR)=171.205 E(VDW )=666.548 E(ELEC)=-16357.083 | | E(HARM)=0.000 E(CDIH)=13.278 E(NCS )=0.000 E(NOE )=52.849 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.825 E(kin)=47.623 temperature=3.184 | | Etotal =52.581 grad(E)=0.261 E(BOND)=63.299 E(ANGL)=33.497 | | E(DIHE)=4.266 E(IMPR)=4.036 E(VDW )=40.307 E(ELEC)=55.715 | | E(HARM)=0.000 E(CDIH)=4.918 E(NCS )=0.000 E(NOE )=6.756 | | 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 400 steps ----------------------------- | E(kin)+E(total)=-1430.540 E(kin)=7507.422 temperature=501.914 | | Etotal =-8937.962 grad(E)=35.379 E(BOND)=2365.681 E(ANGL)=2084.419 | | E(DIHE)=1608.801 E(IMPR)=156.063 E(VDW )=659.232 E(ELEC)=-15875.031 | | E(HARM)=0.000 E(CDIH)=13.644 E(NCS )=0.000 E(NOE )=49.229 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 400 steps ----------------------- | E(kin)+E(total)=598.461 E(kin)=61.238 temperature=4.094 | | Etotal =588.753 grad(E)=0.764 E(BOND)=99.898 E(ANGL)=51.130 | | E(DIHE)=107.873 E(IMPR)=16.388 E(VDW )=83.202 E(ELEC)=443.063 | | E(HARM)=0.000 E(CDIH)=4.610 E(NCS )=0.000 E(NOE )=8.521 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 539500 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 541711 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 543738 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 545698 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 547665 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-2227.301 E(kin)=7459.064 temperature=498.681 | | Etotal =-9686.365 grad(E)=34.642 E(BOND)=2357.435 E(ANGL)=2069.460 | | E(DIHE)=1515.462 E(IMPR)=186.030 E(VDW )=720.442 E(ELEC)=-16594.998 | | E(HARM)=0.000 E(CDIH)=14.059 E(NCS )=0.000 E(NOE )=45.745 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2177.980 E(kin)=7493.830 temperature=501.005 | | Etotal =-9671.810 grad(E)=34.535 E(BOND)=2290.952 E(ANGL)=2093.674 | | E(DIHE)=1517.819 E(IMPR)=175.428 E(VDW )=703.887 E(ELEC)=-16513.038 | | E(HARM)=0.000 E(CDIH)=14.674 E(NCS )=0.000 E(NOE )=44.794 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.129 E(kin)=48.395 temperature=3.236 | | Etotal =60.027 grad(E)=0.240 E(BOND)=59.244 E(ANGL)=28.549 | | E(DIHE)=10.705 E(IMPR)=7.875 E(VDW )=19.750 E(ELEC)=52.470 | | E(HARM)=0.000 E(CDIH)=3.126 E(NCS )=0.000 E(NOE )=7.771 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 450 steps ----------------------------- | E(kin)+E(total)=-1513.589 E(kin)=7505.912 temperature=501.813 | | Etotal =-9019.500 grad(E)=35.285 E(BOND)=2357.378 E(ANGL)=2085.447 | | E(DIHE)=1598.692 E(IMPR)=158.215 E(VDW )=664.193 E(ELEC)=-15945.921 | | E(HARM)=0.000 E(CDIH)=13.759 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 450 steps ----------------------- | E(kin)+E(total)=611.362 E(kin)=60.099 temperature=4.018 | | Etotal =601.419 grad(E)=0.772 E(BOND)=99.057 E(ANGL)=49.222 | | E(DIHE)=105.707 E(IMPR)=16.812 E(VDW )=79.961 E(ELEC)=463.683 | | E(HARM)=0.000 E(CDIH)=4.481 E(NCS )=0.000 E(NOE )=8.555 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 549621 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 551748 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 553626 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555346 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-2228.954 E(kin)=7403.097 temperature=494.939 | | Etotal =-9632.051 grad(E)=34.526 E(BOND)=2375.484 E(ANGL)=2079.428 | | E(DIHE)=1525.602 E(IMPR)=160.861 E(VDW )=663.154 E(ELEC)=-16494.480 | | E(HARM)=0.000 E(CDIH)=11.982 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2252.856 E(kin)=7477.160 temperature=499.891 | | Etotal =-9730.016 grad(E)=34.484 E(BOND)=2289.705 E(ANGL)=2027.712 | | E(DIHE)=1535.270 E(IMPR)=177.808 E(VDW )=731.819 E(ELEC)=-16545.401 | | E(HARM)=0.000 E(CDIH)=12.333 E(NCS )=0.000 E(NOE )=40.737 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.105 E(kin)=45.844 temperature=3.065 | | Etotal =54.041 grad(E)=0.274 E(BOND)=60.615 E(ANGL)=46.723 | | E(DIHE)=9.785 E(IMPR)=10.248 E(VDW )=47.316 E(ELEC)=71.198 | | E(HARM)=0.000 E(CDIH)=3.349 E(NCS )=0.000 E(NOE )=5.998 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 500 steps ----------------------------- | E(kin)+E(total)=-1587.516 E(kin)=7503.036 temperature=501.621 | | Etotal =-9090.552 grad(E)=35.205 E(BOND)=2350.611 E(ANGL)=2079.674 | | E(DIHE)=1592.350 E(IMPR)=160.174 E(VDW )=670.956 E(ELEC)=-16005.869 | | E(HARM)=0.000 E(CDIH)=13.616 E(NCS )=0.000 E(NOE )=47.937 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 500 steps ----------------------- | E(kin)+E(total)=621.024 E(kin)=59.458 temperature=3.975 | | Etotal =609.312 grad(E)=0.776 E(BOND)=98.034 E(ANGL)=51.950 | | E(DIHE)=102.118 E(IMPR)=17.304 E(VDW )=79.936 E(ELEC)=475.765 | | E(HARM)=0.000 E(CDIH)=4.402 E(NCS )=0.000 E(NOE )=8.673 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 557284 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559169 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560806 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562769 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-2265.734 E(kin)=7427.479 temperature=496.569 | | Etotal =-9693.213 grad(E)=34.940 E(BOND)=2353.536 E(ANGL)=2082.426 | | E(DIHE)=1533.905 E(IMPR)=147.754 E(VDW )=678.908 E(ELEC)=-16548.591 | | E(HARM)=0.000 E(CDIH)=17.347 E(NCS )=0.000 E(NOE )=41.502 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2269.471 E(kin)=7485.285 temperature=500.434 | | Etotal =-9754.755 grad(E)=34.529 E(BOND)=2282.929 E(ANGL)=2027.078 | | E(DIHE)=1527.303 E(IMPR)=157.295 E(VDW )=642.515 E(ELEC)=-16454.251 | | E(HARM)=0.000 E(CDIH)=15.634 E(NCS )=0.000 E(NOE )=46.743 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.919 E(kin)=43.799 temperature=2.928 | | Etotal =53.317 grad(E)=0.238 E(BOND)=58.509 E(ANGL)=34.994 | | E(DIHE)=4.974 E(IMPR)=4.041 E(VDW )=25.449 E(ELEC)=55.163 | | E(HARM)=0.000 E(CDIH)=5.087 E(NCS )=0.000 E(NOE )=5.496 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 550 steps ----------------------------- | E(kin)+E(total)=-1649.512 E(kin)=7501.423 temperature=501.513 | | Etotal =-9150.934 grad(E)=35.143 E(BOND)=2344.458 E(ANGL)=2074.892 | | E(DIHE)=1586.436 E(IMPR)=159.912 E(VDW )=668.370 E(ELEC)=-16046.631 | | E(HARM)=0.000 E(CDIH)=13.800 E(NCS )=0.000 E(NOE )=47.828 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 550 steps ----------------------- | E(kin)+E(total)=623.850 E(kin)=58.432 temperature=3.907 | | Etotal =611.742 grad(E)=0.768 E(BOND)=97.092 E(ANGL)=52.853 | | E(DIHE)=99.156 E(IMPR)=16.564 E(VDW )=77.037 E(ELEC)=471.876 | | E(HARM)=0.000 E(CDIH)=4.506 E(NCS )=0.000 E(NOE )=8.441 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 564284 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565978 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567090 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568441 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569974 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-2338.724 E(kin)=7588.443 temperature=507.331 | | Etotal =-9927.167 grad(E)=33.945 E(BOND)=2226.986 E(ANGL)=2027.350 | | E(DIHE)=1501.430 E(IMPR)=163.761 E(VDW )=701.715 E(ELEC)=-16600.385 | | E(HARM)=0.000 E(CDIH)=11.132 E(NCS )=0.000 E(NOE )=40.843 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2333.946 E(kin)=7489.549 temperature=500.719 | | Etotal =-9823.496 grad(E)=34.525 E(BOND)=2281.167 E(ANGL)=2041.612 | | E(DIHE)=1512.226 E(IMPR)=162.561 E(VDW )=695.255 E(ELEC)=-16581.102 | | E(HARM)=0.000 E(CDIH)=16.280 E(NCS )=0.000 E(NOE )=48.505 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.924 E(kin)=60.960 temperature=4.075 | | Etotal =64.156 grad(E)=0.370 E(BOND)=55.345 E(ANGL)=37.025 | | E(DIHE)=11.231 E(IMPR)=6.037 E(VDW )=18.995 E(ELEC)=44.092 | | E(HARM)=0.000 E(CDIH)=6.084 E(NCS )=0.000 E(NOE )=8.074 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 600 steps ----------------------------- | E(kin)+E(total)=-1706.548 E(kin)=7500.433 temperature=501.447 | | Etotal =-9206.981 grad(E)=35.092 E(BOND)=2339.183 E(ANGL)=2072.119 | | E(DIHE)=1580.252 E(IMPR)=160.133 E(VDW )=670.611 E(ELEC)=-16091.170 | | E(HARM)=0.000 E(CDIH)=14.006 E(NCS )=0.000 E(NOE )=47.884 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 600 steps ----------------------- | E(kin)+E(total)=626.627 E(kin)=58.739 temperature=3.927 | | Etotal =614.768 grad(E)=0.762 E(BOND)=95.929 E(ANGL)=52.531 | | E(DIHE)=97.179 E(IMPR)=15.971 E(VDW )=74.333 E(ELEC)=475.494 | | E(HARM)=0.000 E(CDIH)=4.708 E(NCS )=0.000 E(NOE )=8.413 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 571278 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572478 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573783 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574848 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-2383.358 E(kin)=7534.917 temperature=503.752 | | Etotal =-9918.275 grad(E)=34.537 E(BOND)=2324.685 E(ANGL)=1992.915 | | E(DIHE)=1496.208 E(IMPR)=163.608 E(VDW )=595.190 E(ELEC)=-16544.603 | | E(HARM)=0.000 E(CDIH)=12.883 E(NCS )=0.000 E(NOE )=40.840 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2380.553 E(kin)=7484.683 temperature=500.394 | | Etotal =-9865.236 grad(E)=34.507 E(BOND)=2274.624 E(ANGL)=2045.849 | | E(DIHE)=1495.586 E(IMPR)=169.215 E(VDW )=672.345 E(ELEC)=-16581.469 | | E(HARM)=0.000 E(CDIH)=12.835 E(NCS )=0.000 E(NOE )=45.778 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.434 E(kin)=46.452 temperature=3.106 | | Etotal =52.492 grad(E)=0.252 E(BOND)=53.074 E(ANGL)=45.454 | | E(DIHE)=8.324 E(IMPR)=6.556 E(VDW )=24.329 E(ELEC)=43.638 | | E(HARM)=0.000 E(CDIH)=3.413 E(NCS )=0.000 E(NOE )=4.358 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 650 steps ----------------------------- | E(kin)+E(total)=-1758.394 E(kin)=7499.222 temperature=501.366 | | Etotal =-9257.616 grad(E)=35.047 E(BOND)=2334.217 E(ANGL)=2070.098 | | E(DIHE)=1573.739 E(IMPR)=160.832 E(VDW )=670.744 E(ELEC)=-16128.885 | | E(HARM)=0.000 E(CDIH)=13.916 E(NCS )=0.000 E(NOE )=47.722 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 650 steps ----------------------- | E(kin)+E(total)=628.326 E(kin)=58.038 temperature=3.880 | | Etotal =616.317 grad(E)=0.752 E(BOND)=94.906 E(ANGL)=52.489 | | E(DIHE)=96.082 E(IMPR)=15.641 E(VDW )=71.736 E(ELEC)=475.309 | | E(HARM)=0.000 E(CDIH)=4.632 E(NCS )=0.000 E(NOE )=8.192 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 575753 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576880 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577450 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578330 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-2409.522 E(kin)=7547.893 temperature=504.620 | | Etotal =-9957.416 grad(E)=34.248 E(BOND)=2258.220 E(ANGL)=2023.587 | | E(DIHE)=1498.518 E(IMPR)=168.941 E(VDW )=540.494 E(ELEC)=-16503.159 | | E(HARM)=0.000 E(CDIH)=12.715 E(NCS )=0.000 E(NOE )=43.270 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2393.969 E(kin)=7481.254 temperature=500.164 | | Etotal =-9875.223 grad(E)=34.490 E(BOND)=2271.572 E(ANGL)=2045.833 | | E(DIHE)=1494.784 E(IMPR)=159.828 E(VDW )=542.409 E(ELEC)=-16446.021 | | E(HARM)=0.000 E(CDIH)=16.089 E(NCS )=0.000 E(NOE )=40.284 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.447 E(kin)=44.630 temperature=2.984 | | Etotal =45.761 grad(E)=0.239 E(BOND)=54.651 E(ANGL)=23.121 | | E(DIHE)=4.860 E(IMPR)=5.200 E(VDW )=37.678 E(ELEC)=72.255 | | E(HARM)=0.000 E(CDIH)=4.056 E(NCS )=0.000 E(NOE )=4.591 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 700 steps ----------------------------- | E(kin)+E(total)=-1803.792 E(kin)=7497.938 temperature=501.280 | | Etotal =-9301.731 grad(E)=35.007 E(BOND)=2329.743 E(ANGL)=2068.365 | | E(DIHE)=1568.100 E(IMPR)=160.760 E(VDW )=661.577 E(ELEC)=-16151.538 | | E(HARM)=0.000 E(CDIH)=14.071 E(NCS )=0.000 E(NOE )=47.191 | | 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 700 steps ----------------------- | E(kin)+E(total)=627.226 E(kin)=57.372 temperature=3.836 | | Etotal =614.950 grad(E)=0.742 E(BOND)=94.008 E(ANGL)=51.338 | | E(DIHE)=94.802 E(IMPR)=15.138 E(VDW )=77.281 E(ELEC)=465.645 | | E(HARM)=0.000 E(CDIH)=4.627 E(NCS )=0.000 E(NOE )=8.215 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 579297 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580073 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580896 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581396 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582057 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-2435.612 E(kin)=7533.262 temperature=503.642 | | Etotal =-9968.874 grad(E)=34.327 E(BOND)=2249.756 E(ANGL)=2022.445 | | E(DIHE)=1463.166 E(IMPR)=163.128 E(VDW )=534.550 E(ELEC)=-16464.321 | | E(HARM)=0.000 E(CDIH)=9.972 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2410.270 E(kin)=7482.464 temperature=500.245 | | Etotal =-9892.734 grad(E)=34.433 E(BOND)=2269.962 E(ANGL)=2061.167 | | E(DIHE)=1489.959 E(IMPR)=167.834 E(VDW )=541.255 E(ELEC)=-16482.061 | | E(HARM)=0.000 E(CDIH)=12.332 E(NCS )=0.000 E(NOE )=46.818 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.136 E(kin)=46.016 temperature=3.076 | | Etotal =52.367 grad(E)=0.362 E(BOND)=63.512 E(ANGL)=34.372 | | E(DIHE)=10.214 E(IMPR)=3.056 E(VDW )=35.916 E(ELEC)=62.003 | | E(HARM)=0.000 E(CDIH)=3.286 E(NCS )=0.000 E(NOE )=7.551 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 750 steps ----------------------------- | E(kin)+E(total)=-1844.224 E(kin)=7496.907 temperature=501.211 | | Etotal =-9341.131 grad(E)=34.969 E(BOND)=2325.757 E(ANGL)=2067.885 | | E(DIHE)=1562.890 E(IMPR)=161.232 E(VDW )=653.556 E(ELEC)=-16173.573 | | E(HARM)=0.000 E(CDIH)=13.956 E(NCS )=0.000 E(NOE )=47.166 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 750 steps ----------------------- | E(kin)+E(total)=624.583 E(kin)=56.817 temperature=3.799 | | Etotal =612.265 grad(E)=0.737 E(BOND)=93.486 E(ANGL)=50.417 | | E(DIHE)=93.676 E(IMPR)=14.752 E(VDW )=81.000 E(ELEC)=457.629 | | E(HARM)=0.000 E(CDIH)=4.570 E(NCS )=0.000 E(NOE )=8.173 | | 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 582883 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583435 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583925 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584496 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-2453.406 E(kin)=7572.046 temperature=506.234 | | Etotal =-10025.452 grad(E)=34.308 E(BOND)=2182.914 E(ANGL)=2004.390 | | E(DIHE)=1492.361 E(IMPR)=191.540 E(VDW )=531.534 E(ELEC)=-16473.879 | | E(HARM)=0.000 E(CDIH)=15.791 E(NCS )=0.000 E(NOE )=29.897 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2488.817 E(kin)=7482.188 temperature=500.227 | | Etotal =-9971.004 grad(E)=34.327 E(BOND)=2262.078 E(ANGL)=2016.469 | | E(DIHE)=1479.213 E(IMPR)=179.041 E(VDW )=522.281 E(ELEC)=-16486.874 | | E(HARM)=0.000 E(CDIH)=13.180 E(NCS )=0.000 E(NOE )=43.608 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.301 E(kin)=43.860 temperature=2.932 | | Etotal =49.931 grad(E)=0.135 E(BOND)=46.310 E(ANGL)=30.775 | | E(DIHE)=17.928 E(IMPR)=8.208 E(VDW )=41.684 E(ELEC)=62.171 | | E(HARM)=0.000 E(CDIH)=3.746 E(NCS )=0.000 E(NOE )=5.461 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 800 steps ----------------------------- | E(kin)+E(total)=-1884.511 E(kin)=7495.987 temperature=501.149 | | Etotal =-9380.498 grad(E)=34.929 E(BOND)=2321.777 E(ANGL)=2064.671 | | E(DIHE)=1557.660 E(IMPR)=162.345 E(VDW )=645.351 E(ELEC)=-16193.154 | | E(HARM)=0.000 E(CDIH)=13.907 E(NCS )=0.000 E(NOE )=46.944 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 800 steps ----------------------- | E(kin)+E(total)=624.616 E(kin)=56.208 temperature=3.758 | | Etotal =612.243 grad(E)=0.731 E(BOND)=92.547 E(ANGL)=50.962 | | E(DIHE)=93.044 E(IMPR)=15.060 E(VDW )=85.260 E(ELEC)=449.809 | | E(HARM)=0.000 E(CDIH)=4.527 E(NCS )=0.000 E(NOE )=8.077 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 584910 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585321 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585706 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586236 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586560 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-2553.886 E(kin)=7530.492 temperature=503.456 | | Etotal =-10084.378 grad(E)=33.951 E(BOND)=2158.218 E(ANGL)=2016.337 | | E(DIHE)=1458.088 E(IMPR)=150.281 E(VDW )=611.173 E(ELEC)=-16544.944 | | E(HARM)=0.000 E(CDIH)=9.707 E(NCS )=0.000 E(NOE )=56.763 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2495.497 E(kin)=7489.803 temperature=500.736 | | Etotal =-9985.300 grad(E)=34.309 E(BOND)=2260.401 E(ANGL)=2011.291 | | E(DIHE)=1481.228 E(IMPR)=164.485 E(VDW )=612.332 E(ELEC)=-16571.035 | | E(HARM)=0.000 E(CDIH)=17.442 E(NCS )=0.000 E(NOE )=38.556 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.858 E(kin)=36.147 temperature=2.417 | | Etotal =48.230 grad(E)=0.188 E(BOND)=56.715 E(ANGL)=21.285 | | E(DIHE)=16.552 E(IMPR)=8.431 E(VDW )=30.521 E(ELEC)=53.384 | | E(HARM)=0.000 E(CDIH)=5.964 E(NCS )=0.000 E(NOE )=7.134 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 850 steps ----------------------------- | E(kin)+E(total)=-1920.452 E(kin)=7495.623 temperature=501.125 | | Etotal =-9416.075 grad(E)=34.892 E(BOND)=2318.167 E(ANGL)=2061.531 | | E(DIHE)=1553.164 E(IMPR)=162.471 E(VDW )=643.409 E(ELEC)=-16215.382 | | E(HARM)=0.000 E(CDIH)=14.115 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 850 steps ----------------------- | E(kin)+E(total)=622.826 E(kin)=55.249 temperature=3.694 | | Etotal =610.885 grad(E)=0.725 E(BOND)=91.973 E(ANGL)=51.271 | | E(DIHE)=92.127 E(IMPR)=14.761 E(VDW )=83.407 E(ELEC)=445.533 | | E(HARM)=0.000 E(CDIH)=4.698 E(NCS )=0.000 E(NOE )=8.264 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 586829 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586900 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587224 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587227 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587446 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-2535.485 E(kin)=7535.495 temperature=503.791 | | Etotal =-10070.980 grad(E)=34.120 E(BOND)=2211.979 E(ANGL)=2000.191 | | E(DIHE)=1483.946 E(IMPR)=147.907 E(VDW )=501.710 E(ELEC)=-16478.358 | | E(HARM)=0.000 E(CDIH)=15.312 E(NCS )=0.000 E(NOE )=46.334 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2529.211 E(kin)=7477.048 temperature=499.883 | | Etotal =-10006.259 grad(E)=34.192 E(BOND)=2249.870 E(ANGL)=2046.396 | | E(DIHE)=1467.421 E(IMPR)=153.663 E(VDW )=562.034 E(ELEC)=-16545.587 | | E(HARM)=0.000 E(CDIH)=15.183 E(NCS )=0.000 E(NOE )=44.760 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.765 E(kin)=42.705 temperature=2.855 | | Etotal =48.704 grad(E)=0.230 E(BOND)=55.038 E(ANGL)=36.819 | | E(DIHE)=9.278 E(IMPR)=3.905 E(VDW )=30.987 E(ELEC)=52.715 | | E(HARM)=0.000 E(CDIH)=4.533 E(NCS )=0.000 E(NOE )=6.487 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 900 steps ----------------------------- | E(kin)+E(total)=-1954.272 E(kin)=7494.591 temperature=501.056 | | Etotal =-9448.863 grad(E)=34.853 E(BOND)=2314.373 E(ANGL)=2060.691 | | E(DIHE)=1548.401 E(IMPR)=161.981 E(VDW )=638.888 E(ELEC)=-16233.727 | | E(HARM)=0.000 E(CDIH)=14.174 E(NCS )=0.000 E(NOE )=46.356 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 900 steps ----------------------- | E(kin)+E(total)=621.175 E(kin)=54.793 temperature=3.663 | | Etotal =608.979 grad(E)=0.725 E(BOND)=91.663 E(ANGL)=50.695 | | E(DIHE)=91.687 E(IMPR)=14.516 E(VDW )=83.493 E(ELEC)=439.713 | | E(HARM)=0.000 E(CDIH)=4.696 E(NCS )=0.000 E(NOE )=8.184 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 587706 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587888 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588359 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588668 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-2563.095 E(kin)=7552.802 temperature=504.948 | | Etotal =-10115.897 grad(E)=33.564 E(BOND)=2132.567 E(ANGL)=1965.554 | | E(DIHE)=1527.359 E(IMPR)=152.084 E(VDW )=518.283 E(ELEC)=-16462.751 | | E(HARM)=0.000 E(CDIH)=11.560 E(NCS )=0.000 E(NOE )=39.447 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2565.621 E(kin)=7481.012 temperature=500.148 | | Etotal =-10046.634 grad(E)=34.119 E(BOND)=2232.793 E(ANGL)=2001.324 | | E(DIHE)=1493.789 E(IMPR)=157.470 E(VDW )=475.856 E(ELEC)=-16472.186 | | E(HARM)=0.000 E(CDIH)=14.860 E(NCS )=0.000 E(NOE )=49.460 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.726 E(kin)=35.800 temperature=2.393 | | Etotal =38.952 grad(E)=0.237 E(BOND)=56.744 E(ANGL)=29.636 | | E(DIHE)=11.249 E(IMPR)=5.617 E(VDW )=31.247 E(ELEC)=38.744 | | E(HARM)=0.000 E(CDIH)=3.554 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 | ------------------------------------------------------------------------------- --------------- averages for last 950 steps ----------------------------- | E(kin)+E(total)=-1986.448 E(kin)=7493.876 temperature=501.008 | | Etotal =-9480.324 grad(E)=34.815 E(BOND)=2310.079 E(ANGL)=2057.566 | | E(DIHE)=1545.527 E(IMPR)=161.744 E(VDW )=630.307 E(ELEC)=-16246.277 | | E(HARM)=0.000 E(CDIH)=14.210 E(NCS )=0.000 E(NOE )=46.520 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 950 steps ----------------------- | E(kin)+E(total)=619.844 E(kin)=54.046 temperature=3.613 | | Etotal =607.646 grad(E)=0.726 E(BOND)=91.984 E(ANGL)=51.543 | | E(DIHE)=90.107 E(IMPR)=14.223 E(VDW )=89.336 E(ELEC)=431.376 | | E(HARM)=0.000 E(CDIH)=4.645 E(NCS )=0.000 E(NOE )=8.196 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 588560 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588991 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589092 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588877 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-2462.082 E(kin)=7546.147 temperature=504.503 | | Etotal =-10008.229 grad(E)=34.142 E(BOND)=2183.258 E(ANGL)=2069.074 | | E(DIHE)=1513.066 E(IMPR)=150.204 E(VDW )=575.315 E(ELEC)=-16557.134 | | E(HARM)=0.000 E(CDIH)=20.324 E(NCS )=0.000 E(NOE )=37.664 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2538.082 E(kin)=7467.689 temperature=499.258 | | Etotal =-10005.771 grad(E)=34.148 E(BOND)=2245.729 E(ANGL)=2004.880 | | E(DIHE)=1517.727 E(IMPR)=156.968 E(VDW )=572.544 E(ELEC)=-16559.081 | | E(HARM)=0.000 E(CDIH)=13.107 E(NCS )=0.000 E(NOE )=42.353 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=60.544 E(kin)=51.771 temperature=3.461 | | Etotal =79.193 grad(E)=0.281 E(BOND)=54.779 E(ANGL)=34.818 | | E(DIHE)=5.120 E(IMPR)=4.005 E(VDW )=42.465 E(ELEC)=53.577 | | E(HARM)=0.000 E(CDIH)=3.928 E(NCS )=0.000 E(NOE )=5.325 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1000 steps ----------------------------- | E(kin)+E(total)=-2014.030 E(kin)=7492.567 temperature=500.921 | | Etotal =-9506.597 grad(E)=34.781 E(BOND)=2306.862 E(ANGL)=2054.932 | | E(DIHE)=1544.137 E(IMPR)=161.505 E(VDW )=627.419 E(ELEC)=-16261.918 | | E(HARM)=0.000 E(CDIH)=14.155 E(NCS )=0.000 E(NOE )=46.311 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1000 steps ----------------------- | E(kin)+E(total)=616.144 E(kin)=54.235 temperature=3.626 | | Etotal =603.490 grad(E)=0.725 E(BOND)=91.569 E(ANGL)=52.119 | | E(DIHE)=88.042 E(IMPR)=13.931 E(VDW )=88.490 E(ELEC)=426.113 | | E(HARM)=0.000 E(CDIH)=4.618 E(NCS )=0.000 E(NOE )=8.128 | | 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 588826 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588648 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588649 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588531 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588390 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-2536.839 E(kin)=7426.420 temperature=496.499 | | Etotal =-9963.259 grad(E)=34.249 E(BOND)=2228.442 E(ANGL)=2090.885 | | E(DIHE)=1485.560 E(IMPR)=174.629 E(VDW )=505.275 E(ELEC)=-16537.041 | | E(HARM)=0.000 E(CDIH)=22.301 E(NCS )=0.000 E(NOE )=66.690 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2554.784 E(kin)=7485.463 temperature=500.446 | | Etotal =-10040.248 grad(E)=34.141 E(BOND)=2245.177 E(ANGL)=2088.257 | | E(DIHE)=1489.915 E(IMPR)=159.296 E(VDW )=514.773 E(ELEC)=-16598.901 | | E(HARM)=0.000 E(CDIH)=14.685 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.610 E(kin)=49.711 temperature=3.323 | | Etotal =48.765 grad(E)=0.264 E(BOND)=56.806 E(ANGL)=41.716 | | E(DIHE)=7.915 E(IMPR)=13.366 E(VDW )=22.168 E(ELEC)=40.905 | | E(HARM)=0.000 E(CDIH)=3.744 E(NCS )=0.000 E(NOE )=10.341 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1050 steps ----------------------------- | E(kin)+E(total)=-2039.780 E(kin)=7492.229 temperature=500.898 | | Etotal =-9532.009 grad(E)=34.751 E(BOND)=2303.924 E(ANGL)=2056.519 | | E(DIHE)=1541.555 E(IMPR)=161.400 E(VDW )=622.055 E(ELEC)=-16277.964 | | E(HARM)=0.000 E(CDIH)=14.180 E(NCS )=0.000 E(NOE )=46.323 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1050 steps ----------------------- | E(kin)+E(total)=612.264 E(kin)=54.050 temperature=3.614 | | Etotal =599.905 grad(E)=0.723 E(BOND)=91.169 E(ANGL)=52.156 | | E(DIHE)=86.710 E(IMPR)=13.912 E(VDW )=89.758 E(ELEC)=422.085 | | E(HARM)=0.000 E(CDIH)=4.582 E(NCS )=0.000 E(NOE )=8.247 | | 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 588207 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587919 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587881 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587920 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-2534.183 E(kin)=7541.471 temperature=504.190 | | Etotal =-10075.654 grad(E)=34.138 E(BOND)=2198.159 E(ANGL)=2016.562 | | E(DIHE)=1479.264 E(IMPR)=153.586 E(VDW )=463.757 E(ELEC)=-16449.557 | | E(HARM)=0.000 E(CDIH)=9.977 E(NCS )=0.000 E(NOE )=52.597 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2470.117 E(kin)=7481.596 temperature=500.187 | | Etotal =-9951.714 grad(E)=34.273 E(BOND)=2253.091 E(ANGL)=2078.126 | | E(DIHE)=1491.639 E(IMPR)=161.347 E(VDW )=491.582 E(ELEC)=-16498.579 | | E(HARM)=0.000 E(CDIH)=15.222 E(NCS )=0.000 E(NOE )=55.858 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.756 E(kin)=41.894 temperature=2.801 | | Etotal =49.234 grad(E)=0.189 E(BOND)=53.387 E(ANGL)=36.609 | | E(DIHE)=5.109 E(IMPR)=8.384 E(VDW )=37.660 E(ELEC)=56.345 | | E(HARM)=0.000 E(CDIH)=5.608 E(NCS )=0.000 E(NOE )=6.594 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1100 steps ----------------------------- | E(kin)+E(total)=-2059.341 E(kin)=7491.745 temperature=500.866 | | Etotal =-9551.086 grad(E)=34.729 E(BOND)=2301.614 E(ANGL)=2057.501 | | E(DIHE)=1539.286 E(IMPR)=161.398 E(VDW )=616.125 E(ELEC)=-16287.992 | | E(HARM)=0.000 E(CDIH)=14.228 E(NCS )=0.000 E(NOE )=46.756 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1100 steps ----------------------- | E(kin)+E(total)=604.891 E(kin)=53.603 temperature=3.584 | | Etotal =592.689 grad(E)=0.715 E(BOND)=90.419 E(ANGL)=51.747 | | E(DIHE)=85.359 E(IMPR)=13.710 E(VDW )=92.159 E(ELEC)=415.107 | | E(HARM)=0.000 E(CDIH)=4.638 E(NCS )=0.000 E(NOE )=8.417 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 587704 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587438 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587439 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587029 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-2484.366 E(kin)=7468.673 temperature=499.323 | | Etotal =-9953.039 grad(E)=34.540 E(BOND)=2272.289 E(ANGL)=2070.008 | | E(DIHE)=1508.203 E(IMPR)=154.093 E(VDW )=403.420 E(ELEC)=-16427.391 | | E(HARM)=0.000 E(CDIH)=19.222 E(NCS )=0.000 E(NOE )=47.118 | | 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)=-2513.494 E(kin)=7471.540 temperature=499.515 | | Etotal =-9985.033 grad(E)=34.265 E(BOND)=2254.901 E(ANGL)=2015.047 | | E(DIHE)=1482.688 E(IMPR)=156.055 E(VDW )=413.920 E(ELEC)=-16373.299 | | E(HARM)=0.000 E(CDIH)=15.507 E(NCS )=0.000 E(NOE )=50.147 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.866 E(kin)=37.717 temperature=2.522 | | Etotal =52.426 grad(E)=0.200 E(BOND)=50.043 E(ANGL)=43.740 | | E(DIHE)=14.181 E(IMPR)=8.618 E(VDW )=19.506 E(ELEC)=45.509 | | E(HARM)=0.000 E(CDIH)=4.000 E(NCS )=0.000 E(NOE )=5.544 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1150 steps ----------------------------- | E(kin)+E(total)=-2079.086 E(kin)=7490.867 temperature=500.807 | | Etotal =-9569.953 grad(E)=34.709 E(BOND)=2299.583 E(ANGL)=2055.655 | | E(DIHE)=1536.825 E(IMPR)=161.165 E(VDW )=607.333 E(ELEC)=-16291.701 | | E(HARM)=0.000 E(CDIH)=14.283 E(NCS )=0.000 E(NOE )=46.904 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1150 steps ----------------------- | E(kin)+E(total)=598.862 E(kin)=53.171 temperature=3.555 | | Etotal =586.480 grad(E)=0.707 E(BOND)=89.553 E(ANGL)=52.149 | | E(DIHE)=84.329 E(IMPR)=13.572 E(VDW )=99.202 E(ELEC)=406.466 | | E(HARM)=0.000 E(CDIH)=4.620 E(NCS )=0.000 E(NOE )=8.341 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 586751 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586353 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586266 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586227 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-2426.072 E(kin)=7436.586 temperature=497.178 | | Etotal =-9862.658 grad(E)=34.548 E(BOND)=2318.712 E(ANGL)=2072.490 | | E(DIHE)=1475.260 E(IMPR)=158.304 E(VDW )=438.139 E(ELEC)=-16376.567 | | E(HARM)=0.000 E(CDIH)=6.988 E(NCS )=0.000 E(NOE )=44.016 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2494.201 E(kin)=7470.847 temperature=499.469 | | Etotal =-9965.048 grad(E)=34.301 E(BOND)=2248.962 E(ANGL)=2030.709 | | E(DIHE)=1469.697 E(IMPR)=163.203 E(VDW )=442.150 E(ELEC)=-16377.216 | | E(HARM)=0.000 E(CDIH)=11.771 E(NCS )=0.000 E(NOE )=45.677 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.785 E(kin)=28.923 temperature=1.934 | | Etotal =44.998 grad(E)=0.197 E(BOND)=43.561 E(ANGL)=23.771 | | E(DIHE)=16.460 E(IMPR)=3.431 E(VDW )=25.127 E(ELEC)=52.958 | | E(HARM)=0.000 E(CDIH)=3.531 E(NCS )=0.000 E(NOE )=4.145 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1200 steps ----------------------------- | E(kin)+E(total)=-2096.383 E(kin)=7490.033 temperature=500.751 | | Etotal =-9586.416 grad(E)=34.692 E(BOND)=2297.473 E(ANGL)=2054.615 | | E(DIHE)=1534.028 E(IMPR)=161.250 E(VDW )=600.450 E(ELEC)=-16295.264 | | E(HARM)=0.000 E(CDIH)=14.179 E(NCS )=0.000 E(NOE )=46.853 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1200 steps ----------------------- | E(kin)+E(total)=592.116 E(kin)=52.538 temperature=3.512 | | Etotal =579.607 grad(E)=0.698 E(BOND)=88.696 E(ANGL)=51.522 | | E(DIHE)=83.703 E(IMPR)=13.311 E(VDW )=102.698 E(ELEC)=398.421 | | E(HARM)=0.000 E(CDIH)=4.607 E(NCS )=0.000 E(NOE )=8.213 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 586013 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585919 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585449 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585053 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584876 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-2352.864 E(kin)=7402.883 temperature=494.925 | | Etotal =-9755.747 grad(E)=34.696 E(BOND)=2318.558 E(ANGL)=2116.508 | | E(DIHE)=1494.674 E(IMPR)=157.222 E(VDW )=463.215 E(ELEC)=-16350.382 | | E(HARM)=0.000 E(CDIH)=8.898 E(NCS )=0.000 E(NOE )=35.560 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2415.842 E(kin)=7468.126 temperature=499.287 | | Etotal =-9883.968 grad(E)=34.407 E(BOND)=2263.358 E(ANGL)=2060.897 | | E(DIHE)=1480.229 E(IMPR)=157.275 E(VDW )=432.801 E(ELEC)=-16336.822 | | E(HARM)=0.000 E(CDIH)=13.434 E(NCS )=0.000 E(NOE )=44.861 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.130 E(kin)=39.546 temperature=2.644 | | Etotal =48.050 grad(E)=0.155 E(BOND)=50.376 E(ANGL)=41.448 | | E(DIHE)=11.474 E(IMPR)=2.394 E(VDW )=26.653 E(ELEC)=34.474 | | E(HARM)=0.000 E(CDIH)=4.102 E(NCS )=0.000 E(NOE )=4.220 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1250 steps ----------------------------- | E(kin)+E(total)=-2109.161 E(kin)=7489.156 temperature=500.693 | | Etotal =-9598.318 grad(E)=34.681 E(BOND)=2296.109 E(ANGL)=2054.867 | | E(DIHE)=1531.876 E(IMPR)=161.091 E(VDW )=593.745 E(ELEC)=-16296.927 | | E(HARM)=0.000 E(CDIH)=14.149 E(NCS )=0.000 E(NOE )=46.773 | | 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 1250 steps ----------------------- | E(kin)+E(total)=583.531 E(kin)=52.257 temperature=3.494 | | Etotal =570.963 grad(E)=0.687 E(BOND)=87.741 E(ANGL)=51.172 | | E(DIHE)=82.719 E(IMPR)=13.074 E(VDW )=105.984 E(ELEC)=390.517 | | E(HARM)=0.000 E(CDIH)=4.590 E(NCS )=0.000 E(NOE )=8.101 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 584781 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584686 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584614 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584889 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-2271.060 E(kin)=7471.799 temperature=499.532 | | Etotal =-9742.858 grad(E)=34.830 E(BOND)=2332.642 E(ANGL)=2028.392 | | E(DIHE)=1495.183 E(IMPR)=180.543 E(VDW )=372.431 E(ELEC)=-16211.020 | | E(HARM)=0.000 E(CDIH)=8.365 E(NCS )=0.000 E(NOE )=50.606 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2314.827 E(kin)=7471.234 temperature=499.495 | | Etotal =-9786.061 grad(E)=34.580 E(BOND)=2269.748 E(ANGL)=2055.295 | | E(DIHE)=1496.339 E(IMPR)=160.194 E(VDW )=403.477 E(ELEC)=-16233.871 | | E(HARM)=0.000 E(CDIH)=14.114 E(NCS )=0.000 E(NOE )=48.643 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.906 E(kin)=35.142 temperature=2.349 | | Etotal =44.736 grad(E)=0.215 E(BOND)=46.490 E(ANGL)=33.427 | | E(DIHE)=6.289 E(IMPR)=11.167 E(VDW )=37.374 E(ELEC)=66.318 | | E(HARM)=0.000 E(CDIH)=4.600 E(NCS )=0.000 E(NOE )=4.982 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1300 steps ----------------------------- | E(kin)+E(total)=-2117.071 E(kin)=7488.467 temperature=500.647 | | Etotal =-9605.539 grad(E)=34.677 E(BOND)=2295.095 E(ANGL)=2054.883 | | E(DIHE)=1530.509 E(IMPR)=161.057 E(VDW )=586.427 E(ELEC)=-16294.502 | | E(HARM)=0.000 E(CDIH)=14.148 E(NCS )=0.000 E(NOE )=46.845 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1300 steps ----------------------- | E(kin)+E(total)=573.593 E(kin)=51.818 temperature=3.464 | | Etotal =561.107 grad(E)=0.675 E(BOND)=86.667 E(ANGL)=50.605 | | E(DIHE)=81.409 E(IMPR)=13.007 E(VDW )=110.423 E(ELEC)=383.346 | | E(HARM)=0.000 E(CDIH)=4.591 E(NCS )=0.000 E(NOE )=8.011 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 584907 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584739 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584775 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585060 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-2445.607 E(kin)=7413.563 temperature=495.639 | | Etotal =-9859.170 grad(E)=34.826 E(BOND)=2360.755 E(ANGL)=2066.314 | | E(DIHE)=1462.026 E(IMPR)=158.731 E(VDW )=452.548 E(ELEC)=-16411.324 | | E(HARM)=0.000 E(CDIH)=14.600 E(NCS )=0.000 E(NOE )=37.181 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2351.610 E(kin)=7498.892 temperature=501.344 | | Etotal =-9850.503 grad(E)=34.680 E(BOND)=2281.252 E(ANGL)=2046.887 | | E(DIHE)=1488.169 E(IMPR)=160.202 E(VDW )=366.815 E(ELEC)=-16252.589 | | E(HARM)=0.000 E(CDIH)=13.176 E(NCS )=0.000 E(NOE )=45.587 | | 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)=55.121 E(kin)=38.646 temperature=2.584 | | Etotal =64.722 grad(E)=0.116 E(BOND)=45.141 E(ANGL)=31.404 | | E(DIHE)=14.054 E(IMPR)=5.695 E(VDW )=43.672 E(ELEC)=91.816 | | E(HARM)=0.000 E(CDIH)=3.174 E(NCS )=0.000 E(NOE )=8.236 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1350 steps ----------------------------- | E(kin)+E(total)=-2125.758 E(kin)=7488.853 temperature=500.673 | | Etotal =-9614.611 grad(E)=34.677 E(BOND)=2294.582 E(ANGL)=2054.587 | | E(DIHE)=1528.941 E(IMPR)=161.025 E(VDW )=578.293 E(ELEC)=-16292.949 | | E(HARM)=0.000 E(CDIH)=14.112 E(NCS )=0.000 E(NOE )=46.798 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1350 steps ----------------------- | E(kin)+E(total)=564.710 E(kin)=51.429 temperature=3.438 | | Etotal =552.698 grad(E)=0.663 E(BOND)=85.530 E(ANGL)=50.048 | | E(DIHE)=80.332 E(IMPR)=12.812 E(VDW )=116.328 E(ELEC)=376.678 | | E(HARM)=0.000 E(CDIH)=4.550 E(NCS )=0.000 E(NOE )=8.023 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 585399 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585542 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585648 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585969 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585952 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-2292.264 E(kin)=7492.057 temperature=500.887 | | Etotal =-9784.321 grad(E)=34.802 E(BOND)=2347.936 E(ANGL)=2086.399 | | E(DIHE)=1477.969 E(IMPR)=159.523 E(VDW )=479.787 E(ELEC)=-16398.112 | | E(HARM)=0.000 E(CDIH)=8.459 E(NCS )=0.000 E(NOE )=53.717 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2343.597 E(kin)=7461.882 temperature=498.869 | | Etotal =-9805.478 grad(E)=34.694 E(BOND)=2286.872 E(ANGL)=2044.731 | | E(DIHE)=1470.165 E(IMPR)=155.590 E(VDW )=507.901 E(ELEC)=-16333.466 | | E(HARM)=0.000 E(CDIH)=12.695 E(NCS )=0.000 E(NOE )=50.033 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=57.470 E(kin)=33.886 temperature=2.265 | | Etotal =57.093 grad(E)=0.160 E(BOND)=41.886 E(ANGL)=27.883 | | E(DIHE)=7.854 E(IMPR)=4.384 E(VDW )=19.174 E(ELEC)=29.910 | | E(HARM)=0.000 E(CDIH)=3.570 E(NCS )=0.000 E(NOE )=6.824 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1400 steps ----------------------------- | E(kin)+E(total)=-2133.538 E(kin)=7487.890 temperature=500.608 | | Etotal =-9621.428 grad(E)=34.677 E(BOND)=2294.307 E(ANGL)=2054.235 | | E(DIHE)=1526.842 E(IMPR)=160.831 E(VDW )=575.779 E(ELEC)=-16294.396 | | E(HARM)=0.000 E(CDIH)=14.061 E(NCS )=0.000 E(NOE )=46.914 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1400 steps ----------------------- | E(kin)+E(total)=556.112 E(kin)=51.152 temperature=3.420 | | Etotal =544.000 grad(E)=0.651 E(BOND)=84.373 E(ANGL)=49.462 | | E(DIHE)=79.649 E(IMPR)=12.648 E(VDW )=115.034 E(ELEC)=370.010 | | E(HARM)=0.000 E(CDIH)=4.526 E(NCS )=0.000 E(NOE )=8.006 | | 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 586036 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586204 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586581 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586671 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-2345.724 E(kin)=7497.377 temperature=501.242 | | Etotal =-9843.101 grad(E)=34.801 E(BOND)=2334.605 E(ANGL)=2005.854 | | E(DIHE)=1481.995 E(IMPR)=165.335 E(VDW )=511.190 E(ELEC)=-16392.347 | | E(HARM)=0.000 E(CDIH)=7.570 E(NCS )=0.000 E(NOE )=42.697 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2346.182 E(kin)=7485.838 temperature=500.471 | | Etotal =-9832.021 grad(E)=34.713 E(BOND)=2281.132 E(ANGL)=2058.093 | | E(DIHE)=1476.410 E(IMPR)=161.502 E(VDW )=490.447 E(ELEC)=-16357.579 | | E(HARM)=0.000 E(CDIH)=12.072 E(NCS )=0.000 E(NOE )=45.902 | | 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)=22.581 E(kin)=30.267 temperature=2.024 | | Etotal =30.900 grad(E)=0.122 E(BOND)=37.134 E(ANGL)=31.957 | | E(DIHE)=7.663 E(IMPR)=6.538 E(VDW )=30.180 E(ELEC)=37.085 | | E(HARM)=0.000 E(CDIH)=3.979 E(NCS )=0.000 E(NOE )=7.307 | | 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 1450 steps ----------------------------- | E(kin)+E(total)=-2140.871 E(kin)=7487.819 temperature=500.603 | | Etotal =-9628.690 grad(E)=34.679 E(BOND)=2293.853 E(ANGL)=2054.368 | | E(DIHE)=1525.103 E(IMPR)=160.854 E(VDW )=572.836 E(ELEC)=-16296.575 | | E(HARM)=0.000 E(CDIH)=13.992 E(NCS )=0.000 E(NOE )=46.879 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1450 steps ----------------------- | E(kin)+E(total)=547.832 E(kin)=50.577 temperature=3.381 | | Etotal =535.949 grad(E)=0.640 E(BOND)=83.227 E(ANGL)=48.968 | | E(DIHE)=78.816 E(IMPR)=12.488 E(VDW )=114.238 E(ELEC)=363.823 | | E(HARM)=0.000 E(CDIH)=4.523 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 586616 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586730 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586502 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586620 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586422 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-2344.136 E(kin)=7512.559 temperature=502.257 | | Etotal =-9856.695 grad(E)=34.449 E(BOND)=2248.546 E(ANGL)=2042.768 | | E(DIHE)=1482.366 E(IMPR)=145.114 E(VDW )=491.499 E(ELEC)=-16311.212 | | E(HARM)=0.000 E(CDIH)=12.192 E(NCS )=0.000 E(NOE )=32.032 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2400.356 E(kin)=7477.492 temperature=499.913 | | Etotal =-9877.848 grad(E)=34.564 E(BOND)=2278.003 E(ANGL)=2044.275 | | E(DIHE)=1482.405 E(IMPR)=155.961 E(VDW )=495.875 E(ELEC)=-16389.859 | | E(HARM)=0.000 E(CDIH)=13.141 E(NCS )=0.000 E(NOE )=42.350 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.908 E(kin)=47.955 temperature=3.206 | | Etotal =60.825 grad(E)=0.199 E(BOND)=41.712 E(ANGL)=26.960 | | E(DIHE)=12.445 E(IMPR)=5.806 E(VDW )=40.382 E(ELEC)=62.055 | | E(HARM)=0.000 E(CDIH)=3.744 E(NCS )=0.000 E(NOE )=10.667 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1500 steps ----------------------------- | E(kin)+E(total)=-2149.520 E(kin)=7487.475 temperature=500.580 | | Etotal =-9636.995 grad(E)=34.675 E(BOND)=2293.324 E(ANGL)=2054.032 | | E(DIHE)=1523.680 E(IMPR)=160.691 E(VDW )=570.271 E(ELEC)=-16299.684 | | E(HARM)=0.000 E(CDIH)=13.964 E(NCS )=0.000 E(NOE )=46.728 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1500 steps ----------------------- | E(kin)+E(total)=540.688 E(kin)=50.526 temperature=3.378 | | Etotal =528.952 grad(E)=0.631 E(BOND)=82.231 E(ANGL)=48.429 | | E(DIHE)=77.902 E(IMPR)=12.355 E(VDW )=113.404 E(ELEC)=358.279 | | E(HARM)=0.000 E(CDIH)=4.502 E(NCS )=0.000 E(NOE )=8.130 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 586409 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586200 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586253 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586154 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586113 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-2392.889 E(kin)=7516.562 temperature=502.525 | | Etotal =-9909.451 grad(E)=34.318 E(BOND)=2205.192 E(ANGL)=2100.858 | | E(DIHE)=1465.218 E(IMPR)=153.281 E(VDW )=302.972 E(ELEC)=-16194.109 | | E(HARM)=0.000 E(CDIH)=8.357 E(NCS )=0.000 E(NOE )=48.779 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2353.010 E(kin)=7485.630 temperature=500.457 | | Etotal =-9838.640 grad(E)=34.593 E(BOND)=2268.172 E(ANGL)=2048.129 | | E(DIHE)=1480.078 E(IMPR)=151.828 E(VDW )=381.250 E(ELEC)=-16220.728 | | E(HARM)=0.000 E(CDIH)=12.129 E(NCS )=0.000 E(NOE )=40.501 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.267 E(kin)=41.952 temperature=2.805 | | Etotal =48.363 grad(E)=0.278 E(BOND)=52.723 E(ANGL)=29.760 | | E(DIHE)=7.750 E(IMPR)=6.477 E(VDW )=74.251 E(ELEC)=64.058 | | E(HARM)=0.000 E(CDIH)=3.890 E(NCS )=0.000 E(NOE )=5.110 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1550 steps ----------------------------- | E(kin)+E(total)=-2156.084 E(kin)=7487.415 temperature=500.576 | | Etotal =-9643.500 grad(E)=34.672 E(BOND)=2292.513 E(ANGL)=2053.841 | | E(DIHE)=1522.273 E(IMPR)=160.405 E(VDW )=564.173 E(ELEC)=-16297.137 | | E(HARM)=0.000 E(CDIH)=13.905 E(NCS )=0.000 E(NOE )=46.527 | | 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 1550 steps ----------------------- | E(kin)+E(total)=533.123 E(kin)=50.273 temperature=3.361 | | Etotal =521.641 grad(E)=0.623 E(BOND)=81.567 E(ANGL)=47.952 | | E(DIHE)=77.034 E(IMPR)=12.310 E(VDW )=117.213 E(ELEC)=352.916 | | E(HARM)=0.000 E(CDIH)=4.495 E(NCS )=0.000 E(NOE )=8.125 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 586083 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586112 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585934 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585850 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-2392.801 E(kin)=7485.131 temperature=500.424 | | Etotal =-9877.932 grad(E)=34.914 E(BOND)=2308.638 E(ANGL)=2048.900 | | E(DIHE)=1438.543 E(IMPR)=153.942 E(VDW )=286.777 E(ELEC)=-16167.916 | | E(HARM)=0.000 E(CDIH)=7.684 E(NCS )=0.000 E(NOE )=45.501 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2414.288 E(kin)=7478.851 temperature=500.004 | | Etotal =-9893.138 grad(E)=34.551 E(BOND)=2268.714 E(ANGL)=2073.852 | | E(DIHE)=1441.741 E(IMPR)=157.996 E(VDW )=338.524 E(ELEC)=-16234.173 | | E(HARM)=0.000 E(CDIH)=11.837 E(NCS )=0.000 E(NOE )=48.371 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.864 E(kin)=44.702 temperature=2.989 | | Etotal =47.781 grad(E)=0.189 E(BOND)=40.102 E(ANGL)=36.347 | | E(DIHE)=11.021 E(IMPR)=6.515 E(VDW )=24.182 E(ELEC)=28.073 | | E(HARM)=0.000 E(CDIH)=3.971 E(NCS )=0.000 E(NOE )=5.214 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1600 steps ----------------------------- | E(kin)+E(total)=-2164.153 E(kin)=7487.148 temperature=500.559 | | Etotal =-9651.301 grad(E)=34.668 E(BOND)=2291.769 E(ANGL)=2054.467 | | E(DIHE)=1519.756 E(IMPR)=160.330 E(VDW )=557.122 E(ELEC)=-16295.170 | | E(HARM)=0.000 E(CDIH)=13.840 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1600 steps ----------------------- | E(kin)+E(total)=526.668 E(kin)=50.130 temperature=3.351 | | Etotal =515.329 grad(E)=0.614 E(BOND)=80.701 E(ANGL)=47.759 | | E(DIHE)=77.129 E(IMPR)=12.178 E(VDW )=121.940 E(ELEC)=347.566 | | E(HARM)=0.000 E(CDIH)=4.494 E(NCS )=0.000 E(NOE )=8.056 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 586059 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586581 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586780 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586869 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-2342.477 E(kin)=7487.386 temperature=500.574 | | Etotal =-9829.863 grad(E)=34.531 E(BOND)=2185.554 E(ANGL)=2104.406 | | E(DIHE)=1449.095 E(IMPR)=144.346 E(VDW )=464.655 E(ELEC)=-16230.380 | | E(HARM)=0.000 E(CDIH)=16.339 E(NCS )=0.000 E(NOE )=36.122 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2363.613 E(kin)=7471.561 temperature=499.516 | | Etotal =-9835.174 grad(E)=34.612 E(BOND)=2275.041 E(ANGL)=2036.054 | | E(DIHE)=1446.972 E(IMPR)=149.057 E(VDW )=437.682 E(ELEC)=-16236.105 | | E(HARM)=0.000 E(CDIH)=12.807 E(NCS )=0.000 E(NOE )=43.318 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.042 E(kin)=50.106 temperature=3.350 | | Etotal =56.954 grad(E)=0.228 E(BOND)=58.276 E(ANGL)=29.837 | | E(DIHE)=6.333 E(IMPR)=4.103 E(VDW )=91.793 E(ELEC)=70.026 | | E(HARM)=0.000 E(CDIH)=4.683 E(NCS )=0.000 E(NOE )=4.749 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1650 steps ----------------------------- | E(kin)+E(total)=-2170.197 E(kin)=7486.675 temperature=500.527 | | Etotal =-9656.873 grad(E)=34.667 E(BOND)=2291.262 E(ANGL)=2053.909 | | E(DIHE)=1517.551 E(IMPR)=159.988 E(VDW )=553.503 E(ELEC)=-16293.380 | | E(HARM)=0.000 E(CDIH)=13.809 E(NCS )=0.000 E(NOE )=46.486 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1650 steps ----------------------- | E(kin)+E(total)=519.789 E(kin)=50.201 temperature=3.356 | | Etotal =508.536 grad(E)=0.606 E(BOND)=80.165 E(ANGL)=47.421 | | E(DIHE)=76.978 E(IMPR)=12.167 E(VDW )=122.854 E(ELEC)=342.626 | | E(HARM)=0.000 E(CDIH)=4.503 E(NCS )=0.000 E(NOE )=7.996 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 587009 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587246 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587179 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587291 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587458 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-2373.362 E(kin)=7516.382 temperature=502.513 | | Etotal =-9889.744 grad(E)=34.698 E(BOND)=2214.962 E(ANGL)=2090.904 | | E(DIHE)=1443.414 E(IMPR)=144.404 E(VDW )=379.355 E(ELEC)=-16210.148 | | E(HARM)=0.000 E(CDIH)=9.110 E(NCS )=0.000 E(NOE )=38.255 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2343.611 E(kin)=7483.743 temperature=500.331 | | Etotal =-9827.353 grad(E)=34.701 E(BOND)=2284.522 E(ANGL)=2010.427 | | E(DIHE)=1458.164 E(IMPR)=144.900 E(VDW )=459.092 E(ELEC)=-16236.190 | | E(HARM)=0.000 E(CDIH)=11.882 E(NCS )=0.000 E(NOE )=39.850 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.966 E(kin)=58.376 temperature=3.903 | | Etotal =65.379 grad(E)=0.403 E(BOND)=50.392 E(ANGL)=37.201 | | E(DIHE)=8.861 E(IMPR)=6.942 E(VDW )=41.364 E(ELEC)=35.786 | | E(HARM)=0.000 E(CDIH)=3.532 E(NCS )=0.000 E(NOE )=3.105 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1700 steps ----------------------------- | E(kin)+E(total)=-2175.298 E(kin)=7486.589 temperature=500.521 | | Etotal =-9661.887 grad(E)=34.668 E(BOND)=2291.064 E(ANGL)=2052.630 | | E(DIHE)=1515.804 E(IMPR)=159.544 E(VDW )=550.726 E(ELEC)=-16291.698 | | E(HARM)=0.000 E(CDIH)=13.752 E(NCS )=0.000 E(NOE )=46.290 | | 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 1700 steps ----------------------- | E(kin)+E(total)=512.953 E(kin)=50.462 temperature=3.374 | | Etotal =501.954 grad(E)=0.601 E(BOND)=79.457 E(ANGL)=47.721 | | E(DIHE)=76.513 E(IMPR)=12.313 E(VDW )=122.287 E(ELEC)=337.744 | | E(HARM)=0.000 E(CDIH)=4.490 E(NCS )=0.000 E(NOE )=7.974 | | 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 587575 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587267 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587167 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587250 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-2363.513 E(kin)=7438.943 temperature=497.336 | | Etotal =-9802.456 grad(E)=34.843 E(BOND)=2216.189 E(ANGL)=2031.216 | | E(DIHE)=1434.781 E(IMPR)=166.484 E(VDW )=354.041 E(ELEC)=-16062.701 | | E(HARM)=0.000 E(CDIH)=9.975 E(NCS )=0.000 E(NOE )=47.558 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2429.983 E(kin)=7477.116 temperature=499.888 | | Etotal =-9907.100 grad(E)=34.583 E(BOND)=2264.868 E(ANGL)=2043.478 | | E(DIHE)=1439.610 E(IMPR)=158.047 E(VDW )=389.225 E(ELEC)=-16260.165 | | E(HARM)=0.000 E(CDIH)=12.825 E(NCS )=0.000 E(NOE )=45.012 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.353 E(kin)=57.820 temperature=3.866 | | Etotal =66.576 grad(E)=0.304 E(BOND)=58.509 E(ANGL)=36.543 | | E(DIHE)=10.228 E(IMPR)=8.886 E(VDW )=25.758 E(ELEC)=78.049 | | E(HARM)=0.000 E(CDIH)=4.494 E(NCS )=0.000 E(NOE )=4.107 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1750 steps ----------------------------- | E(kin)+E(total)=-2182.575 E(kin)=7486.319 temperature=500.503 | | Etotal =-9668.893 grad(E)=34.665 E(BOND)=2290.316 E(ANGL)=2052.368 | | E(DIHE)=1513.627 E(IMPR)=159.502 E(VDW )=546.111 E(ELEC)=-16290.797 | | E(HARM)=0.000 E(CDIH)=13.726 E(NCS )=0.000 E(NOE )=46.254 | | 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 1750 steps ----------------------- | E(kin)+E(total)=507.384 E(kin)=50.712 temperature=3.390 | | Etotal =496.543 grad(E)=0.595 E(BOND)=79.056 E(ANGL)=47.463 | | E(DIHE)=76.493 E(IMPR)=12.231 E(VDW )=123.571 E(ELEC)=333.187 | | E(HARM)=0.000 E(CDIH)=4.492 E(NCS )=0.000 E(NOE )=7.893 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 587037 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586998 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586960 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587184 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587304 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-2404.589 E(kin)=7451.461 temperature=498.173 | | Etotal =-9856.050 grad(E)=34.541 E(BOND)=2268.138 E(ANGL)=1991.217 | | E(DIHE)=1422.319 E(IMPR)=162.268 E(VDW )=537.130 E(ELEC)=-16290.292 | | E(HARM)=0.000 E(CDIH)=13.955 E(NCS )=0.000 E(NOE )=39.216 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2363.503 E(kin)=7483.452 temperature=500.311 | | Etotal =-9846.955 grad(E)=34.600 E(BOND)=2275.131 E(ANGL)=2021.528 | | E(DIHE)=1443.729 E(IMPR)=164.074 E(VDW )=399.122 E(ELEC)=-16206.479 | | E(HARM)=0.000 E(CDIH)=12.660 E(NCS )=0.000 E(NOE )=43.279 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.117 E(kin)=59.103 temperature=3.951 | | Etotal =71.120 grad(E)=0.334 E(BOND)=47.943 E(ANGL)=30.445 | | E(DIHE)=8.191 E(IMPR)=5.490 E(VDW )=67.006 E(ELEC)=81.369 | | E(HARM)=0.000 E(CDIH)=2.651 E(NCS )=0.000 E(NOE )=5.698 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1800 steps ----------------------------- | E(kin)+E(total)=-2187.600 E(kin)=7486.239 temperature=500.498 | | Etotal =-9673.839 grad(E)=34.663 E(BOND)=2289.894 E(ANGL)=2051.512 | | E(DIHE)=1511.686 E(IMPR)=159.629 E(VDW )=542.028 E(ELEC)=-16288.455 | | E(HARM)=0.000 E(CDIH)=13.696 E(NCS )=0.000 E(NOE )=46.171 | | 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 1800 steps ----------------------- | E(kin)+E(total)=501.222 E(kin)=50.966 temperature=3.407 | | Etotal =490.614 grad(E)=0.590 E(BOND)=78.399 E(ANGL)=47.345 | | E(DIHE)=76.305 E(IMPR)=12.118 E(VDW )=124.715 E(ELEC)=329.098 | | E(HARM)=0.000 E(CDIH)=4.455 E(NCS )=0.000 E(NOE )=7.856 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 587223 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587364 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587329 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587206 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-2372.841 E(kin)=7455.241 temperature=498.425 | | Etotal =-9828.082 grad(E)=34.634 E(BOND)=2298.866 E(ANGL)=2015.022 | | E(DIHE)=1452.196 E(IMPR)=164.659 E(VDW )=458.484 E(ELEC)=-16277.191 | | E(HARM)=0.000 E(CDIH)=9.290 E(NCS )=0.000 E(NOE )=50.592 | | 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)=-2379.972 E(kin)=7475.735 temperature=499.796 | | Etotal =-9855.707 grad(E)=34.581 E(BOND)=2278.254 E(ANGL)=2040.255 | | E(DIHE)=1444.101 E(IMPR)=156.690 E(VDW )=463.569 E(ELEC)=-16290.611 | | E(HARM)=0.000 E(CDIH)=10.807 E(NCS )=0.000 E(NOE )=41.227 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.329 E(kin)=45.349 temperature=3.032 | | Etotal =49.851 grad(E)=0.212 E(BOND)=43.647 E(ANGL)=28.804 | | E(DIHE)=10.613 E(IMPR)=5.454 E(VDW )=24.791 E(ELEC)=44.954 | | E(HARM)=0.000 E(CDIH)=3.593 E(NCS )=0.000 E(NOE )=5.257 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1850 steps ----------------------------- | E(kin)+E(total)=-2192.800 E(kin)=7485.955 temperature=500.479 | | Etotal =-9678.755 grad(E)=34.661 E(BOND)=2289.579 E(ANGL)=2051.207 | | E(DIHE)=1509.859 E(IMPR)=159.549 E(VDW )=539.908 E(ELEC)=-16288.513 | | E(HARM)=0.000 E(CDIH)=13.618 E(NCS )=0.000 E(NOE )=46.038 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1850 steps ----------------------- | E(kin)+E(total)=495.407 E(kin)=50.851 temperature=3.400 | | Etotal =484.906 grad(E)=0.583 E(BOND)=77.687 E(ANGL)=46.976 | | E(DIHE)=76.080 E(IMPR)=11.996 E(VDW )=123.741 E(ELEC)=324.705 | | E(HARM)=0.000 E(CDIH)=4.458 E(NCS )=0.000 E(NOE )=7.838 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 586998 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586925 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586852 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586820 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586487 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-2500.945 E(kin)=7431.831 temperature=496.860 | | Etotal =-9932.776 grad(E)=34.889 E(BOND)=2309.128 E(ANGL)=2015.998 | | E(DIHE)=1468.993 E(IMPR)=158.596 E(VDW )=407.688 E(ELEC)=-16346.819 | | E(HARM)=0.000 E(CDIH)=14.358 E(NCS )=0.000 E(NOE )=39.282 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2456.342 E(kin)=7495.135 temperature=501.093 | | Etotal =-9951.477 grad(E)=34.423 E(BOND)=2267.146 E(ANGL)=2007.841 | | E(DIHE)=1458.239 E(IMPR)=164.309 E(VDW )=447.751 E(ELEC)=-16353.760 | | E(HARM)=0.000 E(CDIH)=11.733 E(NCS )=0.000 E(NOE )=45.266 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=50.864 E(kin)=47.552 temperature=3.179 | | Etotal =63.130 grad(E)=0.350 E(BOND)=38.623 E(ANGL)=34.114 | | E(DIHE)=8.034 E(IMPR)=5.097 E(VDW )=39.872 E(ELEC)=34.698 | | E(HARM)=0.000 E(CDIH)=3.374 E(NCS )=0.000 E(NOE )=10.425 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1900 steps ----------------------------- | E(kin)+E(total)=-2199.735 E(kin)=7486.197 temperature=500.495 | | Etotal =-9685.932 grad(E)=34.655 E(BOND)=2288.989 E(ANGL)=2050.066 | | E(DIHE)=1508.501 E(IMPR)=159.674 E(VDW )=537.483 E(ELEC)=-16290.230 | | E(HARM)=0.000 E(CDIH)=13.569 E(NCS )=0.000 E(NOE )=46.017 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1900 steps ----------------------- | E(kin)+E(total)=490.732 E(kin)=50.788 temperature=3.395 | | Etotal =480.580 grad(E)=0.579 E(BOND)=76.997 E(ANGL)=47.196 | | E(DIHE)=75.537 E(IMPR)=11.890 E(VDW )=123.160 E(ELEC)=320.623 | | E(HARM)=0.000 E(CDIH)=4.444 E(NCS )=0.000 E(NOE )=7.918 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 586571 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586518 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586532 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586493 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-2375.003 E(kin)=7549.158 temperature=504.704 | | Etotal =-9924.161 grad(E)=34.374 E(BOND)=2272.301 E(ANGL)=2003.001 | | E(DIHE)=1477.332 E(IMPR)=158.577 E(VDW )=382.470 E(ELEC)=-16262.412 | | E(HARM)=0.000 E(CDIH)=8.913 E(NCS )=0.000 E(NOE )=35.656 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2445.994 E(kin)=7463.870 temperature=499.002 | | Etotal =-9909.864 grad(E)=34.505 E(BOND)=2273.914 E(ANGL)=2017.643 | | E(DIHE)=1478.813 E(IMPR)=160.152 E(VDW )=390.884 E(ELEC)=-16283.219 | | E(HARM)=0.000 E(CDIH)=12.137 E(NCS )=0.000 E(NOE )=39.813 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.392 E(kin)=41.327 temperature=2.763 | | Etotal =53.855 grad(E)=0.240 E(BOND)=32.392 E(ANGL)=33.181 | | E(DIHE)=9.965 E(IMPR)=5.467 E(VDW )=21.862 E(ELEC)=42.783 | | E(HARM)=0.000 E(CDIH)=4.128 E(NCS )=0.000 E(NOE )=3.795 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1950 steps ----------------------------- | E(kin)+E(total)=-2206.049 E(kin)=7485.624 temperature=500.457 | | Etotal =-9691.673 grad(E)=34.651 E(BOND)=2288.602 E(ANGL)=2049.235 | | E(DIHE)=1507.739 E(IMPR)=159.687 E(VDW )=533.724 E(ELEC)=-16290.050 | | E(HARM)=0.000 E(CDIH)=13.532 E(NCS )=0.000 E(NOE )=45.858 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1950 steps ----------------------- | E(kin)+E(total)=485.998 E(kin)=50.691 temperature=3.389 | | Etotal =475.775 grad(E)=0.573 E(BOND)=76.218 E(ANGL)=47.169 | | E(DIHE)=74.727 E(IMPR)=11.770 E(VDW )=123.809 E(ELEC)=316.562 | | E(HARM)=0.000 E(CDIH)=4.442 E(NCS )=0.000 E(NOE )=7.900 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 586228 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585932 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585932 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585974 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585847 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-2504.702 E(kin)=7549.187 temperature=504.706 | | Etotal =-10053.890 grad(E)=34.334 E(BOND)=2213.210 E(ANGL)=2034.113 | | E(DIHE)=1449.706 E(IMPR)=160.716 E(VDW )=383.496 E(ELEC)=-16343.606 | | E(HARM)=0.000 E(CDIH)=11.197 E(NCS )=0.000 E(NOE )=37.279 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2450.173 E(kin)=7495.371 temperature=501.108 | | Etotal =-9945.544 grad(E)=34.546 E(BOND)=2268.955 E(ANGL)=1997.070 | | E(DIHE)=1460.937 E(IMPR)=162.372 E(VDW )=388.968 E(ELEC)=-16277.760 | | E(HARM)=0.000 E(CDIH)=10.948 E(NCS )=0.000 E(NOE )=42.966 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.413 E(kin)=44.456 temperature=2.972 | | Etotal =51.541 grad(E)=0.226 E(BOND)=35.832 E(ANGL)=27.891 | | E(DIHE)=11.152 E(IMPR)=5.306 E(VDW )=31.508 E(ELEC)=21.577 | | E(HARM)=0.000 E(CDIH)=3.119 E(NCS )=0.000 E(NOE )=4.432 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 2000 steps ----------------------------- | E(kin)+E(total)=-2212.152 E(kin)=7485.868 temperature=500.473 | | Etotal =-9698.020 grad(E)=34.649 E(BOND)=2288.111 E(ANGL)=2047.931 | | E(DIHE)=1506.569 E(IMPR)=159.754 E(VDW )=530.105 E(ELEC)=-16289.743 | | E(HARM)=0.000 E(CDIH)=13.467 E(NCS )=0.000 E(NOE )=45.786 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2000 steps ----------------------- | E(kin)+E(total)=481.426 E(kin)=50.567 temperature=3.381 | | Etotal =471.530 grad(E)=0.568 E(BOND)=75.534 E(ANGL)=47.487 | | E(DIHE)=74.169 E(IMPR)=11.660 E(VDW )=124.423 E(ELEC)=312.605 | | E(HARM)=0.000 E(CDIH)=4.432 E(NCS )=0.000 E(NOE )=7.845 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 24.24487 12.44091 -7.73571 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: 5018 atoms have been selected out of 5018 SELRPN: 5018 atoms have been selected out of 5018 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 5018 SELRPN: 0 atoms have been selected out of 5018 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 5018 SELRPN: 779 atoms have been selected out of 5018 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 5018 SELRPN: 779 atoms have been selected out of 5018 SELRPN: 779 atoms have been selected out of 5018 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5018 atoms have been selected out of 5018 SELRPN: 5018 atoms have been selected out of 5018 SELRPN: 5018 atoms have been selected out of 5018 SELRPN: 5018 atoms have been selected out of 5018 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 5018 SELRPN: 11 atoms have been selected out of 5018 SELRPN: 11 atoms have been selected out of 5018 SELRPN: 11 atoms have been selected out of 5018 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 5018 SELRPN: 9 atoms have been selected out of 5018 SELRPN: 9 atoms have been selected out of 5018 SELRPN: 9 atoms have been selected out of 5018 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 5018 SELRPN: 6 atoms have been selected out of 5018 SELRPN: 6 atoms have been selected out of 5018 SELRPN: 6 atoms have been selected out of 5018 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 5018 SELRPN: 6 atoms have been selected out of 5018 SELRPN: 6 atoms have been selected out of 5018 SELRPN: 6 atoms have been selected out of 5018 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 5018 SELRPN: 101 atoms have been selected out of 5018 SELRPN: 101 atoms have been selected out of 5018 SELRPN: 96 atoms have been selected out of 5018 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 5018 SELRPN: 101 atoms have been selected out of 5018 SELRPN: 101 atoms have been selected out of 5018 SELRPN: 101 atoms have been selected out of 5018 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 5018 SELRPN: 101 atoms have been selected out of 5018 SELRPN: 101 atoms have been selected out of 5018 SELRPN: 101 atoms have been selected out of 5018 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 5018 SELRPN: 101 atoms have been selected out of 5018 SELRPN: 101 atoms have been selected out of 5018 SELRPN: 101 atoms have been selected out of 5018 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 5018 SELRPN: 101 atoms have been selected out of 5018 SELRPN: 101 atoms have been selected out of 5018 SELRPN: 101 atoms have been selected out of 5018 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5018 atoms have been selected out of 5018 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5018 atoms have been selected out of 5018 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5018 atoms have been selected out of 5018 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= 15054 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 24.24487 12.44091 -7.73571 velocity [A/ps] : -0.01082 -0.00488 0.00184 ang. mom. [amu A/ps] : 171424.15219 32934.79281-320147.48046 kin. ener. [Kcal/mol] : 0.04326 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 24.24487 12.44091 -7.73571 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 12427 exclusions, 4145 interactions(1-4) and 8282 GB exclusions NBONDS: found 585741 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)=-1302.820 E(kin)=7702.855 temperature=514.980 | | Etotal =-9005.674 grad(E)=33.896 E(BOND)=2175.645 E(ANGL)=2089.136 | | E(DIHE)=2416.177 E(IMPR)=225.002 E(VDW )=383.496 E(ELEC)=-16343.606 | | E(HARM)=0.000 E(CDIH)=11.197 E(NCS )=0.000 E(NOE )=37.279 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 586292 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586662 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586807 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586925 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1489.882 E(kin)=7488.728 temperature=500.664 | | Etotal =-8978.610 grad(E)=34.572 E(BOND)=2256.363 E(ANGL)=2004.146 | | E(DIHE)=2324.745 E(IMPR)=193.428 E(VDW )=350.656 E(ELEC)=-16159.359 | | E(HARM)=0.000 E(CDIH)=13.913 E(NCS )=0.000 E(NOE )=37.498 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1420.676 E(kin)=7499.461 temperature=501.382 | | Etotal =-8920.137 grad(E)=35.069 E(BOND)=2319.888 E(ANGL)=2045.210 | | E(DIHE)=2341.073 E(IMPR)=205.572 E(VDW )=412.554 E(ELEC)=-16297.830 | | E(HARM)=0.000 E(CDIH)=11.258 E(NCS )=0.000 E(NOE )=42.139 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=91.650 E(kin)=75.674 temperature=5.059 | | Etotal =111.072 grad(E)=0.489 E(BOND)=56.739 E(ANGL)=48.359 | | E(DIHE)=24.042 E(IMPR)=11.529 E(VDW )=29.529 E(ELEC)=48.771 | | E(HARM)=0.000 E(CDIH)=3.693 E(NCS )=0.000 E(NOE )=2.879 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 587000 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587242 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587729 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587805 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1524.438 E(kin)=7545.663 temperature=504.471 | | Etotal =-9070.101 grad(E)=34.558 E(BOND)=2245.983 E(ANGL)=2071.433 | | E(DIHE)=2317.178 E(IMPR)=197.280 E(VDW )=424.933 E(ELEC)=-16373.306 | | E(HARM)=0.000 E(CDIH)=10.211 E(NCS )=0.000 E(NOE )=36.187 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-1470.885 E(kin)=7484.923 temperature=500.410 | | Etotal =-8955.808 grad(E)=34.983 E(BOND)=2304.451 E(ANGL)=2049.131 | | E(DIHE)=2326.785 E(IMPR)=201.130 E(VDW )=409.545 E(ELEC)=-16296.424 | | E(HARM)=0.000 E(CDIH)=10.417 E(NCS )=0.000 E(NOE )=39.157 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.700 E(kin)=46.086 temperature=3.081 | | Etotal =49.502 grad(E)=0.266 E(BOND)=59.261 E(ANGL)=38.515 | | E(DIHE)=10.802 E(IMPR)=6.840 E(VDW )=38.550 E(ELEC)=67.738 | | E(HARM)=0.000 E(CDIH)=2.927 E(NCS )=0.000 E(NOE )=6.977 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1445.781 E(kin)=7492.192 temperature=500.896 | | Etotal =-8937.973 grad(E)=35.026 E(BOND)=2312.170 E(ANGL)=2047.170 | | E(DIHE)=2333.929 E(IMPR)=203.351 E(VDW )=411.050 E(ELEC)=-16297.127 | | E(HARM)=0.000 E(CDIH)=10.837 E(NCS )=0.000 E(NOE )=40.648 | | 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 100 steps ----------------------- | E(kin)+E(total)=70.077 E(kin)=63.072 temperature=4.217 | | Etotal =87.817 grad(E)=0.396 E(BOND)=58.524 E(ANGL)=43.759 | | E(DIHE)=19.960 E(IMPR)=9.735 E(VDW )=34.370 E(ELEC)=59.026 | | E(HARM)=0.000 E(CDIH)=3.359 E(NCS )=0.000 E(NOE )=5.541 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 587671 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587856 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587858 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588032 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587941 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1520.284 E(kin)=7429.704 temperature=496.718 | | Etotal =-8949.988 grad(E)=35.247 E(BOND)=2319.186 E(ANGL)=2027.569 | | E(DIHE)=2334.398 E(IMPR)=198.734 E(VDW )=353.066 E(ELEC)=-16244.504 | | E(HARM)=0.000 E(CDIH)=12.118 E(NCS )=0.000 E(NOE )=49.444 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1581.011 E(kin)=7476.958 temperature=499.877 | | Etotal =-9057.968 grad(E)=34.932 E(BOND)=2301.809 E(ANGL)=2008.382 | | E(DIHE)=2316.392 E(IMPR)=197.069 E(VDW )=457.831 E(ELEC)=-16390.771 | | E(HARM)=0.000 E(CDIH)=10.774 E(NCS )=0.000 E(NOE )=40.546 | | 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)=42.478 E(kin)=55.321 temperature=3.699 | | Etotal =68.476 grad(E)=0.328 E(BOND)=38.321 E(ANGL)=48.642 | | E(DIHE)=11.046 E(IMPR)=5.655 E(VDW )=34.730 E(ELEC)=65.137 | | E(HARM)=0.000 E(CDIH)=4.976 E(NCS )=0.000 E(NOE )=6.438 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-1490.857 E(kin)=7487.114 temperature=500.556 | | Etotal =-8977.971 grad(E)=34.994 E(BOND)=2308.716 E(ANGL)=2034.241 | | E(DIHE)=2328.083 E(IMPR)=201.257 E(VDW )=426.643 E(ELEC)=-16328.342 | | E(HARM)=0.000 E(CDIH)=10.816 E(NCS )=0.000 E(NOE )=40.614 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=89.102 E(kin)=61.023 temperature=4.080 | | Etotal =99.519 grad(E)=0.377 E(BOND)=52.885 E(ANGL)=48.985 | | E(DIHE)=19.355 E(IMPR)=9.089 E(VDW )=40.938 E(ELEC)=75.403 | | E(HARM)=0.000 E(CDIH)=3.972 E(NCS )=0.000 E(NOE )=5.856 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 587888 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588051 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588266 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588367 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1613.087 E(kin)=7496.597 temperature=501.190 | | Etotal =-9109.683 grad(E)=34.933 E(BOND)=2280.673 E(ANGL)=2018.266 | | E(DIHE)=2303.427 E(IMPR)=182.586 E(VDW )=352.847 E(ELEC)=-16294.844 | | E(HARM)=0.000 E(CDIH)=11.336 E(NCS )=0.000 E(NOE )=36.027 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-1557.953 E(kin)=7492.295 temperature=500.903 | | Etotal =-9050.248 grad(E)=34.910 E(BOND)=2294.085 E(ANGL)=2001.933 | | E(DIHE)=2310.737 E(IMPR)=183.804 E(VDW )=385.453 E(ELEC)=-16275.974 | | E(HARM)=0.000 E(CDIH)=11.446 E(NCS )=0.000 E(NOE )=38.269 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.828 E(kin)=38.148 temperature=2.550 | | Etotal =45.237 grad(E)=0.253 E(BOND)=50.088 E(ANGL)=41.574 | | E(DIHE)=7.245 E(IMPR)=4.474 E(VDW )=32.126 E(ELEC)=35.285 | | E(HARM)=0.000 E(CDIH)=3.000 E(NCS )=0.000 E(NOE )=2.645 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1507.631 E(kin)=7488.409 temperature=500.643 | | Etotal =-8996.040 grad(E)=34.973 E(BOND)=2305.059 E(ANGL)=2026.164 | | E(DIHE)=2323.747 E(IMPR)=196.893 E(VDW )=416.346 E(ELEC)=-16315.250 | | E(HARM)=0.000 E(CDIH)=10.974 E(NCS )=0.000 E(NOE )=40.028 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=83.239 E(kin)=56.229 temperature=3.759 | | Etotal =94.441 grad(E)=0.352 E(BOND)=52.583 E(ANGL)=49.270 | | E(DIHE)=18.722 E(IMPR)=11.139 E(VDW )=42.814 E(ELEC)=71.342 | | E(HARM)=0.000 E(CDIH)=3.762 E(NCS )=0.000 E(NOE )=5.338 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 24.24487 12.44091 -7.73571 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 5018 SELRPN: 779 atoms have been selected out of 5018 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 5018 SELRPN: 779 atoms have been selected out of 5018 SELRPN: 779 atoms have been selected out of 5018 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5018 atoms have been selected out of 5018 SELRPN: 5018 atoms have been selected out of 5018 SELRPN: 5018 atoms have been selected out of 5018 SELRPN: 5018 atoms have been selected out of 5018 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 5018 SELRPN: 11 atoms have been selected out of 5018 SELRPN: 11 atoms have been selected out of 5018 SELRPN: 11 atoms have been selected out of 5018 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 5018 SELRPN: 9 atoms have been selected out of 5018 SELRPN: 9 atoms have been selected out of 5018 SELRPN: 9 atoms have been selected out of 5018 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 5018 SELRPN: 6 atoms have been selected out of 5018 SELRPN: 6 atoms have been selected out of 5018 SELRPN: 6 atoms have been selected out of 5018 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 5018 SELRPN: 6 atoms have been selected out of 5018 SELRPN: 6 atoms have been selected out of 5018 SELRPN: 6 atoms have been selected out of 5018 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 5018 SELRPN: 101 atoms have been selected out of 5018 SELRPN: 101 atoms have been selected out of 5018 SELRPN: 96 atoms have been selected out of 5018 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 5018 SELRPN: 101 atoms have been selected out of 5018 SELRPN: 101 atoms have been selected out of 5018 SELRPN: 101 atoms have been selected out of 5018 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 5018 SELRPN: 101 atoms have been selected out of 5018 SELRPN: 101 atoms have been selected out of 5018 SELRPN: 101 atoms have been selected out of 5018 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 5018 SELRPN: 101 atoms have been selected out of 5018 SELRPN: 101 atoms have been selected out of 5018 SELRPN: 101 atoms have been selected out of 5018 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 5018 SELRPN: 101 atoms have been selected out of 5018 SELRPN: 101 atoms have been selected out of 5018 SELRPN: 101 atoms have been selected out of 5018 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5018 atoms have been selected out of 5018 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5018 atoms have been selected out of 5018 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5018 atoms have been selected out of 5018 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= 15054 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 24.24487 12.44091 -7.73571 velocity [A/ps] : 0.06385 -0.05066 -0.02258 ang. mom. [amu A/ps] : 70401.91916 389435.30399 142780.92285 kin. ener. [Kcal/mol] : 2.14478 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 24.24487 12.44091 -7.73571 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)=-2055.000 E(kin)=6966.699 temperature=465.764 | | Etotal =-9021.699 grad(E)=34.532 E(BOND)=2244.534 E(ANGL)=2069.354 | | E(DIHE)=2303.427 E(IMPR)=255.621 E(VDW )=352.847 E(ELEC)=-16294.844 | | E(HARM)=0.000 E(CDIH)=11.336 E(NCS )=0.000 E(NOE )=36.027 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 588565 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588448 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588612 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588697 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2063.330 E(kin)=7160.878 temperature=478.746 | | Etotal =-9224.207 grad(E)=34.614 E(BOND)=2268.067 E(ANGL)=1953.923 | | E(DIHE)=2304.980 E(IMPR)=211.315 E(VDW )=336.946 E(ELEC)=-16347.962 | | E(HARM)=0.000 E(CDIH)=11.589 E(NCS )=0.000 E(NOE )=36.934 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2056.445 E(kin)=7110.939 temperature=475.407 | | Etotal =-9167.383 grad(E)=34.631 E(BOND)=2285.223 E(ANGL)=1971.079 | | E(DIHE)=2302.549 E(IMPR)=220.505 E(VDW )=356.368 E(ELEC)=-16358.625 | | E(HARM)=0.000 E(CDIH)=10.562 E(NCS )=0.000 E(NOE )=44.956 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.174 E(kin)=54.998 temperature=3.677 | | Etotal =62.853 grad(E)=0.202 E(BOND)=48.615 E(ANGL)=39.118 | | E(DIHE)=7.341 E(IMPR)=8.231 E(VDW )=25.871 E(ELEC)=35.373 | | E(HARM)=0.000 E(CDIH)=2.625 E(NCS )=0.000 E(NOE )=6.072 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 588910 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589380 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589724 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589989 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2148.365 E(kin)=7139.720 temperature=477.331 | | Etotal =-9288.085 grad(E)=34.462 E(BOND)=2203.542 E(ANGL)=1970.037 | | E(DIHE)=2293.248 E(IMPR)=196.589 E(VDW )=480.588 E(ELEC)=-16496.370 | | E(HARM)=0.000 E(CDIH)=16.273 E(NCS )=0.000 E(NOE )=48.009 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2138.400 E(kin)=7114.720 temperature=475.660 | | Etotal =-9253.120 grad(E)=34.484 E(BOND)=2275.337 E(ANGL)=1958.714 | | E(DIHE)=2301.282 E(IMPR)=217.516 E(VDW )=423.513 E(ELEC)=-16484.315 | | E(HARM)=0.000 E(CDIH)=11.742 E(NCS )=0.000 E(NOE )=43.089 | | 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)=21.089 E(kin)=38.371 temperature=2.565 | | Etotal =36.010 grad(E)=0.174 E(BOND)=44.403 E(ANGL)=29.862 | | E(DIHE)=6.338 E(IMPR)=8.158 E(VDW )=46.572 E(ELEC)=73.425 | | E(HARM)=0.000 E(CDIH)=2.349 E(NCS )=0.000 E(NOE )=7.068 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2097.422 E(kin)=7112.829 temperature=475.533 | | Etotal =-9210.252 grad(E)=34.558 E(BOND)=2280.280 E(ANGL)=1964.896 | | E(DIHE)=2301.916 E(IMPR)=219.010 E(VDW )=389.941 E(ELEC)=-16421.470 | | E(HARM)=0.000 E(CDIH)=11.152 E(NCS )=0.000 E(NOE )=44.023 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=52.433 E(kin)=47.456 temperature=3.173 | | Etotal =66.793 grad(E)=0.202 E(BOND)=46.818 E(ANGL)=35.344 | | E(DIHE)=6.887 E(IMPR)=8.330 E(VDW )=50.460 E(ELEC)=85.269 | | E(HARM)=0.000 E(CDIH)=2.560 E(NCS )=0.000 E(NOE )=6.654 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 590203 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590782 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591018 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591453 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591579 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2267.896 E(kin)=7132.286 temperature=476.834 | | Etotal =-9400.183 grad(E)=34.109 E(BOND)=2181.949 E(ANGL)=1968.225 | | E(DIHE)=2314.076 E(IMPR)=209.134 E(VDW )=441.901 E(ELEC)=-16568.202 | | E(HARM)=0.000 E(CDIH)=16.884 E(NCS )=0.000 E(NOE )=35.851 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2209.757 E(kin)=7118.718 temperature=475.927 | | Etotal =-9328.474 grad(E)=34.372 E(BOND)=2266.586 E(ANGL)=1973.360 | | E(DIHE)=2291.927 E(IMPR)=220.024 E(VDW )=442.361 E(ELEC)=-16575.294 | | E(HARM)=0.000 E(CDIH)=11.883 E(NCS )=0.000 E(NOE )=40.678 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.123 E(kin)=43.239 temperature=2.891 | | Etotal =51.943 grad(E)=0.284 E(BOND)=44.181 E(ANGL)=33.097 | | E(DIHE)=11.779 E(IMPR)=14.114 E(VDW )=20.814 E(ELEC)=37.444 | | E(HARM)=0.000 E(CDIH)=3.955 E(NCS )=0.000 E(NOE )=8.787 | | 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)=-2134.867 E(kin)=7114.792 temperature=475.664 | | Etotal =-9249.659 grad(E)=34.496 E(BOND)=2275.716 E(ANGL)=1967.718 | | E(DIHE)=2298.586 E(IMPR)=219.348 E(VDW )=407.414 E(ELEC)=-16472.744 | | E(HARM)=0.000 E(CDIH)=11.395 E(NCS )=0.000 E(NOE )=42.908 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=70.281 E(kin)=46.177 temperature=3.087 | | Etotal =83.543 grad(E)=0.249 E(BOND)=46.407 E(ANGL)=34.840 | | E(DIHE)=10.002 E(IMPR)=10.625 E(VDW )=49.523 E(ELEC)=102.824 | | E(HARM)=0.000 E(CDIH)=3.115 E(NCS )=0.000 E(NOE )=7.599 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 591726 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591743 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591950 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592335 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2074.459 E(kin)=7144.557 temperature=477.654 | | Etotal =-9219.016 grad(E)=34.162 E(BOND)=2211.494 E(ANGL)=1967.128 | | E(DIHE)=2280.442 E(IMPR)=235.553 E(VDW )=459.070 E(ELEC)=-16417.296 | | E(HARM)=0.000 E(CDIH)=12.927 E(NCS )=0.000 E(NOE )=31.667 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2221.404 E(kin)=7081.706 temperature=473.452 | | Etotal =-9303.110 grad(E)=34.295 E(BOND)=2256.799 E(ANGL)=1945.841 | | E(DIHE)=2293.618 E(IMPR)=225.000 E(VDW )=439.398 E(ELEC)=-16517.676 | | E(HARM)=0.000 E(CDIH)=9.005 E(NCS )=0.000 E(NOE )=44.905 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=81.368 E(kin)=58.107 temperature=3.885 | | Etotal =106.621 grad(E)=0.269 E(BOND)=58.315 E(ANGL)=45.485 | | E(DIHE)=10.266 E(IMPR)=5.941 E(VDW )=19.152 E(ELEC)=86.751 | | E(HARM)=0.000 E(CDIH)=4.024 E(NCS )=0.000 E(NOE )=6.522 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2156.501 E(kin)=7106.520 temperature=475.111 | | Etotal =-9263.022 grad(E)=34.445 E(BOND)=2270.986 E(ANGL)=1962.249 | | E(DIHE)=2297.344 E(IMPR)=220.761 E(VDW )=415.410 E(ELEC)=-16483.977 | | E(HARM)=0.000 E(CDIH)=10.798 E(NCS )=0.000 E(NOE )=43.407 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=82.243 E(kin)=51.465 temperature=3.441 | | Etotal =92.802 grad(E)=0.269 E(BOND)=50.324 E(ANGL)=38.953 | | E(DIHE)=10.296 E(IMPR)=9.974 E(VDW )=46.075 E(ELEC)=100.943 | | E(HARM)=0.000 E(CDIH)=3.521 E(NCS )=0.000 E(NOE )=7.395 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 24.24487 12.44091 -7.73571 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 5018 SELRPN: 779 atoms have been selected out of 5018 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 5018 SELRPN: 779 atoms have been selected out of 5018 SELRPN: 779 atoms have been selected out of 5018 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5018 atoms have been selected out of 5018 SELRPN: 5018 atoms have been selected out of 5018 SELRPN: 5018 atoms have been selected out of 5018 SELRPN: 5018 atoms have been selected out of 5018 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 5018 SELRPN: 11 atoms have been selected out of 5018 SELRPN: 11 atoms have been selected out of 5018 SELRPN: 11 atoms have been selected out of 5018 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 5018 SELRPN: 9 atoms have been selected out of 5018 SELRPN: 9 atoms have been selected out of 5018 SELRPN: 9 atoms have been selected out of 5018 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 5018 SELRPN: 6 atoms have been selected out of 5018 SELRPN: 6 atoms have been selected out of 5018 SELRPN: 6 atoms have been selected out of 5018 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 5018 SELRPN: 6 atoms have been selected out of 5018 SELRPN: 6 atoms have been selected out of 5018 SELRPN: 6 atoms have been selected out of 5018 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 5018 SELRPN: 101 atoms have been selected out of 5018 SELRPN: 101 atoms have been selected out of 5018 SELRPN: 96 atoms have been selected out of 5018 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 5018 SELRPN: 101 atoms have been selected out of 5018 SELRPN: 101 atoms have been selected out of 5018 SELRPN: 101 atoms have been selected out of 5018 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 5018 SELRPN: 101 atoms have been selected out of 5018 SELRPN: 101 atoms have been selected out of 5018 SELRPN: 101 atoms have been selected out of 5018 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 5018 SELRPN: 101 atoms have been selected out of 5018 SELRPN: 101 atoms have been selected out of 5018 SELRPN: 101 atoms have been selected out of 5018 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 5018 SELRPN: 101 atoms have been selected out of 5018 SELRPN: 101 atoms have been selected out of 5018 SELRPN: 101 atoms have been selected out of 5018 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5018 atoms have been selected out of 5018 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5018 atoms have been selected out of 5018 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5018 atoms have been selected out of 5018 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= 15054 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 24.24487 12.44091 -7.73571 velocity [A/ps] : 0.07364 -0.03115 0.09447 ang. mom. [amu A/ps] : -57017.82744 -26445.33868 39608.41012 kin. ener. [Kcal/mol] : 4.59283 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 24.24487 12.44091 -7.73571 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)=-2279.002 E(kin)=6830.818 temperature=456.679 | | Etotal =-9109.820 grad(E)=33.801 E(BOND)=2175.216 E(ANGL)=2018.380 | | E(DIHE)=2280.442 E(IMPR)=329.774 E(VDW )=459.070 E(ELEC)=-16417.296 | | E(HARM)=0.000 E(CDIH)=12.927 E(NCS )=0.000 E(NOE )=31.667 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 592416 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592241 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592304 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592160 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2900.224 E(kin)=6761.246 temperature=452.028 | | Etotal =-9661.470 grad(E)=32.964 E(BOND)=2120.108 E(ANGL)=1884.910 | | E(DIHE)=2297.521 E(IMPR)=252.138 E(VDW )=389.847 E(ELEC)=-16649.863 | | E(HARM)=0.000 E(CDIH)=5.723 E(NCS )=0.000 E(NOE )=38.148 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2662.316 E(kin)=6805.678 temperature=454.998 | | Etotal =-9467.994 grad(E)=33.515 E(BOND)=2198.199 E(ANGL)=1909.265 | | E(DIHE)=2285.339 E(IMPR)=271.488 E(VDW )=443.138 E(ELEC)=-16627.450 | | E(HARM)=0.000 E(CDIH)=8.640 E(NCS )=0.000 E(NOE )=43.387 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=198.638 E(kin)=58.341 temperature=3.900 | | Etotal =174.091 grad(E)=0.380 E(BOND)=48.967 E(ANGL)=50.986 | | E(DIHE)=9.957 E(IMPR)=20.831 E(VDW )=34.503 E(ELEC)=64.418 | | E(HARM)=0.000 E(CDIH)=3.565 E(NCS )=0.000 E(NOE )=5.742 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 592282 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592397 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592740 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592857 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2932.071 E(kin)=6813.066 temperature=455.492 | | Etotal =-9745.137 grad(E)=33.058 E(BOND)=2103.020 E(ANGL)=1847.143 | | E(DIHE)=2271.576 E(IMPR)=244.323 E(VDW )=417.591 E(ELEC)=-16684.830 | | E(HARM)=0.000 E(CDIH)=5.247 E(NCS )=0.000 E(NOE )=50.792 | | 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)=-2925.220 E(kin)=6736.335 temperature=450.362 | | Etotal =-9661.555 grad(E)=33.196 E(BOND)=2164.161 E(ANGL)=1884.167 | | E(DIHE)=2292.298 E(IMPR)=252.246 E(VDW )=425.277 E(ELEC)=-16730.856 | | E(HARM)=0.000 E(CDIH)=10.293 E(NCS )=0.000 E(NOE )=40.860 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.948 E(kin)=43.402 temperature=2.902 | | Etotal =43.990 grad(E)=0.310 E(BOND)=39.454 E(ANGL)=36.305 | | E(DIHE)=14.059 E(IMPR)=8.417 E(VDW )=19.020 E(ELEC)=34.781 | | E(HARM)=0.000 E(CDIH)=4.018 E(NCS )=0.000 E(NOE )=5.014 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2793.768 E(kin)=6771.007 temperature=452.680 | | Etotal =-9564.774 grad(E)=33.355 E(BOND)=2181.180 E(ANGL)=1896.716 | | E(DIHE)=2288.818 E(IMPR)=261.867 E(VDW )=434.208 E(ELEC)=-16679.153 | | E(HARM)=0.000 E(CDIH)=9.466 E(NCS )=0.000 E(NOE )=42.123 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=192.665 E(kin)=62.015 temperature=4.146 | | Etotal =159.649 grad(E)=0.382 E(BOND)=47.611 E(ANGL)=46.003 | | E(DIHE)=12.669 E(IMPR)=18.572 E(VDW )=29.255 E(ELEC)=73.163 | | E(HARM)=0.000 E(CDIH)=3.887 E(NCS )=0.000 E(NOE )=5.537 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 593086 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593127 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593256 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593301 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593506 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3127.607 E(kin)=6704.900 temperature=448.261 | | Etotal =-9832.507 grad(E)=33.402 E(BOND)=2134.021 E(ANGL)=1891.786 | | E(DIHE)=2294.354 E(IMPR)=213.303 E(VDW )=464.557 E(ELEC)=-16884.205 | | E(HARM)=0.000 E(CDIH)=7.629 E(NCS )=0.000 E(NOE )=46.048 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3065.356 E(kin)=6753.426 temperature=451.505 | | Etotal =-9818.782 grad(E)=33.075 E(BOND)=2152.622 E(ANGL)=1838.107 | | E(DIHE)=2284.015 E(IMPR)=233.420 E(VDW )=395.034 E(ELEC)=-16772.836 | | E(HARM)=0.000 E(CDIH)=9.415 E(NCS )=0.000 E(NOE )=41.441 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=73.933 E(kin)=48.860 temperature=3.267 | | Etotal =78.274 grad(E)=0.355 E(BOND)=44.979 E(ANGL)=35.310 | | E(DIHE)=8.674 E(IMPR)=9.745 E(VDW )=28.400 E(ELEC)=54.821 | | E(HARM)=0.000 E(CDIH)=2.953 E(NCS )=0.000 E(NOE )=6.642 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-2884.297 E(kin)=6765.146 temperature=452.289 | | Etotal =-9649.444 grad(E)=33.262 E(BOND)=2171.661 E(ANGL)=1877.180 | | E(DIHE)=2287.217 E(IMPR)=252.384 E(VDW )=421.150 E(ELEC)=-16710.380 | | E(HARM)=0.000 E(CDIH)=9.449 E(NCS )=0.000 E(NOE )=41.896 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=207.267 E(kin)=58.552 temperature=3.915 | | Etotal =182.680 grad(E)=0.396 E(BOND)=48.650 E(ANGL)=50.890 | | E(DIHE)=11.714 E(IMPR)=21.011 E(VDW )=34.358 E(ELEC)=80.751 | | E(HARM)=0.000 E(CDIH)=3.603 E(NCS )=0.000 E(NOE )=5.937 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 593538 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593674 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593668 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3110.722 E(kin)=6807.618 temperature=455.128 | | Etotal =-9918.340 grad(E)=33.304 E(BOND)=2148.802 E(ANGL)=1799.467 | | E(DIHE)=2265.535 E(IMPR)=215.421 E(VDW )=614.541 E(ELEC)=-17028.528 | | E(HARM)=0.000 E(CDIH)=9.564 E(NCS )=0.000 E(NOE )=56.859 | | 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)=-3151.892 E(kin)=6731.587 temperature=450.045 | | Etotal =-9883.479 grad(E)=32.992 E(BOND)=2155.925 E(ANGL)=1812.241 | | E(DIHE)=2275.686 E(IMPR)=217.695 E(VDW )=525.705 E(ELEC)=-16926.811 | | E(HARM)=0.000 E(CDIH)=10.000 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.039 E(kin)=44.760 temperature=2.992 | | Etotal =52.795 grad(E)=0.318 E(BOND)=36.925 E(ANGL)=27.896 | | E(DIHE)=12.033 E(IMPR)=7.896 E(VDW )=38.937 E(ELEC)=38.644 | | E(HARM)=0.000 E(CDIH)=4.895 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 200 steps ----------------------------- | E(kin)+E(total)=-2951.196 E(kin)=6756.757 temperature=451.728 | | Etotal =-9707.952 grad(E)=33.194 E(BOND)=2167.727 E(ANGL)=1860.945 | | E(DIHE)=2284.334 E(IMPR)=243.712 E(VDW )=447.288 E(ELEC)=-16764.488 | | E(HARM)=0.000 E(CDIH)=9.587 E(NCS )=0.000 E(NOE )=42.942 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=214.212 E(kin)=57.300 temperature=3.831 | | Etotal =189.725 grad(E)=0.395 E(BOND)=46.502 E(ANGL)=54.107 | | E(DIHE)=12.808 E(IMPR)=23.923 E(VDW )=57.568 E(ELEC)=118.519 | | E(HARM)=0.000 E(CDIH)=3.972 E(NCS )=0.000 E(NOE )=6.708 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 24.24487 12.44091 -7.73571 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 5018 SELRPN: 779 atoms have been selected out of 5018 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 5018 SELRPN: 779 atoms have been selected out of 5018 SELRPN: 779 atoms have been selected out of 5018 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5018 atoms have been selected out of 5018 SELRPN: 5018 atoms have been selected out of 5018 SELRPN: 5018 atoms have been selected out of 5018 SELRPN: 5018 atoms have been selected out of 5018 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 5018 SELRPN: 11 atoms have been selected out of 5018 SELRPN: 11 atoms have been selected out of 5018 SELRPN: 11 atoms have been selected out of 5018 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 5018 SELRPN: 9 atoms have been selected out of 5018 SELRPN: 9 atoms have been selected out of 5018 SELRPN: 9 atoms have been selected out of 5018 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 5018 SELRPN: 6 atoms have been selected out of 5018 SELRPN: 6 atoms have been selected out of 5018 SELRPN: 6 atoms have been selected out of 5018 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 5018 SELRPN: 6 atoms have been selected out of 5018 SELRPN: 6 atoms have been selected out of 5018 SELRPN: 6 atoms have been selected out of 5018 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 5018 SELRPN: 101 atoms have been selected out of 5018 SELRPN: 101 atoms have been selected out of 5018 SELRPN: 96 atoms have been selected out of 5018 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 5018 SELRPN: 101 atoms have been selected out of 5018 SELRPN: 101 atoms have been selected out of 5018 SELRPN: 101 atoms have been selected out of 5018 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 5018 SELRPN: 101 atoms have been selected out of 5018 SELRPN: 101 atoms have been selected out of 5018 SELRPN: 101 atoms have been selected out of 5018 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 5018 SELRPN: 101 atoms have been selected out of 5018 SELRPN: 101 atoms have been selected out of 5018 SELRPN: 101 atoms have been selected out of 5018 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 5018 SELRPN: 101 atoms have been selected out of 5018 SELRPN: 101 atoms have been selected out of 5018 SELRPN: 101 atoms have been selected out of 5018 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5018 atoms have been selected out of 5018 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5018 atoms have been selected out of 5018 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5018 atoms have been selected out of 5018 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= 15054 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 24.24487 12.44091 -7.73571 velocity [A/ps] : 0.03172 -0.04680 -0.03981 ang. mom. [amu A/ps] :-147643.78502 210172.11373 123126.31638 kin. ener. [Kcal/mol] : 1.43340 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 24.24487 12.44091 -7.73571 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)=-3360.105 E(kin)=6457.730 temperature=431.736 | | Etotal =-9817.834 grad(E)=33.038 E(BOND)=2116.226 E(ANGL)=1846.380 | | E(DIHE)=2265.535 E(IMPR)=301.589 E(VDW )=614.541 E(ELEC)=-17028.528 | | E(HARM)=0.000 E(CDIH)=9.564 E(NCS )=0.000 E(NOE )=56.859 | | 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 594003 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594402 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594640 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594848 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3902.943 E(kin)=6343.601 temperature=424.106 | | Etotal =-10246.544 grad(E)=32.205 E(BOND)=2086.981 E(ANGL)=1729.406 | | E(DIHE)=2289.846 E(IMPR)=250.277 E(VDW )=583.013 E(ELEC)=-17234.942 | | E(HARM)=0.000 E(CDIH)=7.321 E(NCS )=0.000 E(NOE )=41.554 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3699.218 E(kin)=6420.735 temperature=429.263 | | Etotal =-10119.953 grad(E)=32.596 E(BOND)=2107.445 E(ANGL)=1762.664 | | E(DIHE)=2283.568 E(IMPR)=265.610 E(VDW )=562.769 E(ELEC)=-17157.374 | | E(HARM)=0.000 E(CDIH)=8.660 E(NCS )=0.000 E(NOE )=46.706 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=170.776 E(kin)=56.411 temperature=3.771 | | Etotal =149.523 grad(E)=0.300 E(BOND)=40.300 E(ANGL)=39.496 | | E(DIHE)=7.028 E(IMPR)=16.484 E(VDW )=27.910 E(ELEC)=54.490 | | E(HARM)=0.000 E(CDIH)=3.304 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 | ------------------------------------------------------------------------------- NBONDS: found 595477 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595870 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596205 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596602 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3842.605 E(kin)=6412.468 temperature=428.710 | | Etotal =-10255.073 grad(E)=32.163 E(BOND)=2052.029 E(ANGL)=1715.601 | | E(DIHE)=2285.884 E(IMPR)=239.606 E(VDW )=497.644 E(ELEC)=-17099.049 | | E(HARM)=0.000 E(CDIH)=8.937 E(NCS )=0.000 E(NOE )=44.274 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3836.659 E(kin)=6351.253 temperature=424.618 | | Etotal =-10187.912 grad(E)=32.408 E(BOND)=2088.445 E(ANGL)=1735.133 | | E(DIHE)=2287.641 E(IMPR)=241.908 E(VDW )=533.629 E(ELEC)=-17121.263 | | E(HARM)=0.000 E(CDIH)=9.412 E(NCS )=0.000 E(NOE )=37.183 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.274 E(kin)=44.315 temperature=2.963 | | Etotal =50.130 grad(E)=0.243 E(BOND)=36.938 E(ANGL)=20.841 | | E(DIHE)=6.089 E(IMPR)=6.499 E(VDW )=36.768 E(ELEC)=45.771 | | E(HARM)=0.000 E(CDIH)=2.251 E(NCS )=0.000 E(NOE )=4.706 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3767.939 E(kin)=6385.994 temperature=426.940 | | Etotal =-10153.933 grad(E)=32.502 E(BOND)=2097.945 E(ANGL)=1748.898 | | E(DIHE)=2285.604 E(IMPR)=253.759 E(VDW )=548.199 E(ELEC)=-17139.318 | | E(HARM)=0.000 E(CDIH)=9.036 E(NCS )=0.000 E(NOE )=41.944 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=141.163 E(kin)=61.481 temperature=4.110 | | Etotal =116.574 grad(E)=0.288 E(BOND)=39.806 E(ANGL)=34.448 | | E(DIHE)=6.884 E(IMPR)=17.246 E(VDW )=35.745 E(ELEC)=53.461 | | E(HARM)=0.000 E(CDIH)=2.852 E(NCS )=0.000 E(NOE )=7.018 | | 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 596858 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597059 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597647 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598243 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3932.748 E(kin)=6353.180 temperature=424.746 | | Etotal =-10285.928 grad(E)=32.374 E(BOND)=2051.532 E(ANGL)=1793.927 | | E(DIHE)=2283.272 E(IMPR)=236.533 E(VDW )=505.596 E(ELEC)=-17201.158 | | E(HARM)=0.000 E(CDIH)=8.436 E(NCS )=0.000 E(NOE )=35.933 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3891.630 E(kin)=6366.923 temperature=425.665 | | Etotal =-10258.553 grad(E)=32.367 E(BOND)=2082.335 E(ANGL)=1731.942 | | E(DIHE)=2280.697 E(IMPR)=240.084 E(VDW )=520.023 E(ELEC)=-17168.721 | | E(HARM)=0.000 E(CDIH)=11.204 E(NCS )=0.000 E(NOE )=43.883 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.242 E(kin)=39.979 temperature=2.673 | | Etotal =48.105 grad(E)=0.371 E(BOND)=25.384 E(ANGL)=34.830 | | E(DIHE)=6.447 E(IMPR)=5.403 E(VDW )=54.489 E(ELEC)=80.980 | | E(HARM)=0.000 E(CDIH)=4.417 E(NCS )=0.000 E(NOE )=5.540 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3809.169 E(kin)=6379.637 temperature=426.515 | | Etotal =-10188.806 grad(E)=32.457 E(BOND)=2092.742 E(ANGL)=1743.246 | | E(DIHE)=2283.968 E(IMPR)=249.201 E(VDW )=538.807 E(ELEC)=-17149.119 | | E(HARM)=0.000 E(CDIH)=9.759 E(NCS )=0.000 E(NOE )=42.591 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=130.123 E(kin)=55.978 temperature=3.742 | | Etotal =110.740 grad(E)=0.325 E(BOND)=36.404 E(ANGL)=35.487 | | E(DIHE)=7.127 E(IMPR)=15.798 E(VDW )=44.921 E(ELEC)=65.448 | | E(HARM)=0.000 E(CDIH)=3.601 E(NCS )=0.000 E(NOE )=6.626 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 598846 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599131 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599776 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600067 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4042.727 E(kin)=6352.661 temperature=424.712 | | Etotal =-10395.388 grad(E)=32.574 E(BOND)=2046.652 E(ANGL)=1743.285 | | E(DIHE)=2272.617 E(IMPR)=243.133 E(VDW )=505.085 E(ELEC)=-17252.350 | | E(HARM)=0.000 E(CDIH)=7.343 E(NCS )=0.000 E(NOE )=38.847 | | 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)=-3971.193 E(kin)=6372.548 temperature=426.041 | | Etotal =-10343.741 grad(E)=32.286 E(BOND)=2076.704 E(ANGL)=1737.948 | | E(DIHE)=2262.241 E(IMPR)=245.826 E(VDW )=501.234 E(ELEC)=-17216.460 | | E(HARM)=0.000 E(CDIH)=8.371 E(NCS )=0.000 E(NOE )=40.394 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.606 E(kin)=46.311 temperature=3.096 | | Etotal =62.423 grad(E)=0.412 E(BOND)=25.490 E(ANGL)=43.345 | | E(DIHE)=10.239 E(IMPR)=16.136 E(VDW )=11.462 E(ELEC)=27.567 | | E(HARM)=0.000 E(CDIH)=3.278 E(NCS )=0.000 E(NOE )=5.229 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3849.675 E(kin)=6377.865 temperature=426.397 | | Etotal =-10227.540 grad(E)=32.414 E(BOND)=2088.732 E(ANGL)=1741.922 | | E(DIHE)=2278.537 E(IMPR)=248.357 E(VDW )=529.414 E(ELEC)=-17165.954 | | E(HARM)=0.000 E(CDIH)=9.412 E(NCS )=0.000 E(NOE )=42.041 | | 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 200 steps ----------------------- | E(kin)+E(total)=133.867 E(kin)=53.812 temperature=3.598 | | Etotal =121.130 grad(E)=0.356 E(BOND)=34.708 E(ANGL)=37.676 | | E(DIHE)=12.362 E(IMPR)=15.950 E(VDW )=42.556 E(ELEC)=65.214 | | E(HARM)=0.000 E(CDIH)=3.574 E(NCS )=0.000 E(NOE )=6.377 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 24.24487 12.44091 -7.73571 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 5018 SELRPN: 779 atoms have been selected out of 5018 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 5018 SELRPN: 779 atoms have been selected out of 5018 SELRPN: 779 atoms have been selected out of 5018 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5018 atoms have been selected out of 5018 SELRPN: 5018 atoms have been selected out of 5018 SELRPN: 5018 atoms have been selected out of 5018 SELRPN: 5018 atoms have been selected out of 5018 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 5018 SELRPN: 11 atoms have been selected out of 5018 SELRPN: 11 atoms have been selected out of 5018 SELRPN: 11 atoms have been selected out of 5018 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 5018 SELRPN: 9 atoms have been selected out of 5018 SELRPN: 9 atoms have been selected out of 5018 SELRPN: 9 atoms have been selected out of 5018 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 5018 SELRPN: 6 atoms have been selected out of 5018 SELRPN: 6 atoms have been selected out of 5018 SELRPN: 6 atoms have been selected out of 5018 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 5018 SELRPN: 6 atoms have been selected out of 5018 SELRPN: 6 atoms have been selected out of 5018 SELRPN: 6 atoms have been selected out of 5018 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 5018 SELRPN: 101 atoms have been selected out of 5018 SELRPN: 101 atoms have been selected out of 5018 SELRPN: 96 atoms have been selected out of 5018 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 5018 SELRPN: 101 atoms have been selected out of 5018 SELRPN: 101 atoms have been selected out of 5018 SELRPN: 101 atoms have been selected out of 5018 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 5018 SELRPN: 101 atoms have been selected out of 5018 SELRPN: 101 atoms have been selected out of 5018 SELRPN: 101 atoms have been selected out of 5018 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 5018 SELRPN: 101 atoms have been selected out of 5018 SELRPN: 101 atoms have been selected out of 5018 SELRPN: 101 atoms have been selected out of 5018 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 5018 SELRPN: 101 atoms have been selected out of 5018 SELRPN: 101 atoms have been selected out of 5018 SELRPN: 101 atoms have been selected out of 5018 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5018 atoms have been selected out of 5018 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5018 atoms have been selected out of 5018 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5018 atoms have been selected out of 5018 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= 15054 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 24.24487 12.44091 -7.73571 velocity [A/ps] : -0.00124 -0.00864 -0.02208 ang. mom. [amu A/ps] : 5754.23580 -3540.24443 34820.23448 kin. ener. [Kcal/mol] : 0.16906 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 24.24487 12.44091 -7.73571 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)=-4282.502 E(kin)=6004.513 temperature=401.436 | | Etotal =-10287.015 grad(E)=32.333 E(BOND)=2011.839 E(ANGL)=1789.217 | | E(DIHE)=2272.617 E(IMPR)=340.387 E(VDW )=505.085 E(ELEC)=-17252.350 | | E(HARM)=0.000 E(CDIH)=7.343 E(NCS )=0.000 E(NOE )=38.847 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 600589 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600968 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601046 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601341 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4732.326 E(kin)=5971.827 temperature=399.251 | | Etotal =-10704.153 grad(E)=31.582 E(BOND)=1970.336 E(ANGL)=1650.978 | | E(DIHE)=2273.584 E(IMPR)=253.435 E(VDW )=631.374 E(ELEC)=-17533.179 | | E(HARM)=0.000 E(CDIH)=8.437 E(NCS )=0.000 E(NOE )=40.883 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4565.497 E(kin)=6037.566 temperature=403.646 | | Etotal =-10603.062 grad(E)=31.689 E(BOND)=2001.401 E(ANGL)=1694.450 | | E(DIHE)=2274.288 E(IMPR)=271.690 E(VDW )=570.238 E(ELEC)=-17459.824 | | E(HARM)=0.000 E(CDIH)=7.518 E(NCS )=0.000 E(NOE )=37.176 | | 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 50 steps ----------------------- | E(kin)+E(total)=144.831 E(kin)=43.093 temperature=2.881 | | Etotal =125.852 grad(E)=0.301 E(BOND)=29.158 E(ANGL)=44.547 | | E(DIHE)=8.264 E(IMPR)=22.304 E(VDW )=39.202 E(ELEC)=97.462 | | E(HARM)=0.000 E(CDIH)=2.423 E(NCS )=0.000 E(NOE )=3.266 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 601679 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602065 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602419 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602631 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4816.518 E(kin)=5994.472 temperature=400.765 | | Etotal =-10810.990 grad(E)=30.967 E(BOND)=2010.442 E(ANGL)=1601.730 | | E(DIHE)=2271.115 E(IMPR)=271.334 E(VDW )=604.269 E(ELEC)=-17630.559 | | E(HARM)=0.000 E(CDIH)=15.211 E(NCS )=0.000 E(NOE )=45.467 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4761.438 E(kin)=5993.274 temperature=400.685 | | Etotal =-10754.712 grad(E)=31.374 E(BOND)=1971.196 E(ANGL)=1652.393 | | E(DIHE)=2262.874 E(IMPR)=258.337 E(VDW )=593.453 E(ELEC)=-17548.272 | | E(HARM)=0.000 E(CDIH)=11.556 E(NCS )=0.000 E(NOE )=43.749 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.323 E(kin)=34.520 temperature=2.308 | | Etotal =47.780 grad(E)=0.398 E(BOND)=27.303 E(ANGL)=37.287 | | E(DIHE)=9.703 E(IMPR)=10.270 E(VDW )=13.066 E(ELEC)=31.488 | | E(HARM)=0.000 E(CDIH)=4.653 E(NCS )=0.000 E(NOE )=3.671 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4663.467 E(kin)=6015.420 temperature=402.165 | | Etotal =-10678.887 grad(E)=31.531 E(BOND)=1986.299 E(ANGL)=1673.422 | | E(DIHE)=2268.581 E(IMPR)=265.014 E(VDW )=581.846 E(ELEC)=-17504.048 | | E(HARM)=0.000 E(CDIH)=9.537 E(NCS )=0.000 E(NOE )=40.462 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=142.853 E(kin)=44.886 temperature=3.001 | | Etotal =121.697 grad(E)=0.386 E(BOND)=32.030 E(ANGL)=46.148 | | E(DIHE)=10.667 E(IMPR)=18.602 E(VDW )=31.440 E(ELEC)=84.858 | | E(HARM)=0.000 E(CDIH)=4.223 E(NCS )=0.000 E(NOE )=4.782 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 602898 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603245 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603222 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603570 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4967.930 E(kin)=5987.195 temperature=400.278 | | Etotal =-10955.125 grad(E)=30.943 E(BOND)=1992.525 E(ANGL)=1577.920 | | E(DIHE)=2270.648 E(IMPR)=255.329 E(VDW )=598.452 E(ELEC)=-17697.908 | | E(HARM)=0.000 E(CDIH)=5.484 E(NCS )=0.000 E(NOE )=42.425 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4904.383 E(kin)=6001.595 temperature=401.241 | | Etotal =-10905.978 grad(E)=31.211 E(BOND)=1960.311 E(ANGL)=1641.223 | | E(DIHE)=2277.118 E(IMPR)=260.178 E(VDW )=619.214 E(ELEC)=-17707.706 | | E(HARM)=0.000 E(CDIH)=9.646 E(NCS )=0.000 E(NOE )=34.038 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=52.033 E(kin)=44.206 temperature=2.955 | | Etotal =63.417 grad(E)=0.386 E(BOND)=34.131 E(ANGL)=32.918 | | E(DIHE)=8.069 E(IMPR)=10.604 E(VDW )=9.553 E(ELEC)=36.590 | | E(HARM)=0.000 E(CDIH)=2.954 E(NCS )=0.000 E(NOE )=4.000 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4743.772 E(kin)=6010.811 temperature=401.857 | | Etotal =-10754.584 grad(E)=31.425 E(BOND)=1977.636 E(ANGL)=1662.689 | | E(DIHE)=2271.427 E(IMPR)=263.402 E(VDW )=594.302 E(ELEC)=-17571.934 | | E(HARM)=0.000 E(CDIH)=9.573 E(NCS )=0.000 E(NOE )=38.321 | | 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 150 steps ----------------------- | E(kin)+E(total)=165.544 E(kin)=45.134 temperature=3.017 | | Etotal =150.579 grad(E)=0.414 E(BOND)=34.962 E(ANGL)=44.848 | | E(DIHE)=10.666 E(IMPR)=16.534 E(VDW )=31.618 E(ELEC)=120.266 | | E(HARM)=0.000 E(CDIH)=3.848 E(NCS )=0.000 E(NOE )=5.454 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 603785 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604156 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604490 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605014 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4878.340 E(kin)=6003.196 temperature=401.348 | | Etotal =-10881.537 grad(E)=31.135 E(BOND)=1965.422 E(ANGL)=1604.766 | | E(DIHE)=2257.126 E(IMPR)=263.527 E(VDW )=566.768 E(ELEC)=-17597.265 | | E(HARM)=0.000 E(CDIH)=6.991 E(NCS )=0.000 E(NOE )=51.128 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4941.441 E(kin)=5972.770 temperature=399.314 | | Etotal =-10914.211 grad(E)=31.170 E(BOND)=1952.458 E(ANGL)=1639.631 | | E(DIHE)=2265.040 E(IMPR)=268.884 E(VDW )=537.970 E(ELEC)=-17634.962 | | E(HARM)=0.000 E(CDIH)=9.210 E(NCS )=0.000 E(NOE )=47.557 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.097 E(kin)=27.707 temperature=1.852 | | Etotal =40.106 grad(E)=0.187 E(BOND)=27.940 E(ANGL)=30.042 | | E(DIHE)=8.180 E(IMPR)=8.829 E(VDW )=24.597 E(ELEC)=25.548 | | E(HARM)=0.000 E(CDIH)=3.436 E(NCS )=0.000 E(NOE )=4.710 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4793.190 E(kin)=6001.301 temperature=401.221 | | Etotal =-10794.491 grad(E)=31.361 E(BOND)=1971.341 E(ANGL)=1656.925 | | E(DIHE)=2269.830 E(IMPR)=264.772 E(VDW )=580.219 E(ELEC)=-17587.691 | | E(HARM)=0.000 E(CDIH)=9.483 E(NCS )=0.000 E(NOE )=40.630 | | 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 200 steps ----------------------- | E(kin)+E(total)=167.407 E(kin)=44.621 temperature=2.983 | | Etotal =148.948 grad(E)=0.387 E(BOND)=35.082 E(ANGL)=42.823 | | E(DIHE)=10.473 E(IMPR)=15.171 E(VDW )=38.679 E(ELEC)=108.425 | | E(HARM)=0.000 E(CDIH)=3.752 E(NCS )=0.000 E(NOE )=6.622 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 24.24487 12.44091 -7.73571 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 5018 SELRPN: 779 atoms have been selected out of 5018 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 5018 SELRPN: 779 atoms have been selected out of 5018 SELRPN: 779 atoms have been selected out of 5018 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5018 atoms have been selected out of 5018 SELRPN: 5018 atoms have been selected out of 5018 SELRPN: 5018 atoms have been selected out of 5018 SELRPN: 5018 atoms have been selected out of 5018 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 5018 SELRPN: 11 atoms have been selected out of 5018 SELRPN: 11 atoms have been selected out of 5018 SELRPN: 11 atoms have been selected out of 5018 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 5018 SELRPN: 9 atoms have been selected out of 5018 SELRPN: 9 atoms have been selected out of 5018 SELRPN: 9 atoms have been selected out of 5018 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 5018 SELRPN: 6 atoms have been selected out of 5018 SELRPN: 6 atoms have been selected out of 5018 SELRPN: 6 atoms have been selected out of 5018 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 5018 SELRPN: 6 atoms have been selected out of 5018 SELRPN: 6 atoms have been selected out of 5018 SELRPN: 6 atoms have been selected out of 5018 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 5018 SELRPN: 101 atoms have been selected out of 5018 SELRPN: 101 atoms have been selected out of 5018 SELRPN: 96 atoms have been selected out of 5018 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 5018 SELRPN: 101 atoms have been selected out of 5018 SELRPN: 101 atoms have been selected out of 5018 SELRPN: 101 atoms have been selected out of 5018 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 5018 SELRPN: 101 atoms have been selected out of 5018 SELRPN: 101 atoms have been selected out of 5018 SELRPN: 101 atoms have been selected out of 5018 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 5018 SELRPN: 101 atoms have been selected out of 5018 SELRPN: 101 atoms have been selected out of 5018 SELRPN: 101 atoms have been selected out of 5018 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 5018 SELRPN: 101 atoms have been selected out of 5018 SELRPN: 101 atoms have been selected out of 5018 SELRPN: 101 atoms have been selected out of 5018 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5018 atoms have been selected out of 5018 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5018 atoms have been selected out of 5018 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5018 atoms have been selected out of 5018 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= 15054 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 24.24487 12.44091 -7.73571 velocity [A/ps] : 0.03468 0.06985 0.02092 ang. mom. [amu A/ps] : 258428.71787-220011.91114 46924.99845 kin. ener. [Kcal/mol] : 1.95475 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 24.24487 12.44091 -7.73571 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)=-5113.849 E(kin)=5653.649 temperature=377.979 | | Etotal =-10767.498 grad(E)=30.946 E(BOND)=1931.823 E(ANGL)=1646.993 | | E(DIHE)=2257.126 E(IMPR)=368.937 E(VDW )=566.768 E(ELEC)=-17597.265 | | E(HARM)=0.000 E(CDIH)=6.991 E(NCS )=0.000 E(NOE )=51.128 | | 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 605175 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605209 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605600 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5540.960 E(kin)=5580.810 temperature=373.109 | | Etotal =-11121.770 grad(E)=30.265 E(BOND)=1890.330 E(ANGL)=1583.751 | | E(DIHE)=2256.350 E(IMPR)=249.003 E(VDW )=601.378 E(ELEC)=-17752.588 | | E(HARM)=0.000 E(CDIH)=10.233 E(NCS )=0.000 E(NOE )=39.772 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5387.264 E(kin)=5659.401 temperature=378.363 | | Etotal =-11046.665 grad(E)=30.345 E(BOND)=1895.955 E(ANGL)=1582.884 | | E(DIHE)=2261.107 E(IMPR)=286.003 E(VDW )=513.939 E(ELEC)=-17639.589 | | E(HARM)=0.000 E(CDIH)=7.694 E(NCS )=0.000 E(NOE )=45.342 | | 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)=133.446 E(kin)=33.560 temperature=2.244 | | Etotal =110.035 grad(E)=0.196 E(BOND)=28.953 E(ANGL)=35.452 | | E(DIHE)=8.224 E(IMPR)=26.653 E(VDW )=35.518 E(ELEC)=46.937 | | E(HARM)=0.000 E(CDIH)=2.276 E(NCS )=0.000 E(NOE )=6.900 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 605833 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606126 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606163 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606159 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5724.187 E(kin)=5613.231 temperature=375.277 | | Etotal =-11337.418 grad(E)=29.618 E(BOND)=1857.858 E(ANGL)=1493.195 | | E(DIHE)=2275.584 E(IMPR)=262.765 E(VDW )=583.700 E(ELEC)=-17869.113 | | E(HARM)=0.000 E(CDIH)=11.920 E(NCS )=0.000 E(NOE )=46.674 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5609.618 E(kin)=5631.737 temperature=376.514 | | Etotal =-11241.355 grad(E)=30.068 E(BOND)=1871.958 E(ANGL)=1523.155 | | E(DIHE)=2273.672 E(IMPR)=266.299 E(VDW )=601.117 E(ELEC)=-17828.813 | | E(HARM)=0.000 E(CDIH)=9.411 E(NCS )=0.000 E(NOE )=41.844 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=65.462 E(kin)=30.592 temperature=2.045 | | Etotal =76.226 grad(E)=0.262 E(BOND)=26.827 E(ANGL)=28.813 | | E(DIHE)=9.312 E(IMPR)=7.039 E(VDW )=14.585 E(ELEC)=50.762 | | E(HARM)=0.000 E(CDIH)=2.835 E(NCS )=0.000 E(NOE )=5.829 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5498.441 E(kin)=5645.569 temperature=377.439 | | Etotal =-11144.010 grad(E)=30.206 E(BOND)=1883.957 E(ANGL)=1553.020 | | E(DIHE)=2267.389 E(IMPR)=276.151 E(VDW )=557.528 E(ELEC)=-17734.201 | | E(HARM)=0.000 E(CDIH)=8.553 E(NCS )=0.000 E(NOE )=43.593 | | 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 100 steps ----------------------- | E(kin)+E(total)=152.993 E(kin)=34.963 temperature=2.337 | | Etotal =135.776 grad(E)=0.270 E(BOND)=30.380 E(ANGL)=43.993 | | E(DIHE)=10.800 E(IMPR)=21.841 E(VDW )=51.353 E(ELEC)=106.496 | | E(HARM)=0.000 E(CDIH)=2.710 E(NCS )=0.000 E(NOE )=6.622 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 606380 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606874 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 607324 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 607744 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5707.288 E(kin)=5627.888 temperature=376.256 | | Etotal =-11335.176 grad(E)=29.850 E(BOND)=1876.296 E(ANGL)=1562.356 | | E(DIHE)=2274.928 E(IMPR)=288.849 E(VDW )=671.770 E(ELEC)=-18054.397 | | E(HARM)=0.000 E(CDIH)=6.811 E(NCS )=0.000 E(NOE )=38.211 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5711.830 E(kin)=5607.947 temperature=374.923 | | Etotal =-11319.776 grad(E)=29.913 E(BOND)=1864.525 E(ANGL)=1527.796 | | E(DIHE)=2263.133 E(IMPR)=274.370 E(VDW )=661.850 E(ELEC)=-17961.340 | | E(HARM)=0.000 E(CDIH)=8.273 E(NCS )=0.000 E(NOE )=41.617 | | 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)=7.995 E(kin)=22.963 temperature=1.535 | | Etotal =23.531 grad(E)=0.182 E(BOND)=25.113 E(ANGL)=26.219 | | E(DIHE)=10.060 E(IMPR)=7.062 E(VDW )=35.027 E(ELEC)=62.035 | | E(HARM)=0.000 E(CDIH)=2.599 E(NCS )=0.000 E(NOE )=4.145 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5569.570 E(kin)=5633.028 temperature=376.600 | | Etotal =-11202.599 grad(E)=30.108 E(BOND)=1877.479 E(ANGL)=1544.612 | | E(DIHE)=2265.970 E(IMPR)=275.558 E(VDW )=592.302 E(ELEC)=-17809.914 | | E(HARM)=0.000 E(CDIH)=8.459 E(NCS )=0.000 E(NOE )=42.935 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=160.452 E(kin)=36.128 temperature=2.415 | | Etotal =139.068 grad(E)=0.280 E(BOND)=30.156 E(ANGL)=40.753 | | E(DIHE)=10.748 E(IMPR)=18.312 E(VDW )=67.716 E(ELEC)=142.508 | | E(HARM)=0.000 E(CDIH)=2.677 E(NCS )=0.000 E(NOE )=5.986 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 608326 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 608896 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609608 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610273 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5912.949 E(kin)=5606.332 temperature=374.815 | | Etotal =-11519.281 grad(E)=29.839 E(BOND)=1834.738 E(ANGL)=1472.271 | | E(DIHE)=2241.859 E(IMPR)=277.221 E(VDW )=784.712 E(ELEC)=-18182.632 | | E(HARM)=0.000 E(CDIH)=6.576 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5842.140 E(kin)=5634.597 temperature=376.705 | | Etotal =-11476.737 grad(E)=29.718 E(BOND)=1855.158 E(ANGL)=1526.306 | | E(DIHE)=2255.625 E(IMPR)=273.838 E(VDW )=689.932 E(ELEC)=-18134.344 | | E(HARM)=0.000 E(CDIH)=7.961 E(NCS )=0.000 E(NOE )=48.789 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=69.090 E(kin)=32.631 temperature=2.182 | | Etotal =64.047 grad(E)=0.291 E(BOND)=32.143 E(ANGL)=34.608 | | E(DIHE)=16.409 E(IMPR)=9.800 E(VDW )=53.041 E(ELEC)=70.951 | | E(HARM)=0.000 E(CDIH)=2.291 E(NCS )=0.000 E(NOE )=6.652 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5637.713 E(kin)=5633.420 temperature=376.626 | | Etotal =-11271.133 grad(E)=30.011 E(BOND)=1871.899 E(ANGL)=1540.035 | | E(DIHE)=2263.384 E(IMPR)=275.128 E(VDW )=616.710 E(ELEC)=-17891.022 | | E(HARM)=0.000 E(CDIH)=8.335 E(NCS )=0.000 E(NOE )=44.398 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=185.559 E(kin)=35.293 temperature=2.360 | | Etotal =172.109 grad(E)=0.330 E(BOND)=32.152 E(ANGL)=40.098 | | E(DIHE)=13.192 E(IMPR)=16.615 E(VDW )=77.004 E(ELEC)=190.329 | | E(HARM)=0.000 E(CDIH)=2.595 E(NCS )=0.000 E(NOE )=6.661 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 24.24487 12.44091 -7.73571 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 5018 SELRPN: 779 atoms have been selected out of 5018 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 5018 SELRPN: 779 atoms have been selected out of 5018 SELRPN: 779 atoms have been selected out of 5018 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5018 atoms have been selected out of 5018 SELRPN: 5018 atoms have been selected out of 5018 SELRPN: 5018 atoms have been selected out of 5018 SELRPN: 5018 atoms have been selected out of 5018 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 5018 SELRPN: 11 atoms have been selected out of 5018 SELRPN: 11 atoms have been selected out of 5018 SELRPN: 11 atoms have been selected out of 5018 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 5018 SELRPN: 9 atoms have been selected out of 5018 SELRPN: 9 atoms have been selected out of 5018 SELRPN: 9 atoms have been selected out of 5018 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 5018 SELRPN: 6 atoms have been selected out of 5018 SELRPN: 6 atoms have been selected out of 5018 SELRPN: 6 atoms have been selected out of 5018 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 5018 SELRPN: 6 atoms have been selected out of 5018 SELRPN: 6 atoms have been selected out of 5018 SELRPN: 6 atoms have been selected out of 5018 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 5018 SELRPN: 101 atoms have been selected out of 5018 SELRPN: 101 atoms have been selected out of 5018 SELRPN: 96 atoms have been selected out of 5018 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 5018 SELRPN: 101 atoms have been selected out of 5018 SELRPN: 101 atoms have been selected out of 5018 SELRPN: 101 atoms have been selected out of 5018 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 5018 SELRPN: 101 atoms have been selected out of 5018 SELRPN: 101 atoms have been selected out of 5018 SELRPN: 101 atoms have been selected out of 5018 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 5018 SELRPN: 101 atoms have been selected out of 5018 SELRPN: 101 atoms have been selected out of 5018 SELRPN: 101 atoms have been selected out of 5018 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 5018 SELRPN: 101 atoms have been selected out of 5018 SELRPN: 101 atoms have been selected out of 5018 SELRPN: 101 atoms have been selected out of 5018 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5018 atoms have been selected out of 5018 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5018 atoms have been selected out of 5018 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5018 atoms have been selected out of 5018 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= 15054 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 24.24487 12.44091 -7.73571 velocity [A/ps] : -0.00774 -0.03412 -0.02252 ang. mom. [amu A/ps] : -78867.48933 -3666.94763 33309.07652 kin. ener. [Kcal/mol] : 0.51908 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 24.24487 12.44091 -7.73571 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)=-6256.637 E(kin)=5139.672 temperature=343.616 | | Etotal =-11396.309 grad(E)=29.748 E(BOND)=1805.630 E(ANGL)=1513.463 | | E(DIHE)=2241.859 E(IMPR)=388.109 E(VDW )=784.712 E(ELEC)=-18182.632 | | E(HARM)=0.000 E(CDIH)=6.576 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 | ------------------------------------------------------------------------------- NBONDS: found 610485 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610665 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611180 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6569.548 E(kin)=5289.555 temperature=353.637 | | Etotal =-11859.103 grad(E)=28.898 E(BOND)=1730.152 E(ANGL)=1416.001 | | E(DIHE)=2272.646 E(IMPR)=257.353 E(VDW )=698.285 E(ELEC)=-18283.360 | | E(HARM)=0.000 E(CDIH)=6.044 E(NCS )=0.000 E(NOE )=43.775 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6420.498 E(kin)=5276.494 temperature=352.764 | | Etotal =-11696.992 grad(E)=29.138 E(BOND)=1794.998 E(ANGL)=1459.694 | | E(DIHE)=2263.772 E(IMPR)=278.096 E(VDW )=715.396 E(ELEC)=-18264.272 | | E(HARM)=0.000 E(CDIH)=9.343 E(NCS )=0.000 E(NOE )=45.980 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=98.739 E(kin)=30.439 temperature=2.035 | | Etotal =97.795 grad(E)=0.191 E(BOND)=33.369 E(ANGL)=31.147 | | E(DIHE)=11.585 E(IMPR)=25.436 E(VDW )=25.544 E(ELEC)=37.468 | | E(HARM)=0.000 E(CDIH)=1.810 E(NCS )=0.000 E(NOE )=5.230 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 611696 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612421 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612882 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613269 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6753.825 E(kin)=5202.520 temperature=347.818 | | Etotal =-11956.344 grad(E)=28.892 E(BOND)=1816.474 E(ANGL)=1347.512 | | E(DIHE)=2282.151 E(IMPR)=257.634 E(VDW )=817.748 E(ELEC)=-18535.988 | | E(HARM)=0.000 E(CDIH)=6.879 E(NCS )=0.000 E(NOE )=51.245 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6694.344 E(kin)=5255.939 temperature=351.389 | | Etotal =-11950.283 grad(E)=28.741 E(BOND)=1767.606 E(ANGL)=1397.222 | | E(DIHE)=2262.332 E(IMPR)=254.653 E(VDW )=762.873 E(ELEC)=-18448.521 | | E(HARM)=0.000 E(CDIH)=8.640 E(NCS )=0.000 E(NOE )=44.912 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=48.325 E(kin)=31.420 temperature=2.101 | | Etotal =44.006 grad(E)=0.175 E(BOND)=30.937 E(ANGL)=29.306 | | E(DIHE)=8.485 E(IMPR)=12.802 E(VDW )=53.300 E(ELEC)=87.783 | | E(HARM)=0.000 E(CDIH)=3.159 E(NCS )=0.000 E(NOE )=4.229 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6557.421 E(kin)=5266.217 temperature=352.077 | | Etotal =-11823.637 grad(E)=28.940 E(BOND)=1781.302 E(ANGL)=1428.458 | | E(DIHE)=2263.052 E(IMPR)=266.374 E(VDW )=739.135 E(ELEC)=-18356.396 | | E(HARM)=0.000 E(CDIH)=8.992 E(NCS )=0.000 E(NOE )=45.446 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=157.449 E(kin)=32.596 temperature=2.179 | | Etotal =147.612 grad(E)=0.270 E(BOND)=34.970 E(ANGL)=43.476 | | E(DIHE)=10.180 E(IMPR)=23.299 E(VDW )=48.065 E(ELEC)=114.201 | | E(HARM)=0.000 E(CDIH)=2.598 E(NCS )=0.000 E(NOE )=4.786 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 613912 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614239 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614644 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615121 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6708.435 E(kin)=5201.272 temperature=347.735 | | Etotal =-11909.707 grad(E)=28.737 E(BOND)=1748.462 E(ANGL)=1463.514 | | E(DIHE)=2254.321 E(IMPR)=252.503 E(VDW )=766.500 E(ELEC)=-18439.459 | | E(HARM)=0.000 E(CDIH)=4.036 E(NCS )=0.000 E(NOE )=40.415 | | 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)=-6745.605 E(kin)=5228.644 temperature=349.565 | | Etotal =-11974.249 grad(E)=28.609 E(BOND)=1757.755 E(ANGL)=1397.309 | | E(DIHE)=2278.688 E(IMPR)=256.166 E(VDW )=812.660 E(ELEC)=-18524.313 | | E(HARM)=0.000 E(CDIH)=6.618 E(NCS )=0.000 E(NOE )=40.868 | | 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)=22.755 E(kin)=38.040 temperature=2.543 | | Etotal =43.843 grad(E)=0.177 E(BOND)=31.676 E(ANGL)=30.779 | | E(DIHE)=10.119 E(IMPR)=7.255 E(VDW )=32.941 E(ELEC)=45.442 | | E(HARM)=0.000 E(CDIH)=2.847 E(NCS )=0.000 E(NOE )=3.358 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6620.149 E(kin)=5253.692 temperature=351.239 | | Etotal =-11873.841 grad(E)=28.829 E(BOND)=1773.453 E(ANGL)=1418.075 | | E(DIHE)=2268.264 E(IMPR)=262.971 E(VDW )=763.643 E(ELEC)=-18412.368 | | E(HARM)=0.000 E(CDIH)=8.200 E(NCS )=0.000 E(NOE )=43.920 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=156.745 E(kin)=38.787 temperature=2.593 | | Etotal =142.154 grad(E)=0.289 E(BOND)=35.678 E(ANGL)=42.326 | | E(DIHE)=12.552 E(IMPR)=20.065 E(VDW )=55.706 E(ELEC)=125.095 | | E(HARM)=0.000 E(CDIH)=2.908 E(NCS )=0.000 E(NOE )=4.867 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 615798 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616242 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616975 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6747.177 E(kin)=5230.072 temperature=349.660 | | Etotal =-11977.249 grad(E)=28.608 E(BOND)=1767.466 E(ANGL)=1441.964 | | E(DIHE)=2277.781 E(IMPR)=258.991 E(VDW )=854.544 E(ELEC)=-18633.951 | | E(HARM)=0.000 E(CDIH)=11.915 E(NCS )=0.000 E(NOE )=44.040 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6704.796 E(kin)=5241.214 temperature=350.405 | | Etotal =-11946.009 grad(E)=28.653 E(BOND)=1760.003 E(ANGL)=1431.585 | | E(DIHE)=2271.064 E(IMPR)=251.699 E(VDW )=756.445 E(ELEC)=-18470.700 | | E(HARM)=0.000 E(CDIH)=8.276 E(NCS )=0.000 E(NOE )=45.619 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.641 E(kin)=35.785 temperature=2.392 | | Etotal =45.898 grad(E)=0.191 E(BOND)=21.339 E(ANGL)=28.374 | | E(DIHE)=7.078 E(IMPR)=10.289 E(VDW )=38.062 E(ELEC)=74.706 | | E(HARM)=0.000 E(CDIH)=2.677 E(NCS )=0.000 E(NOE )=3.140 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6641.311 E(kin)=5250.573 temperature=351.031 | | Etotal =-11891.883 grad(E)=28.785 E(BOND)=1770.090 E(ANGL)=1421.453 | | E(DIHE)=2268.964 E(IMPR)=260.153 E(VDW )=761.844 E(ELEC)=-18426.951 | | E(HARM)=0.000 E(CDIH)=8.219 E(NCS )=0.000 E(NOE )=44.345 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=141.386 E(kin)=38.440 temperature=2.570 | | Etotal =129.070 grad(E)=0.279 E(BOND)=33.203 E(ANGL)=39.738 | | E(DIHE)=11.496 E(IMPR)=18.768 E(VDW )=51.955 E(ELEC)=117.344 | | E(HARM)=0.000 E(CDIH)=2.852 E(NCS )=0.000 E(NOE )=4.558 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 24.24487 12.44091 -7.73571 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 5018 SELRPN: 779 atoms have been selected out of 5018 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 5018 SELRPN: 779 atoms have been selected out of 5018 SELRPN: 779 atoms have been selected out of 5018 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5018 atoms have been selected out of 5018 SELRPN: 5018 atoms have been selected out of 5018 SELRPN: 5018 atoms have been selected out of 5018 SELRPN: 5018 atoms have been selected out of 5018 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 5018 SELRPN: 11 atoms have been selected out of 5018 SELRPN: 11 atoms have been selected out of 5018 SELRPN: 11 atoms have been selected out of 5018 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 5018 SELRPN: 9 atoms have been selected out of 5018 SELRPN: 9 atoms have been selected out of 5018 SELRPN: 9 atoms have been selected out of 5018 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 5018 SELRPN: 6 atoms have been selected out of 5018 SELRPN: 6 atoms have been selected out of 5018 SELRPN: 6 atoms have been selected out of 5018 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 5018 SELRPN: 6 atoms have been selected out of 5018 SELRPN: 6 atoms have been selected out of 5018 SELRPN: 6 atoms have been selected out of 5018 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 5018 SELRPN: 101 atoms have been selected out of 5018 SELRPN: 101 atoms have been selected out of 5018 SELRPN: 96 atoms have been selected out of 5018 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 5018 SELRPN: 101 atoms have been selected out of 5018 SELRPN: 101 atoms have been selected out of 5018 SELRPN: 101 atoms have been selected out of 5018 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 5018 SELRPN: 101 atoms have been selected out of 5018 SELRPN: 101 atoms have been selected out of 5018 SELRPN: 101 atoms have been selected out of 5018 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 5018 SELRPN: 101 atoms have been selected out of 5018 SELRPN: 101 atoms have been selected out of 5018 SELRPN: 101 atoms have been selected out of 5018 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 5018 SELRPN: 101 atoms have been selected out of 5018 SELRPN: 101 atoms have been selected out of 5018 SELRPN: 101 atoms have been selected out of 5018 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5018 atoms have been selected out of 5018 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5018 atoms have been selected out of 5018 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5018 atoms have been selected out of 5018 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= 15054 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 24.24487 12.44091 -7.73571 velocity [A/ps] : -0.02423 -0.02702 0.01350 ang. mom. [amu A/ps] : 22856.96077 -50185.53047 -17987.60528 kin. ener. [Kcal/mol] : 0.44952 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 24.24487 12.44091 -7.73571 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)=-6927.883 E(kin)=4930.095 temperature=329.605 | | Etotal =-11857.977 grad(E)=28.648 E(BOND)=1743.169 E(ANGL)=1481.937 | | E(DIHE)=2277.781 E(IMPR)=362.587 E(VDW )=854.544 E(ELEC)=-18633.951 | | E(HARM)=0.000 E(CDIH)=11.915 E(NCS )=0.000 E(NOE )=44.040 | | 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 617523 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617636 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617711 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7543.763 E(kin)=4852.912 temperature=324.445 | | Etotal =-12396.675 grad(E)=27.612 E(BOND)=1718.265 E(ANGL)=1303.245 | | E(DIHE)=2272.832 E(IMPR)=242.123 E(VDW )=753.908 E(ELEC)=-18733.894 | | E(HARM)=0.000 E(CDIH)=8.186 E(NCS )=0.000 E(NOE )=38.659 | | 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)=-7298.711 E(kin)=4935.328 temperature=329.955 | | Etotal =-12234.039 grad(E)=27.871 E(BOND)=1704.989 E(ANGL)=1341.825 | | E(DIHE)=2277.135 E(IMPR)=254.920 E(VDW )=758.680 E(ELEC)=-18620.771 | | E(HARM)=0.000 E(CDIH)=7.786 E(NCS )=0.000 E(NOE )=41.398 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=176.878 E(kin)=43.351 temperature=2.898 | | Etotal =151.336 grad(E)=0.303 E(BOND)=33.272 E(ANGL)=41.130 | | E(DIHE)=6.940 E(IMPR)=26.126 E(VDW )=34.867 E(ELEC)=51.265 | | E(HARM)=0.000 E(CDIH)=2.111 E(NCS )=0.000 E(NOE )=4.792 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 618100 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618070 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618376 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618646 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7674.012 E(kin)=4829.368 temperature=322.871 | | Etotal =-12503.380 grad(E)=27.358 E(BOND)=1670.478 E(ANGL)=1282.260 | | E(DIHE)=2283.373 E(IMPR)=228.765 E(VDW )=854.838 E(ELEC)=-18871.996 | | E(HARM)=0.000 E(CDIH)=6.727 E(NCS )=0.000 E(NOE )=42.175 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7632.645 E(kin)=4875.957 temperature=325.986 | | Etotal =-12508.602 grad(E)=27.409 E(BOND)=1667.828 E(ANGL)=1284.581 | | E(DIHE)=2283.902 E(IMPR)=240.398 E(VDW )=852.588 E(ELEC)=-18884.765 | | E(HARM)=0.000 E(CDIH)=7.074 E(NCS )=0.000 E(NOE )=39.792 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=55.152 E(kin)=33.784 temperature=2.259 | | Etotal =55.827 grad(E)=0.194 E(BOND)=36.189 E(ANGL)=25.698 | | E(DIHE)=12.345 E(IMPR)=9.369 E(VDW )=35.077 E(ELEC)=66.806 | | E(HARM)=0.000 E(CDIH)=2.865 E(NCS )=0.000 E(NOE )=2.876 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7465.678 E(kin)=4905.642 temperature=327.970 | | Etotal =-12371.320 grad(E)=27.640 E(BOND)=1686.409 E(ANGL)=1313.203 | | E(DIHE)=2280.518 E(IMPR)=247.659 E(VDW )=805.634 E(ELEC)=-18752.768 | | E(HARM)=0.000 E(CDIH)=7.430 E(NCS )=0.000 E(NOE )=40.595 | | 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)=212.230 E(kin)=48.904 temperature=3.269 | | Etotal =178.482 grad(E)=0.344 E(BOND)=39.415 E(ANGL)=44.668 | | E(DIHE)=10.570 E(IMPR)=20.926 E(VDW )=58.547 E(ELEC)=144.806 | | E(HARM)=0.000 E(CDIH)=2.541 E(NCS )=0.000 E(NOE )=4.033 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 618754 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618858 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619125 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7770.013 E(kin)=4810.164 temperature=321.587 | | Etotal =-12580.177 grad(E)=27.311 E(BOND)=1663.722 E(ANGL)=1286.067 | | E(DIHE)=2268.371 E(IMPR)=229.193 E(VDW )=878.590 E(ELEC)=-18952.581 | | E(HARM)=0.000 E(CDIH)=7.584 E(NCS )=0.000 E(NOE )=38.875 | | 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)=-7686.533 E(kin)=4873.119 temperature=325.796 | | Etotal =-12559.651 grad(E)=27.326 E(BOND)=1668.931 E(ANGL)=1295.156 | | E(DIHE)=2274.227 E(IMPR)=239.250 E(VDW )=865.247 E(ELEC)=-18953.994 | | E(HARM)=0.000 E(CDIH)=6.086 E(NCS )=0.000 E(NOE )=45.445 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=58.003 E(kin)=45.243 temperature=3.025 | | Etotal =74.518 grad(E)=0.204 E(BOND)=28.496 E(ANGL)=19.815 | | E(DIHE)=5.908 E(IMPR)=12.167 E(VDW )=18.733 E(ELEC)=74.118 | | E(HARM)=0.000 E(CDIH)=2.205 E(NCS )=0.000 E(NOE )=2.928 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-7539.296 E(kin)=4894.801 temperature=327.245 | | Etotal =-12434.097 grad(E)=27.535 E(BOND)=1680.583 E(ANGL)=1307.187 | | E(DIHE)=2278.421 E(IMPR)=244.856 E(VDW )=825.505 E(ELEC)=-18819.843 | | E(HARM)=0.000 E(CDIH)=6.982 E(NCS )=0.000 E(NOE )=42.212 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=204.911 E(kin)=50.118 temperature=3.351 | | Etotal =175.983 grad(E)=0.339 E(BOND)=37.071 E(ANGL)=39.159 | | E(DIHE)=9.742 E(IMPR)=18.894 E(VDW )=56.497 E(ELEC)=157.508 | | E(HARM)=0.000 E(CDIH)=2.515 E(NCS )=0.000 E(NOE )=4.351 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 619495 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619726 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619627 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619982 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7643.067 E(kin)=4856.534 temperature=324.687 | | Etotal =-12499.601 grad(E)=27.269 E(BOND)=1631.227 E(ANGL)=1322.892 | | E(DIHE)=2260.276 E(IMPR)=237.981 E(VDW )=840.832 E(ELEC)=-18854.018 | | E(HARM)=0.000 E(CDIH)=10.095 E(NCS )=0.000 E(NOE )=51.113 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7683.074 E(kin)=4846.683 temperature=324.028 | | Etotal =-12529.757 grad(E)=27.286 E(BOND)=1670.364 E(ANGL)=1311.936 | | E(DIHE)=2271.018 E(IMPR)=238.835 E(VDW )=831.434 E(ELEC)=-18906.605 | | E(HARM)=0.000 E(CDIH)=6.280 E(NCS )=0.000 E(NOE )=46.981 | | 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)=28.177 E(kin)=39.622 temperature=2.649 | | Etotal =37.531 grad(E)=0.212 E(BOND)=33.191 E(ANGL)=24.167 | | E(DIHE)=8.536 E(IMPR)=15.125 E(VDW )=20.419 E(ELEC)=33.746 | | E(HARM)=0.000 E(CDIH)=1.382 E(NCS )=0.000 E(NOE )=7.090 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7575.241 E(kin)=4882.771 temperature=326.441 | | Etotal =-12458.012 grad(E)=27.473 E(BOND)=1678.028 E(ANGL)=1308.374 | | E(DIHE)=2276.570 E(IMPR)=243.351 E(VDW )=826.987 E(ELEC)=-18841.534 | | E(HARM)=0.000 E(CDIH)=6.807 E(NCS )=0.000 E(NOE )=43.404 | | 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 200 steps ----------------------- | E(kin)+E(total)=188.589 E(kin)=52.062 temperature=3.481 | | Etotal =159.046 grad(E)=0.330 E(BOND)=36.410 E(ANGL)=36.060 | | E(DIHE)=9.984 E(IMPR)=18.214 E(VDW )=50.047 E(ELEC)=142.487 | | E(HARM)=0.000 E(CDIH)=2.306 E(NCS )=0.000 E(NOE )=5.570 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 24.24487 12.44091 -7.73571 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 5018 SELRPN: 779 atoms have been selected out of 5018 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 5018 SELRPN: 779 atoms have been selected out of 5018 SELRPN: 779 atoms have been selected out of 5018 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5018 atoms have been selected out of 5018 SELRPN: 5018 atoms have been selected out of 5018 SELRPN: 5018 atoms have been selected out of 5018 SELRPN: 5018 atoms have been selected out of 5018 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 5018 SELRPN: 11 atoms have been selected out of 5018 SELRPN: 11 atoms have been selected out of 5018 SELRPN: 11 atoms have been selected out of 5018 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 5018 SELRPN: 9 atoms have been selected out of 5018 SELRPN: 9 atoms have been selected out of 5018 SELRPN: 9 atoms have been selected out of 5018 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 5018 SELRPN: 6 atoms have been selected out of 5018 SELRPN: 6 atoms have been selected out of 5018 SELRPN: 6 atoms have been selected out of 5018 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 5018 SELRPN: 6 atoms have been selected out of 5018 SELRPN: 6 atoms have been selected out of 5018 SELRPN: 6 atoms have been selected out of 5018 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 5018 SELRPN: 101 atoms have been selected out of 5018 SELRPN: 101 atoms have been selected out of 5018 SELRPN: 96 atoms have been selected out of 5018 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 5018 SELRPN: 101 atoms have been selected out of 5018 SELRPN: 101 atoms have been selected out of 5018 SELRPN: 101 atoms have been selected out of 5018 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 5018 SELRPN: 101 atoms have been selected out of 5018 SELRPN: 101 atoms have been selected out of 5018 SELRPN: 101 atoms have been selected out of 5018 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 5018 SELRPN: 101 atoms have been selected out of 5018 SELRPN: 101 atoms have been selected out of 5018 SELRPN: 101 atoms have been selected out of 5018 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 5018 SELRPN: 101 atoms have been selected out of 5018 SELRPN: 101 atoms have been selected out of 5018 SELRPN: 101 atoms have been selected out of 5018 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5018 atoms have been selected out of 5018 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5018 atoms have been selected out of 5018 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5018 atoms have been selected out of 5018 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= 15054 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 24.24487 12.44091 -7.73571 velocity [A/ps] : 0.00500 -0.01156 0.03988 ang. mom. [amu A/ps] : 45266.67054-100855.01688 117374.25489 kin. ener. [Kcal/mol] : 0.52450 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 24.24487 12.44091 -7.73571 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)=-7949.168 E(kin)=4442.052 temperature=296.977 | | Etotal =-12391.220 grad(E)=27.325 E(BOND)=1605.925 E(ANGL)=1363.999 | | E(DIHE)=2260.276 E(IMPR)=330.558 E(VDW )=840.832 E(ELEC)=-18854.018 | | E(HARM)=0.000 E(CDIH)=10.095 E(NCS )=0.000 E(NOE )=51.113 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 619713 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619743 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619426 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8411.636 E(kin)=4558.010 temperature=304.729 | | Etotal =-12969.645 grad(E)=26.283 E(BOND)=1592.773 E(ANGL)=1225.237 | | E(DIHE)=2241.568 E(IMPR)=200.607 E(VDW )=834.985 E(ELEC)=-19110.543 | | E(HARM)=0.000 E(CDIH)=9.873 E(NCS )=0.000 E(NOE )=35.855 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8203.615 E(kin)=4546.063 temperature=303.930 | | Etotal =-12749.678 grad(E)=26.622 E(BOND)=1608.879 E(ANGL)=1262.469 | | E(DIHE)=2255.187 E(IMPR)=237.592 E(VDW )=797.298 E(ELEC)=-18966.070 | | E(HARM)=0.000 E(CDIH)=7.259 E(NCS )=0.000 E(NOE )=47.706 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=147.745 E(kin)=29.440 temperature=1.968 | | Etotal =139.022 grad(E)=0.234 E(BOND)=37.579 E(ANGL)=37.522 | | E(DIHE)=7.191 E(IMPR)=29.698 E(VDW )=33.849 E(ELEC)=96.784 | | E(HARM)=0.000 E(CDIH)=2.277 E(NCS )=0.000 E(NOE )=4.808 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 619239 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619216 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619337 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8555.266 E(kin)=4530.218 temperature=302.871 | | Etotal =-13085.484 grad(E)=26.173 E(BOND)=1554.425 E(ANGL)=1194.911 | | E(DIHE)=2267.930 E(IMPR)=220.030 E(VDW )=938.542 E(ELEC)=-19311.949 | | E(HARM)=0.000 E(CDIH)=6.510 E(NCS )=0.000 E(NOE )=44.117 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8498.550 E(kin)=4504.220 temperature=301.133 | | Etotal =-13002.771 grad(E)=26.238 E(BOND)=1582.032 E(ANGL)=1221.500 | | E(DIHE)=2252.256 E(IMPR)=232.288 E(VDW )=908.102 E(ELEC)=-19252.847 | | E(HARM)=0.000 E(CDIH)=7.177 E(NCS )=0.000 E(NOE )=46.722 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.396 E(kin)=24.140 temperature=1.614 | | Etotal =42.429 grad(E)=0.133 E(BOND)=33.350 E(ANGL)=21.016 | | E(DIHE)=12.472 E(IMPR)=12.499 E(VDW )=24.371 E(ELEC)=60.672 | | E(HARM)=0.000 E(CDIH)=1.923 E(NCS )=0.000 E(NOE )=4.970 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8351.083 E(kin)=4525.142 temperature=302.532 | | Etotal =-12876.224 grad(E)=26.430 E(BOND)=1595.456 E(ANGL)=1241.984 | | E(DIHE)=2253.722 E(IMPR)=234.940 E(VDW )=852.700 E(ELEC)=-19109.458 | | E(HARM)=0.000 E(CDIH)=7.218 E(NCS )=0.000 E(NOE )=47.214 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=182.858 E(kin)=34.095 temperature=2.279 | | Etotal =163.026 grad(E)=0.270 E(BOND)=37.979 E(ANGL)=36.666 | | E(DIHE)=10.285 E(IMPR)=22.937 E(VDW )=62.763 E(ELEC)=164.574 | | E(HARM)=0.000 E(CDIH)=2.108 E(NCS )=0.000 E(NOE )=4.914 | | 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 619799 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620283 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620730 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8624.971 E(kin)=4468.480 temperature=298.743 | | Etotal =-13093.451 grad(E)=26.305 E(BOND)=1592.725 E(ANGL)=1189.522 | | E(DIHE)=2263.374 E(IMPR)=215.595 E(VDW )=931.163 E(ELEC)=-19330.047 | | E(HARM)=0.000 E(CDIH)=8.283 E(NCS )=0.000 E(NOE )=35.933 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8604.606 E(kin)=4494.866 temperature=300.507 | | Etotal =-13099.472 grad(E)=26.124 E(BOND)=1565.633 E(ANGL)=1182.446 | | E(DIHE)=2272.347 E(IMPR)=224.142 E(VDW )=904.825 E(ELEC)=-19295.527 | | E(HARM)=0.000 E(CDIH)=5.445 E(NCS )=0.000 E(NOE )=41.219 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.700 E(kin)=30.509 temperature=2.040 | | Etotal =30.104 grad(E)=0.164 E(BOND)=32.513 E(ANGL)=19.307 | | E(DIHE)=10.971 E(IMPR)=8.437 E(VDW )=21.809 E(ELEC)=34.270 | | E(HARM)=0.000 E(CDIH)=1.635 E(NCS )=0.000 E(NOE )=5.274 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8435.590 E(kin)=4515.050 temperature=301.857 | | Etotal =-12950.640 grad(E)=26.328 E(BOND)=1585.515 E(ANGL)=1222.138 | | E(DIHE)=2259.930 E(IMPR)=231.341 E(VDW )=870.075 E(ELEC)=-19171.481 | | E(HARM)=0.000 E(CDIH)=6.627 E(NCS )=0.000 E(NOE )=45.216 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=191.549 E(kin)=35.901 temperature=2.400 | | Etotal =170.575 grad(E)=0.280 E(BOND)=38.879 E(ANGL)=42.524 | | E(DIHE)=13.701 E(IMPR)=20.010 E(VDW )=58.211 E(ELEC)=161.683 | | E(HARM)=0.000 E(CDIH)=2.134 E(NCS )=0.000 E(NOE )=5.776 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 621313 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622009 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622697 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623144 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8602.894 E(kin)=4517.268 temperature=302.005 | | Etotal =-13120.162 grad(E)=26.004 E(BOND)=1533.182 E(ANGL)=1224.518 | | E(DIHE)=2258.501 E(IMPR)=201.217 E(VDW )=1069.885 E(ELEC)=-19459.826 | | E(HARM)=0.000 E(CDIH)=4.716 E(NCS )=0.000 E(NOE )=47.645 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8623.811 E(kin)=4484.870 temperature=299.839 | | Etotal =-13108.681 grad(E)=26.072 E(BOND)=1567.042 E(ANGL)=1204.180 | | E(DIHE)=2262.101 E(IMPR)=219.500 E(VDW )=1011.510 E(ELEC)=-19424.973 | | E(HARM)=0.000 E(CDIH)=8.161 E(NCS )=0.000 E(NOE )=43.797 | | 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 50 steps ----------------------- | E(kin)+E(total)=22.833 E(kin)=31.706 temperature=2.120 | | Etotal =36.425 grad(E)=0.127 E(BOND)=27.771 E(ANGL)=30.744 | | E(DIHE)=4.218 E(IMPR)=12.413 E(VDW )=49.167 E(ELEC)=76.496 | | E(HARM)=0.000 E(CDIH)=3.243 E(NCS )=0.000 E(NOE )=5.057 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8482.645 E(kin)=4507.505 temperature=301.352 | | Etotal =-12990.150 grad(E)=26.264 E(BOND)=1580.897 E(ANGL)=1217.649 | | E(DIHE)=2260.473 E(IMPR)=228.381 E(VDW )=905.434 E(ELEC)=-19234.854 | | E(HARM)=0.000 E(CDIH)=7.010 E(NCS )=0.000 E(NOE )=44.861 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=185.179 E(kin)=37.266 temperature=2.491 | | Etotal =163.819 grad(E)=0.274 E(BOND)=37.289 E(ANGL)=40.657 | | E(DIHE)=12.088 E(IMPR)=19.107 E(VDW )=83.045 E(ELEC)=181.982 | | E(HARM)=0.000 E(CDIH)=2.546 E(NCS )=0.000 E(NOE )=5.638 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 24.24487 12.44091 -7.73571 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 5018 SELRPN: 779 atoms have been selected out of 5018 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 5018 SELRPN: 779 atoms have been selected out of 5018 SELRPN: 779 atoms have been selected out of 5018 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5018 atoms have been selected out of 5018 SELRPN: 5018 atoms have been selected out of 5018 SELRPN: 5018 atoms have been selected out of 5018 SELRPN: 5018 atoms have been selected out of 5018 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 5018 SELRPN: 11 atoms have been selected out of 5018 SELRPN: 11 atoms have been selected out of 5018 SELRPN: 11 atoms have been selected out of 5018 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 5018 SELRPN: 9 atoms have been selected out of 5018 SELRPN: 9 atoms have been selected out of 5018 SELRPN: 9 atoms have been selected out of 5018 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 5018 SELRPN: 6 atoms have been selected out of 5018 SELRPN: 6 atoms have been selected out of 5018 SELRPN: 6 atoms have been selected out of 5018 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 5018 SELRPN: 6 atoms have been selected out of 5018 SELRPN: 6 atoms have been selected out of 5018 SELRPN: 6 atoms have been selected out of 5018 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 5018 SELRPN: 101 atoms have been selected out of 5018 SELRPN: 101 atoms have been selected out of 5018 SELRPN: 96 atoms have been selected out of 5018 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 5018 SELRPN: 101 atoms have been selected out of 5018 SELRPN: 101 atoms have been selected out of 5018 SELRPN: 101 atoms have been selected out of 5018 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 5018 SELRPN: 101 atoms have been selected out of 5018 SELRPN: 101 atoms have been selected out of 5018 SELRPN: 101 atoms have been selected out of 5018 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 5018 SELRPN: 101 atoms have been selected out of 5018 SELRPN: 101 atoms have been selected out of 5018 SELRPN: 101 atoms have been selected out of 5018 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 5018 SELRPN: 101 atoms have been selected out of 5018 SELRPN: 101 atoms have been selected out of 5018 SELRPN: 101 atoms have been selected out of 5018 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5018 atoms have been selected out of 5018 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5018 atoms have been selected out of 5018 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5018 atoms have been selected out of 5018 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= 15054 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 24.24487 12.44091 -7.73571 velocity [A/ps] : 0.04944 0.00922 -0.00466 ang. mom. [amu A/ps] : -78894.18821 72562.59699-166215.85546 kin. ener. [Kcal/mol] : 0.76494 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 24.24487 12.44091 -7.73571 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)=-8949.569 E(kin)=4098.210 temperature=273.989 | | Etotal =-13047.780 grad(E)=26.115 E(BOND)=1510.823 E(ANGL)=1259.324 | | E(DIHE)=2258.501 E(IMPR)=261.152 E(VDW )=1069.885 E(ELEC)=-19459.826 | | E(HARM)=0.000 E(CDIH)=4.716 E(NCS )=0.000 E(NOE )=47.645 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 623059 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622966 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623102 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9265.425 E(kin)=4134.598 temperature=276.421 | | Etotal =-13400.023 grad(E)=25.563 E(BOND)=1549.566 E(ANGL)=1082.800 | | E(DIHE)=2271.397 E(IMPR)=211.663 E(VDW )=880.849 E(ELEC)=-19439.462 | | E(HARM)=0.000 E(CDIH)=4.283 E(NCS )=0.000 E(NOE )=38.879 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9162.470 E(kin)=4153.005 temperature=277.652 | | Etotal =-13315.475 grad(E)=25.534 E(BOND)=1518.435 E(ANGL)=1150.310 | | E(DIHE)=2262.653 E(IMPR)=224.342 E(VDW )=930.318 E(ELEC)=-19454.609 | | E(HARM)=0.000 E(CDIH)=8.452 E(NCS )=0.000 E(NOE )=44.624 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=108.263 E(kin)=40.272 temperature=2.692 | | Etotal =91.562 grad(E)=0.214 E(BOND)=35.522 E(ANGL)=32.488 | | E(DIHE)=5.507 E(IMPR)=16.321 E(VDW )=55.135 E(ELEC)=37.326 | | E(HARM)=0.000 E(CDIH)=3.389 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 623375 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623477 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623596 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624187 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9419.891 E(kin)=4137.678 temperature=276.627 | | Etotal =-13557.568 grad(E)=25.401 E(BOND)=1516.559 E(ANGL)=1059.359 | | E(DIHE)=2269.701 E(IMPR)=205.046 E(VDW )=1004.938 E(ELEC)=-19661.397 | | E(HARM)=0.000 E(CDIH)=9.126 E(NCS )=0.000 E(NOE )=39.101 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9369.111 E(kin)=4132.431 temperature=276.277 | | Etotal =-13501.542 grad(E)=25.246 E(BOND)=1498.737 E(ANGL)=1110.194 | | E(DIHE)=2268.935 E(IMPR)=202.107 E(VDW )=949.498 E(ELEC)=-19576.891 | | E(HARM)=0.000 E(CDIH)=6.111 E(NCS )=0.000 E(NOE )=39.766 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.081 E(kin)=28.941 temperature=1.935 | | Etotal =40.429 grad(E)=0.168 E(BOND)=33.700 E(ANGL)=23.546 | | E(DIHE)=5.005 E(IMPR)=9.905 E(VDW )=46.927 E(ELEC)=79.012 | | E(HARM)=0.000 E(CDIH)=2.159 E(NCS )=0.000 E(NOE )=3.417 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9265.791 E(kin)=4142.718 temperature=276.964 | | Etotal =-13408.508 grad(E)=25.390 E(BOND)=1508.586 E(ANGL)=1130.252 | | E(DIHE)=2265.794 E(IMPR)=213.225 E(VDW )=939.908 E(ELEC)=-19515.750 | | E(HARM)=0.000 E(CDIH)=7.281 E(NCS )=0.000 E(NOE )=42.195 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=131.988 E(kin)=36.545 temperature=2.443 | | Etotal =116.894 grad(E)=0.240 E(BOND)=35.997 E(ANGL)=34.746 | | E(DIHE)=6.128 E(IMPR)=17.488 E(VDW )=52.086 E(ELEC)=86.927 | | E(HARM)=0.000 E(CDIH)=3.073 E(NCS )=0.000 E(NOE )=4.425 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 624524 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624963 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625371 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9438.619 E(kin)=4075.349 temperature=272.460 | | Etotal =-13513.967 grad(E)=25.454 E(BOND)=1498.246 E(ANGL)=1120.973 | | E(DIHE)=2250.243 E(IMPR)=210.324 E(VDW )=940.289 E(ELEC)=-19590.802 | | E(HARM)=0.000 E(CDIH)=7.725 E(NCS )=0.000 E(NOE )=49.035 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9445.571 E(kin)=4114.229 temperature=275.060 | | Etotal =-13559.801 grad(E)=25.153 E(BOND)=1487.690 E(ANGL)=1092.499 | | E(DIHE)=2261.886 E(IMPR)=205.781 E(VDW )=953.592 E(ELEC)=-19612.692 | | E(HARM)=0.000 E(CDIH)=6.210 E(NCS )=0.000 E(NOE )=45.234 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.728 E(kin)=29.600 temperature=1.979 | | Etotal =29.963 grad(E)=0.199 E(BOND)=35.121 E(ANGL)=18.817 | | E(DIHE)=9.561 E(IMPR)=9.566 E(VDW )=22.847 E(ELEC)=39.938 | | E(HARM)=0.000 E(CDIH)=1.932 E(NCS )=0.000 E(NOE )=2.901 | | 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)=-9325.718 E(kin)=4133.222 temperature=276.329 | | Etotal =-13458.939 grad(E)=25.311 E(BOND)=1501.621 E(ANGL)=1117.668 | | E(DIHE)=2264.491 E(IMPR)=210.743 E(VDW )=944.469 E(ELEC)=-19548.064 | | E(HARM)=0.000 E(CDIH)=6.924 E(NCS )=0.000 E(NOE )=43.208 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=137.297 E(kin)=36.916 temperature=2.468 | | Etotal =120.396 grad(E)=0.253 E(BOND)=37.041 E(ANGL)=35.208 | | E(DIHE)=7.675 E(IMPR)=15.707 E(VDW )=44.992 E(ELEC)=87.507 | | E(HARM)=0.000 E(CDIH)=2.792 E(NCS )=0.000 E(NOE )=4.232 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 626018 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626726 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627502 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9471.001 E(kin)=4128.584 temperature=276.019 | | Etotal =-13599.585 grad(E)=25.146 E(BOND)=1514.482 E(ANGL)=1125.469 | | E(DIHE)=2265.667 E(IMPR)=220.182 E(VDW )=968.426 E(ELEC)=-19737.257 | | E(HARM)=0.000 E(CDIH)=7.223 E(NCS )=0.000 E(NOE )=36.224 | | 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)=-9437.893 E(kin)=4119.028 temperature=275.381 | | Etotal =-13556.921 grad(E)=25.150 E(BOND)=1501.801 E(ANGL)=1120.868 | | E(DIHE)=2257.464 E(IMPR)=210.374 E(VDW )=988.699 E(ELEC)=-19684.019 | | E(HARM)=0.000 E(CDIH)=5.802 E(NCS )=0.000 E(NOE )=42.091 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.441 E(kin)=28.198 temperature=1.885 | | Etotal =39.254 grad(E)=0.309 E(BOND)=32.410 E(ANGL)=25.341 | | E(DIHE)=5.057 E(IMPR)=8.519 E(VDW )=23.353 E(ELEC)=53.230 | | E(HARM)=0.000 E(CDIH)=1.774 E(NCS )=0.000 E(NOE )=4.090 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9353.761 E(kin)=4129.673 temperature=276.092 | | Etotal =-13483.435 grad(E)=25.271 E(BOND)=1501.666 E(ANGL)=1118.468 | | E(DIHE)=2262.735 E(IMPR)=210.651 E(VDW )=955.527 E(ELEC)=-19582.053 | | E(HARM)=0.000 E(CDIH)=6.644 E(NCS )=0.000 E(NOE )=42.929 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=128.975 E(kin)=35.477 temperature=2.372 | | Etotal =114.266 grad(E)=0.277 E(BOND)=35.940 E(ANGL)=33.048 | | E(DIHE)=7.735 E(IMPR)=14.255 E(VDW )=44.959 E(ELEC)=99.585 | | E(HARM)=0.000 E(CDIH)=2.621 E(NCS )=0.000 E(NOE )=4.225 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 24.24487 12.44091 -7.73571 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 5018 SELRPN: 779 atoms have been selected out of 5018 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 5018 SELRPN: 779 atoms have been selected out of 5018 SELRPN: 779 atoms have been selected out of 5018 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5018 atoms have been selected out of 5018 SELRPN: 5018 atoms have been selected out of 5018 SELRPN: 5018 atoms have been selected out of 5018 SELRPN: 5018 atoms have been selected out of 5018 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 5018 SELRPN: 11 atoms have been selected out of 5018 SELRPN: 11 atoms have been selected out of 5018 SELRPN: 11 atoms have been selected out of 5018 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 5018 SELRPN: 9 atoms have been selected out of 5018 SELRPN: 9 atoms have been selected out of 5018 SELRPN: 9 atoms have been selected out of 5018 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 5018 SELRPN: 6 atoms have been selected out of 5018 SELRPN: 6 atoms have been selected out of 5018 SELRPN: 6 atoms have been selected out of 5018 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 5018 SELRPN: 6 atoms have been selected out of 5018 SELRPN: 6 atoms have been selected out of 5018 SELRPN: 6 atoms have been selected out of 5018 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 5018 SELRPN: 101 atoms have been selected out of 5018 SELRPN: 101 atoms have been selected out of 5018 SELRPN: 96 atoms have been selected out of 5018 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 5018 SELRPN: 101 atoms have been selected out of 5018 SELRPN: 101 atoms have been selected out of 5018 SELRPN: 101 atoms have been selected out of 5018 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 5018 SELRPN: 101 atoms have been selected out of 5018 SELRPN: 101 atoms have been selected out of 5018 SELRPN: 101 atoms have been selected out of 5018 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 5018 SELRPN: 101 atoms have been selected out of 5018 SELRPN: 101 atoms have been selected out of 5018 SELRPN: 101 atoms have been selected out of 5018 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 5018 SELRPN: 101 atoms have been selected out of 5018 SELRPN: 101 atoms have been selected out of 5018 SELRPN: 101 atoms have been selected out of 5018 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5018 atoms have been selected out of 5018 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5018 atoms have been selected out of 5018 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5018 atoms have been selected out of 5018 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= 15054 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 24.24487 12.44091 -7.73571 velocity [A/ps] : 0.01042 -0.01711 0.00369 ang. mom. [amu A/ps] : 216736.66876 203328.92768-214525.84926 kin. ener. [Kcal/mol] : 0.12440 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 24.24487 12.44091 -7.73571 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)=-9808.724 E(kin)=3710.677 temperature=248.080 | | Etotal =-13519.401 grad(E)=25.432 E(BOND)=1492.500 E(ANGL)=1161.014 | | E(DIHE)=2265.667 E(IMPR)=286.803 E(VDW )=968.426 E(ELEC)=-19737.257 | | E(HARM)=0.000 E(CDIH)=7.223 E(NCS )=0.000 E(NOE )=36.224 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 627755 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627946 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628290 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10191.763 E(kin)=3862.960 temperature=258.261 | | Etotal =-14054.724 grad(E)=23.982 E(BOND)=1423.113 E(ANGL)=1000.445 | | E(DIHE)=2247.786 E(IMPR)=203.183 E(VDW )=1001.763 E(ELEC)=-19975.797 | | E(HARM)=0.000 E(CDIH)=3.708 E(NCS )=0.000 E(NOE )=41.075 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9991.008 E(kin)=3789.273 temperature=253.335 | | Etotal =-13780.281 grad(E)=24.940 E(BOND)=1476.980 E(ANGL)=1077.128 | | E(DIHE)=2259.685 E(IMPR)=215.256 E(VDW )=969.034 E(ELEC)=-19824.415 | | E(HARM)=0.000 E(CDIH)=6.413 E(NCS )=0.000 E(NOE )=39.637 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=110.045 E(kin)=31.134 temperature=2.081 | | Etotal =118.482 grad(E)=0.342 E(BOND)=26.311 E(ANGL)=31.865 | | E(DIHE)=7.867 E(IMPR)=18.031 E(VDW )=26.698 E(ELEC)=84.674 | | E(HARM)=0.000 E(CDIH)=2.302 E(NCS )=0.000 E(NOE )=4.497 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 628484 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628981 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 629642 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10364.356 E(kin)=3737.764 temperature=249.891 | | Etotal =-14102.120 grad(E)=24.249 E(BOND)=1480.003 E(ANGL)=1028.972 | | E(DIHE)=2260.302 E(IMPR)=197.983 E(VDW )=1056.650 E(ELEC)=-20170.505 | | E(HARM)=0.000 E(CDIH)=5.753 E(NCS )=0.000 E(NOE )=38.723 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-10281.912 E(kin)=3757.804 temperature=251.231 | | Etotal =-14039.716 grad(E)=24.484 E(BOND)=1445.815 E(ANGL)=1038.556 | | E(DIHE)=2258.705 E(IMPR)=202.437 E(VDW )=1030.175 E(ELEC)=-20066.431 | | E(HARM)=0.000 E(CDIH)=5.830 E(NCS )=0.000 E(NOE )=45.198 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=49.704 E(kin)=28.707 temperature=1.919 | | Etotal =57.681 grad(E)=0.316 E(BOND)=28.142 E(ANGL)=23.303 | | E(DIHE)=10.462 E(IMPR)=13.076 E(VDW )=11.019 E(ELEC)=54.428 | | E(HARM)=0.000 E(CDIH)=1.492 E(NCS )=0.000 E(NOE )=6.248 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10136.460 E(kin)=3773.538 temperature=252.283 | | Etotal =-13909.998 grad(E)=24.712 E(BOND)=1461.398 E(ANGL)=1057.842 | | E(DIHE)=2259.195 E(IMPR)=208.847 E(VDW )=999.604 E(ELEC)=-19945.423 | | E(HARM)=0.000 E(CDIH)=6.122 E(NCS )=0.000 E(NOE )=42.418 | | 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 100 steps ----------------------- | E(kin)+E(total)=168.661 E(kin)=33.827 temperature=2.262 | | Etotal =159.716 grad(E)=0.401 E(BOND)=31.384 E(ANGL)=33.929 | | E(DIHE)=9.269 E(IMPR)=17.004 E(VDW )=36.765 E(ELEC)=140.389 | | E(HARM)=0.000 E(CDIH)=1.961 E(NCS )=0.000 E(NOE )=6.112 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 629989 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 630663 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 631524 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10392.693 E(kin)=3718.400 temperature=248.596 | | Etotal =-14111.093 grad(E)=24.294 E(BOND)=1472.842 E(ANGL)=1027.508 | | E(DIHE)=2264.762 E(IMPR)=186.817 E(VDW )=1133.121 E(ELEC)=-20250.442 | | E(HARM)=0.000 E(CDIH)=10.094 E(NCS )=0.000 E(NOE )=44.207 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10398.138 E(kin)=3742.497 temperature=250.207 | | Etotal =-14140.635 grad(E)=24.241 E(BOND)=1435.065 E(ANGL)=1035.056 | | E(DIHE)=2261.081 E(IMPR)=201.852 E(VDW )=1090.466 E(ELEC)=-20212.483 | | E(HARM)=0.000 E(CDIH)=4.875 E(NCS )=0.000 E(NOE )=43.453 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.524 E(kin)=23.469 temperature=1.569 | | Etotal =26.461 grad(E)=0.238 E(BOND)=30.792 E(ANGL)=26.202 | | E(DIHE)=4.062 E(IMPR)=8.043 E(VDW )=26.130 E(ELEC)=32.910 | | E(HARM)=0.000 E(CDIH)=2.289 E(NCS )=0.000 E(NOE )=2.163 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10223.686 E(kin)=3763.191 temperature=251.591 | | Etotal =-13986.877 grad(E)=24.555 E(BOND)=1452.620 E(ANGL)=1050.247 | | E(DIHE)=2259.824 E(IMPR)=206.515 E(VDW )=1029.892 E(ELEC)=-20034.443 | | E(HARM)=0.000 E(CDIH)=5.706 E(NCS )=0.000 E(NOE )=42.763 | | 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 150 steps ----------------------- | E(kin)+E(total)=185.190 E(kin)=34.067 temperature=2.278 | | Etotal =170.471 grad(E)=0.419 E(BOND)=33.567 E(ANGL)=33.342 | | E(DIHE)=7.973 E(IMPR)=15.006 E(VDW )=54.437 E(ELEC)=171.317 | | E(HARM)=0.000 E(CDIH)=2.158 E(NCS )=0.000 E(NOE )=5.168 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 632204 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 633251 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 633956 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 634874 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10471.715 E(kin)=3750.652 temperature=250.752 | | Etotal =-14222.367 grad(E)=24.219 E(BOND)=1466.821 E(ANGL)=1018.042 | | E(DIHE)=2245.773 E(IMPR)=204.661 E(VDW )=1138.536 E(ELEC)=-20339.607 | | E(HARM)=0.000 E(CDIH)=4.865 E(NCS )=0.000 E(NOE )=38.543 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10422.661 E(kin)=3750.247 temperature=250.725 | | Etotal =-14172.908 grad(E)=24.193 E(BOND)=1431.199 E(ANGL)=1027.825 | | E(DIHE)=2257.957 E(IMPR)=199.441 E(VDW )=1108.736 E(ELEC)=-20245.208 | | E(HARM)=0.000 E(CDIH)=5.734 E(NCS )=0.000 E(NOE )=41.408 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.944 E(kin)=14.411 temperature=0.963 | | Etotal =30.686 grad(E)=0.133 E(BOND)=28.137 E(ANGL)=22.202 | | E(DIHE)=8.816 E(IMPR)=6.517 E(VDW )=21.972 E(ELEC)=48.047 | | E(HARM)=0.000 E(CDIH)=2.486 E(NCS )=0.000 E(NOE )=3.654 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10273.430 E(kin)=3759.955 temperature=251.374 | | Etotal =-14033.385 grad(E)=24.465 E(BOND)=1447.265 E(ANGL)=1044.641 | | E(DIHE)=2259.357 E(IMPR)=204.746 E(VDW )=1049.603 E(ELEC)=-20087.134 | | E(HARM)=0.000 E(CDIH)=5.713 E(NCS )=0.000 E(NOE )=42.424 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=182.484 E(kin)=30.883 temperature=2.065 | | Etotal =168.877 grad(E)=0.400 E(BOND)=33.601 E(ANGL)=32.423 | | E(DIHE)=8.232 E(IMPR)=13.744 E(VDW )=59.235 E(ELEC)=175.836 | | E(HARM)=0.000 E(CDIH)=2.245 E(NCS )=0.000 E(NOE )=4.869 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 24.24487 12.44091 -7.73571 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 5018 SELRPN: 779 atoms have been selected out of 5018 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 5018 SELRPN: 779 atoms have been selected out of 5018 SELRPN: 779 atoms have been selected out of 5018 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5018 atoms have been selected out of 5018 SELRPN: 5018 atoms have been selected out of 5018 SELRPN: 5018 atoms have been selected out of 5018 SELRPN: 5018 atoms have been selected out of 5018 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 5018 SELRPN: 11 atoms have been selected out of 5018 SELRPN: 11 atoms have been selected out of 5018 SELRPN: 11 atoms have been selected out of 5018 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 5018 SELRPN: 9 atoms have been selected out of 5018 SELRPN: 9 atoms have been selected out of 5018 SELRPN: 9 atoms have been selected out of 5018 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 5018 SELRPN: 6 atoms have been selected out of 5018 SELRPN: 6 atoms have been selected out of 5018 SELRPN: 6 atoms have been selected out of 5018 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 5018 SELRPN: 6 atoms have been selected out of 5018 SELRPN: 6 atoms have been selected out of 5018 SELRPN: 6 atoms have been selected out of 5018 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 5018 SELRPN: 101 atoms have been selected out of 5018 SELRPN: 101 atoms have been selected out of 5018 SELRPN: 96 atoms have been selected out of 5018 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 5018 SELRPN: 101 atoms have been selected out of 5018 SELRPN: 101 atoms have been selected out of 5018 SELRPN: 101 atoms have been selected out of 5018 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 5018 SELRPN: 101 atoms have been selected out of 5018 SELRPN: 101 atoms have been selected out of 5018 SELRPN: 101 atoms have been selected out of 5018 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 5018 SELRPN: 101 atoms have been selected out of 5018 SELRPN: 101 atoms have been selected out of 5018 SELRPN: 101 atoms have been selected out of 5018 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 5018 SELRPN: 101 atoms have been selected out of 5018 SELRPN: 101 atoms have been selected out of 5018 SELRPN: 101 atoms have been selected out of 5018 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5018 atoms have been selected out of 5018 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5018 atoms have been selected out of 5018 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5018 atoms have been selected out of 5018 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= 15054 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 24.24487 12.44091 -7.73571 velocity [A/ps] : 0.00216 -0.01469 0.00072 ang. mom. [amu A/ps] : -17598.77538-158993.07236 58966.66916 kin. ener. [Kcal/mol] : 0.06628 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 24.24487 12.44091 -7.73571 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)=-10795.537 E(kin)=3352.198 temperature=224.114 | | Etotal =-14147.735 grad(E)=24.671 E(BOND)=1447.541 E(ANGL)=1049.932 | | E(DIHE)=2245.773 E(IMPR)=266.683 E(VDW )=1138.536 E(ELEC)=-20339.607 | | E(HARM)=0.000 E(CDIH)=4.865 E(NCS )=0.000 E(NOE )=38.543 | | 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 634842 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 634773 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11145.722 E(kin)=3396.314 temperature=227.063 | | Etotal =-14542.036 grad(E)=23.498 E(BOND)=1393.241 E(ANGL)=964.548 | | E(DIHE)=2263.476 E(IMPR)=190.509 E(VDW )=1032.392 E(ELEC)=-20426.334 | | E(HARM)=0.000 E(CDIH)=2.290 E(NCS )=0.000 E(NOE )=37.843 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11011.649 E(kin)=3408.643 temperature=227.887 | | Etotal =-14420.292 grad(E)=23.809 E(BOND)=1382.579 E(ANGL)=973.092 | | E(DIHE)=2262.673 E(IMPR)=192.205 E(VDW )=1046.314 E(ELEC)=-20323.428 | | E(HARM)=0.000 E(CDIH)=4.525 E(NCS )=0.000 E(NOE )=41.748 | | 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)=115.185 E(kin)=31.528 temperature=2.108 | | Etotal =101.187 grad(E)=0.265 E(BOND)=28.526 E(ANGL)=28.053 | | E(DIHE)=5.798 E(IMPR)=15.375 E(VDW )=37.875 E(ELEC)=45.394 | | E(HARM)=0.000 E(CDIH)=1.838 E(NCS )=0.000 E(NOE )=3.018 | | 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 634508 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 634397 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 634679 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11306.243 E(kin)=3359.395 temperature=224.595 | | Etotal =-14665.639 grad(E)=23.519 E(BOND)=1373.341 E(ANGL)=942.649 | | E(DIHE)=2260.447 E(IMPR)=195.745 E(VDW )=1192.761 E(ELEC)=-20688.022 | | E(HARM)=0.000 E(CDIH)=8.350 E(NCS )=0.000 E(NOE )=49.091 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11228.551 E(kin)=3384.977 temperature=226.305 | | Etotal =-14613.528 grad(E)=23.448 E(BOND)=1359.764 E(ANGL)=955.282 | | E(DIHE)=2266.376 E(IMPR)=196.384 E(VDW )=1149.454 E(ELEC)=-20588.135 | | E(HARM)=0.000 E(CDIH)=4.572 E(NCS )=0.000 E(NOE )=42.774 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.410 E(kin)=21.526 temperature=1.439 | | Etotal =50.670 grad(E)=0.174 E(BOND)=32.072 E(ANGL)=15.251 | | E(DIHE)=6.591 E(IMPR)=8.062 E(VDW )=51.796 E(ELEC)=97.274 | | E(HARM)=0.000 E(CDIH)=1.484 E(NCS )=0.000 E(NOE )=4.361 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11120.100 E(kin)=3396.810 temperature=227.096 | | Etotal =-14516.910 grad(E)=23.628 E(BOND)=1371.172 E(ANGL)=964.187 | | E(DIHE)=2264.525 E(IMPR)=194.294 E(VDW )=1097.884 E(ELEC)=-20455.781 | | E(HARM)=0.000 E(CDIH)=4.549 E(NCS )=0.000 E(NOE )=42.261 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=139.711 E(kin)=29.474 temperature=1.970 | | Etotal =125.452 grad(E)=0.288 E(BOND)=32.424 E(ANGL)=24.271 | | E(DIHE)=6.477 E(IMPR)=12.452 E(VDW )=68.689 E(ELEC)=152.574 | | E(HARM)=0.000 E(CDIH)=1.670 E(NCS )=0.000 E(NOE )=3.785 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 635382 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 635797 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 636319 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11371.855 E(kin)=3383.596 temperature=226.213 | | Etotal =-14755.451 grad(E)=23.187 E(BOND)=1330.259 E(ANGL)=935.147 | | E(DIHE)=2260.483 E(IMPR)=205.401 E(VDW )=1196.130 E(ELEC)=-20730.745 | | E(HARM)=0.000 E(CDIH)=4.842 E(NCS )=0.000 E(NOE )=43.031 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11319.642 E(kin)=3373.515 temperature=225.539 | | Etotal =-14693.157 grad(E)=23.291 E(BOND)=1352.368 E(ANGL)=942.295 | | E(DIHE)=2263.516 E(IMPR)=191.160 E(VDW )=1193.464 E(ELEC)=-20687.160 | | E(HARM)=0.000 E(CDIH)=5.293 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.233 E(kin)=21.880 temperature=1.463 | | Etotal =38.194 grad(E)=0.126 E(BOND)=27.840 E(ANGL)=16.561 | | E(DIHE)=4.004 E(IMPR)=8.780 E(VDW )=12.561 E(ELEC)=44.396 | | E(HARM)=0.000 E(CDIH)=1.127 E(NCS )=0.000 E(NOE )=3.837 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11186.614 E(kin)=3389.045 temperature=226.577 | | Etotal =-14575.659 grad(E)=23.516 E(BOND)=1364.904 E(ANGL)=956.890 | | E(DIHE)=2264.188 E(IMPR)=193.249 E(VDW )=1129.744 E(ELEC)=-20532.908 | | E(HARM)=0.000 E(CDIH)=4.797 E(NCS )=0.000 E(NOE )=43.477 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=148.688 E(kin)=29.314 temperature=1.960 | | Etotal =133.721 grad(E)=0.293 E(BOND)=32.215 E(ANGL)=24.303 | | E(DIHE)=5.792 E(IMPR)=11.457 E(VDW )=72.306 E(ELEC)=167.550 | | E(HARM)=0.000 E(CDIH)=1.551 E(NCS )=0.000 E(NOE )=4.173 | | 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 636866 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 637462 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 638196 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11381.314 E(kin)=3354.684 temperature=224.280 | | Etotal =-14735.998 grad(E)=23.210 E(BOND)=1353.474 E(ANGL)=944.163 | | E(DIHE)=2251.946 E(IMPR)=192.517 E(VDW )=1221.476 E(ELEC)=-20750.122 | | E(HARM)=0.000 E(CDIH)=7.061 E(NCS )=0.000 E(NOE )=43.488 | | 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)=-11362.404 E(kin)=3366.102 temperature=225.043 | | Etotal =-14728.506 grad(E)=23.234 E(BOND)=1358.040 E(ANGL)=938.141 | | E(DIHE)=2265.138 E(IMPR)=187.897 E(VDW )=1200.394 E(ELEC)=-20729.006 | | E(HARM)=0.000 E(CDIH)=7.609 E(NCS )=0.000 E(NOE )=43.282 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.733 E(kin)=22.345 temperature=1.494 | | Etotal =23.829 grad(E)=0.172 E(BOND)=28.643 E(ANGL)=19.826 | | E(DIHE)=6.331 E(IMPR)=7.257 E(VDW )=16.687 E(ELEC)=31.075 | | E(HARM)=0.000 E(CDIH)=1.662 E(NCS )=0.000 E(NOE )=3.200 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11230.561 E(kin)=3383.309 temperature=226.194 | | Etotal =-14613.871 grad(E)=23.445 E(BOND)=1363.188 E(ANGL)=952.203 | | E(DIHE)=2264.426 E(IMPR)=191.911 E(VDW )=1147.406 E(ELEC)=-20581.932 | | E(HARM)=0.000 E(CDIH)=5.500 E(NCS )=0.000 E(NOE )=43.428 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=149.680 E(kin)=29.462 temperature=1.970 | | Etotal =133.915 grad(E)=0.294 E(BOND)=31.501 E(ANGL)=24.641 | | E(DIHE)=5.945 E(IMPR)=10.816 E(VDW )=70.190 E(ELEC)=168.839 | | E(HARM)=0.000 E(CDIH)=1.995 E(NCS )=0.000 E(NOE )=3.953 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 24.24487 12.44091 -7.73571 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 5018 SELRPN: 779 atoms have been selected out of 5018 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 5018 SELRPN: 779 atoms have been selected out of 5018 SELRPN: 779 atoms have been selected out of 5018 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5018 atoms have been selected out of 5018 SELRPN: 5018 atoms have been selected out of 5018 SELRPN: 5018 atoms have been selected out of 5018 SELRPN: 5018 atoms have been selected out of 5018 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 5018 SELRPN: 11 atoms have been selected out of 5018 SELRPN: 11 atoms have been selected out of 5018 SELRPN: 11 atoms have been selected out of 5018 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 5018 SELRPN: 9 atoms have been selected out of 5018 SELRPN: 9 atoms have been selected out of 5018 SELRPN: 9 atoms have been selected out of 5018 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 5018 SELRPN: 6 atoms have been selected out of 5018 SELRPN: 6 atoms have been selected out of 5018 SELRPN: 6 atoms have been selected out of 5018 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 5018 SELRPN: 6 atoms have been selected out of 5018 SELRPN: 6 atoms have been selected out of 5018 SELRPN: 6 atoms have been selected out of 5018 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 5018 SELRPN: 101 atoms have been selected out of 5018 SELRPN: 101 atoms have been selected out of 5018 SELRPN: 96 atoms have been selected out of 5018 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 5018 SELRPN: 101 atoms have been selected out of 5018 SELRPN: 101 atoms have been selected out of 5018 SELRPN: 101 atoms have been selected out of 5018 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 5018 SELRPN: 101 atoms have been selected out of 5018 SELRPN: 101 atoms have been selected out of 5018 SELRPN: 101 atoms have been selected out of 5018 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 5018 SELRPN: 101 atoms have been selected out of 5018 SELRPN: 101 atoms have been selected out of 5018 SELRPN: 101 atoms have been selected out of 5018 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 5018 SELRPN: 101 atoms have been selected out of 5018 SELRPN: 101 atoms have been selected out of 5018 SELRPN: 101 atoms have been selected out of 5018 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5018 atoms have been selected out of 5018 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5018 atoms have been selected out of 5018 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5018 atoms have been selected out of 5018 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= 15054 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 24.24487 12.44091 -7.73571 velocity [A/ps] : 0.00192 0.03296 -0.01110 ang. mom. [amu A/ps] : -53224.50033 131178.40880 15982.10427 kin. ener. [Kcal/mol] : 0.36375 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 24.24487 12.44091 -7.73571 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)=-11763.800 E(kin)=2943.685 temperature=196.802 | | Etotal =-14707.485 grad(E)=23.326 E(BOND)=1335.202 E(ANGL)=975.826 | | E(DIHE)=2251.946 E(IMPR)=207.639 E(VDW )=1221.476 E(ELEC)=-20750.122 | | E(HARM)=0.000 E(CDIH)=7.061 E(NCS )=0.000 E(NOE )=43.488 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 638882 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 639025 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12089.899 E(kin)=3036.745 temperature=203.024 | | Etotal =-15126.644 grad(E)=22.362 E(BOND)=1290.805 E(ANGL)=862.806 | | E(DIHE)=2240.872 E(IMPR)=165.824 E(VDW )=1208.539 E(ELEC)=-20947.303 | | E(HARM)=0.000 E(CDIH)=5.797 E(NCS )=0.000 E(NOE )=46.015 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11952.431 E(kin)=3033.579 temperature=202.812 | | Etotal =-14986.010 grad(E)=22.511 E(BOND)=1310.123 E(ANGL)=887.809 | | E(DIHE)=2250.725 E(IMPR)=176.113 E(VDW )=1201.400 E(ELEC)=-20864.072 | | E(HARM)=0.000 E(CDIH)=6.808 E(NCS )=0.000 E(NOE )=45.083 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=100.397 E(kin)=29.157 temperature=1.949 | | Etotal =92.433 grad(E)=0.246 E(BOND)=24.046 E(ANGL)=22.927 | | E(DIHE)=3.750 E(IMPR)=11.302 E(VDW )=15.581 E(ELEC)=61.763 | | E(HARM)=0.000 E(CDIH)=1.735 E(NCS )=0.000 E(NOE )=4.961 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 639085 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 639550 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 640135 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12203.189 E(kin)=2980.404 temperature=199.257 | | Etotal =-15183.593 grad(E)=22.190 E(BOND)=1284.597 E(ANGL)=869.910 | | E(DIHE)=2253.599 E(IMPR)=170.627 E(VDW )=1270.696 E(ELEC)=-21085.817 | | E(HARM)=0.000 E(CDIH)=4.286 E(NCS )=0.000 E(NOE )=48.510 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12166.738 E(kin)=3003.704 temperature=200.815 | | Etotal =-15170.441 grad(E)=22.127 E(BOND)=1290.291 E(ANGL)=859.406 | | E(DIHE)=2252.293 E(IMPR)=170.114 E(VDW )=1259.804 E(ELEC)=-21050.003 | | E(HARM)=0.000 E(CDIH)=4.389 E(NCS )=0.000 E(NOE )=43.264 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.760 E(kin)=25.986 temperature=1.737 | | Etotal =40.736 grad(E)=0.238 E(BOND)=20.549 E(ANGL)=14.101 | | E(DIHE)=5.552 E(IMPR)=7.337 E(VDW )=16.150 E(ELEC)=49.451 | | E(HARM)=0.000 E(CDIH)=1.299 E(NCS )=0.000 E(NOE )=4.690 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12059.584 E(kin)=3018.641 temperature=201.813 | | Etotal =-15078.226 grad(E)=22.319 E(BOND)=1300.207 E(ANGL)=873.608 | | E(DIHE)=2251.509 E(IMPR)=173.114 E(VDW )=1230.602 E(ELEC)=-20957.038 | | E(HARM)=0.000 E(CDIH)=5.598 E(NCS )=0.000 E(NOE )=44.174 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=131.280 E(kin)=31.398 temperature=2.099 | | Etotal =116.642 grad(E)=0.309 E(BOND)=24.466 E(ANGL)=23.747 | | E(DIHE)=4.802 E(IMPR)=9.989 E(VDW )=33.235 E(ELEC)=108.501 | | E(HARM)=0.000 E(CDIH)=1.952 E(NCS )=0.000 E(NOE )=4.912 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 640882 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 641783 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 642720 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12215.574 E(kin)=3008.204 temperature=201.116 | | Etotal =-15223.778 grad(E)=21.917 E(BOND)=1302.122 E(ANGL)=850.344 | | E(DIHE)=2245.370 E(IMPR)=174.477 E(VDW )=1293.932 E(ELEC)=-21139.587 | | E(HARM)=0.000 E(CDIH)=6.582 E(NCS )=0.000 E(NOE )=42.982 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12201.645 E(kin)=2993.485 temperature=200.132 | | Etotal =-15195.130 grad(E)=22.066 E(BOND)=1277.430 E(ANGL)=857.493 | | E(DIHE)=2251.695 E(IMPR)=176.597 E(VDW )=1282.515 E(ELEC)=-21089.722 | | E(HARM)=0.000 E(CDIH)=5.582 E(NCS )=0.000 E(NOE )=43.279 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.154 E(kin)=17.549 temperature=1.173 | | Etotal =18.995 grad(E)=0.160 E(BOND)=20.335 E(ANGL)=14.402 | | E(DIHE)=3.892 E(IMPR)=8.419 E(VDW )=8.501 E(ELEC)=19.607 | | E(HARM)=0.000 E(CDIH)=1.335 E(NCS )=0.000 E(NOE )=3.021 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-12106.938 E(kin)=3010.256 temperature=201.253 | | Etotal =-15117.194 grad(E)=22.235 E(BOND)=1292.615 E(ANGL)=868.236 | | E(DIHE)=2251.571 E(IMPR)=174.275 E(VDW )=1247.906 E(ELEC)=-21001.266 | | E(HARM)=0.000 E(CDIH)=5.593 E(NCS )=0.000 E(NOE )=43.875 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=126.457 E(kin)=30.008 temperature=2.006 | | Etotal =110.578 grad(E)=0.294 E(BOND)=25.537 E(ANGL)=22.423 | | E(DIHE)=4.520 E(IMPR)=9.636 E(VDW )=36.869 E(ELEC)=109.036 | | E(HARM)=0.000 E(CDIH)=1.771 E(NCS )=0.000 E(NOE )=4.394 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 643810 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 644788 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12333.122 E(kin)=2998.898 temperature=200.493 | | Etotal =-15332.020 grad(E)=21.653 E(BOND)=1291.595 E(ANGL)=839.395 | | E(DIHE)=2246.321 E(IMPR)=183.990 E(VDW )=1234.049 E(ELEC)=-21173.437 | | E(HARM)=0.000 E(CDIH)=6.573 E(NCS )=0.000 E(NOE )=39.493 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12283.965 E(kin)=3005.649 temperature=200.945 | | Etotal =-15289.614 grad(E)=21.943 E(BOND)=1274.508 E(ANGL)=840.090 | | E(DIHE)=2253.616 E(IMPR)=169.749 E(VDW )=1282.737 E(ELEC)=-21157.678 | | E(HARM)=0.000 E(CDIH)=5.024 E(NCS )=0.000 E(NOE )=42.340 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.025 E(kin)=16.033 temperature=1.072 | | Etotal =37.870 grad(E)=0.161 E(BOND)=15.157 E(ANGL)=11.321 | | E(DIHE)=3.073 E(IMPR)=5.152 E(VDW )=20.269 E(ELEC)=25.615 | | E(HARM)=0.000 E(CDIH)=1.396 E(NCS )=0.000 E(NOE )=2.090 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12151.195 E(kin)=3009.104 temperature=201.176 | | Etotal =-15160.299 grad(E)=22.162 E(BOND)=1288.088 E(ANGL)=861.200 | | E(DIHE)=2252.082 E(IMPR)=173.143 E(VDW )=1256.614 E(ELEC)=-21040.369 | | E(HARM)=0.000 E(CDIH)=5.450 E(NCS )=0.000 E(NOE )=43.492 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=135.094 E(kin)=27.269 temperature=1.823 | | Etotal =122.896 grad(E)=0.296 E(BOND)=24.658 E(ANGL)=23.615 | | E(DIHE)=4.297 E(IMPR)=8.950 E(VDW )=36.738 E(ELEC)=116.909 | | E(HARM)=0.000 E(CDIH)=1.703 E(NCS )=0.000 E(NOE )=4.002 | | E(COUP)=0.000 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] : 24.24487 12.44091 -7.73571 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 5018 SELRPN: 779 atoms have been selected out of 5018 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 5018 SELRPN: 779 atoms have been selected out of 5018 SELRPN: 779 atoms have been selected out of 5018 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5018 atoms have been selected out of 5018 SELRPN: 5018 atoms have been selected out of 5018 SELRPN: 5018 atoms have been selected out of 5018 SELRPN: 5018 atoms have been selected out of 5018 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 5018 SELRPN: 11 atoms have been selected out of 5018 SELRPN: 11 atoms have been selected out of 5018 SELRPN: 11 atoms have been selected out of 5018 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 5018 SELRPN: 9 atoms have been selected out of 5018 SELRPN: 9 atoms have been selected out of 5018 SELRPN: 9 atoms have been selected out of 5018 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 5018 SELRPN: 6 atoms have been selected out of 5018 SELRPN: 6 atoms have been selected out of 5018 SELRPN: 6 atoms have been selected out of 5018 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 5018 SELRPN: 6 atoms have been selected out of 5018 SELRPN: 6 atoms have been selected out of 5018 SELRPN: 6 atoms have been selected out of 5018 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 5018 SELRPN: 101 atoms have been selected out of 5018 SELRPN: 101 atoms have been selected out of 5018 SELRPN: 96 atoms have been selected out of 5018 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 5018 SELRPN: 101 atoms have been selected out of 5018 SELRPN: 101 atoms have been selected out of 5018 SELRPN: 101 atoms have been selected out of 5018 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 5018 SELRPN: 101 atoms have been selected out of 5018 SELRPN: 101 atoms have been selected out of 5018 SELRPN: 101 atoms have been selected out of 5018 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 5018 SELRPN: 101 atoms have been selected out of 5018 SELRPN: 101 atoms have been selected out of 5018 SELRPN: 101 atoms have been selected out of 5018 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 5018 SELRPN: 101 atoms have been selected out of 5018 SELRPN: 101 atoms have been selected out of 5018 SELRPN: 101 atoms have been selected out of 5018 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5018 atoms have been selected out of 5018 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5018 atoms have been selected out of 5018 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5018 atoms have been selected out of 5018 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= 15054 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 24.24487 12.44091 -7.73571 velocity [A/ps] : 0.01043 0.02342 -0.01171 ang. mom. [amu A/ps] : -39067.08482-105014.55672 -81110.21146 kin. ener. [Kcal/mol] : 0.23818 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 24.24487 12.44091 -7.73571 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)=-12729.757 E(kin)=2582.863 temperature=172.679 | | Etotal =-15312.620 grad(E)=21.732 E(BOND)=1275.100 E(ANGL)=866.968 | | E(DIHE)=2246.321 E(IMPR)=192.311 E(VDW )=1234.049 E(ELEC)=-21173.437 | | E(HARM)=0.000 E(CDIH)=6.573 E(NCS )=0.000 E(NOE )=39.493 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 645460 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 646142 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13049.919 E(kin)=2632.638 temperature=176.007 | | Etotal =-15682.557 grad(E)=20.677 E(BOND)=1238.812 E(ANGL)=785.165 | | E(DIHE)=2246.182 E(IMPR)=149.109 E(VDW )=1337.821 E(ELEC)=-21478.274 | | E(HARM)=0.000 E(CDIH)=3.698 E(NCS )=0.000 E(NOE )=34.930 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12929.351 E(kin)=2657.401 temperature=177.662 | | Etotal =-15586.752 grad(E)=20.785 E(BOND)=1212.739 E(ANGL)=794.981 | | E(DIHE)=2246.214 E(IMPR)=159.877 E(VDW )=1256.374 E(ELEC)=-21302.459 | | E(HARM)=0.000 E(CDIH)=5.235 E(NCS )=0.000 E(NOE )=40.287 | | 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)=108.930 E(kin)=29.247 temperature=1.955 | | Etotal =95.286 grad(E)=0.254 E(BOND)=29.344 E(ANGL)=25.181 | | E(DIHE)=2.595 E(IMPR)=9.859 E(VDW )=38.250 E(ELEC)=101.479 | | E(HARM)=0.000 E(CDIH)=1.433 E(NCS )=0.000 E(NOE )=2.472 | | 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 646646 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 647105 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 647812 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13161.102 E(kin)=2634.674 temperature=176.143 | | Etotal =-15795.776 grad(E)=20.205 E(BOND)=1161.189 E(ANGL)=771.687 | | E(DIHE)=2249.776 E(IMPR)=156.744 E(VDW )=1349.794 E(ELEC)=-21534.546 | | E(HARM)=0.000 E(CDIH)=4.462 E(NCS )=0.000 E(NOE )=45.118 | | 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)=-13107.184 E(kin)=2630.966 temperature=175.895 | | Etotal =-15738.150 grad(E)=20.452 E(BOND)=1199.040 E(ANGL)=774.633 | | E(DIHE)=2250.116 E(IMPR)=160.689 E(VDW )=1351.027 E(ELEC)=-21519.749 | | E(HARM)=0.000 E(CDIH)=4.519 E(NCS )=0.000 E(NOE )=41.576 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.920 E(kin)=14.930 temperature=0.998 | | Etotal =42.139 grad(E)=0.131 E(BOND)=26.856 E(ANGL)=15.064 | | E(DIHE)=3.101 E(IMPR)=8.876 E(VDW )=8.266 E(ELEC)=46.408 | | E(HARM)=0.000 E(CDIH)=1.096 E(NCS )=0.000 E(NOE )=4.550 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13018.268 E(kin)=2644.183 temperature=176.779 | | Etotal =-15662.451 grad(E)=20.619 E(BOND)=1205.889 E(ANGL)=784.807 | | E(DIHE)=2248.165 E(IMPR)=160.283 E(VDW )=1303.701 E(ELEC)=-21411.104 | | E(HARM)=0.000 E(CDIH)=4.877 E(NCS )=0.000 E(NOE )=40.932 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=120.979 E(kin)=26.718 temperature=1.786 | | Etotal =105.631 grad(E)=0.261 E(BOND)=28.949 E(ANGL)=23.109 | | E(DIHE)=3.462 E(IMPR)=9.389 E(VDW )=54.823 E(ELEC)=134.274 | | E(HARM)=0.000 E(CDIH)=1.325 E(NCS )=0.000 E(NOE )=3.718 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 648993 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 649684 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13128.398 E(kin)=2629.950 temperature=175.827 | | Etotal =-15758.348 grad(E)=20.579 E(BOND)=1174.404 E(ANGL)=776.206 | | E(DIHE)=2227.925 E(IMPR)=163.518 E(VDW )=1398.303 E(ELEC)=-21545.678 | | E(HARM)=0.000 E(CDIH)=4.341 E(NCS )=0.000 E(NOE )=42.633 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13151.937 E(kin)=2613.776 temperature=174.746 | | Etotal =-15765.713 grad(E)=20.390 E(BOND)=1194.287 E(ANGL)=767.643 | | E(DIHE)=2246.816 E(IMPR)=158.458 E(VDW )=1366.575 E(ELEC)=-21545.212 | | E(HARM)=0.000 E(CDIH)=4.779 E(NCS )=0.000 E(NOE )=40.941 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.650 E(kin)=16.294 temperature=1.089 | | Etotal =20.643 grad(E)=0.121 E(BOND)=26.192 E(ANGL)=14.130 | | E(DIHE)=8.738 E(IMPR)=7.700 E(VDW )=25.825 E(ELEC)=27.479 | | E(HARM)=0.000 E(CDIH)=1.268 E(NCS )=0.000 E(NOE )=3.443 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13062.824 E(kin)=2634.048 temperature=176.101 | | Etotal =-15696.871 grad(E)=20.542 E(BOND)=1202.022 E(ANGL)=779.086 | | E(DIHE)=2247.715 E(IMPR)=159.675 E(VDW )=1324.659 E(ELEC)=-21455.807 | | E(HARM)=0.000 E(CDIH)=4.844 E(NCS )=0.000 E(NOE )=40.935 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=117.430 E(kin)=27.746 temperature=1.855 | | Etotal =99.751 grad(E)=0.249 E(BOND)=28.588 E(ANGL)=22.091 | | E(DIHE)=5.817 E(IMPR)=8.904 E(VDW )=55.718 E(ELEC)=127.547 | | E(HARM)=0.000 E(CDIH)=1.307 E(NCS )=0.000 E(NOE )=3.629 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 651050 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 652335 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 653880 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13190.391 E(kin)=2617.282 temperature=174.980 | | Etotal =-15807.673 grad(E)=20.445 E(BOND)=1171.722 E(ANGL)=799.865 | | E(DIHE)=2241.521 E(IMPR)=157.876 E(VDW )=1341.917 E(ELEC)=-21571.512 | | E(HARM)=0.000 E(CDIH)=5.677 E(NCS )=0.000 E(NOE )=45.260 | | 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)=-13161.810 E(kin)=2625.159 temperature=175.507 | | Etotal =-15786.969 grad(E)=20.367 E(BOND)=1196.555 E(ANGL)=780.841 | | E(DIHE)=2238.184 E(IMPR)=158.598 E(VDW )=1358.204 E(ELEC)=-21566.191 | | E(HARM)=0.000 E(CDIH)=5.010 E(NCS )=0.000 E(NOE )=41.830 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.267 E(kin)=18.163 temperature=1.214 | | Etotal =24.952 grad(E)=0.156 E(BOND)=27.110 E(ANGL)=14.971 | | E(DIHE)=2.983 E(IMPR)=8.144 E(VDW )=10.857 E(ELEC)=30.288 | | E(HARM)=0.000 E(CDIH)=1.267 E(NCS )=0.000 E(NOE )=3.064 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13087.571 E(kin)=2631.825 temperature=175.953 | | Etotal =-15719.396 grad(E)=20.499 E(BOND)=1200.655 E(ANGL)=779.525 | | E(DIHE)=2245.332 E(IMPR)=159.406 E(VDW )=1333.045 E(ELEC)=-21483.403 | | E(HARM)=0.000 E(CDIH)=4.886 E(NCS )=0.000 E(NOE )=41.159 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=110.738 E(kin)=25.975 temperature=1.737 | | Etotal =95.605 grad(E)=0.242 E(BOND)=28.325 E(ANGL)=20.558 | | E(DIHE)=6.681 E(IMPR)=8.732 E(VDW )=50.684 E(ELEC)=121.306 | | E(HARM)=0.000 E(CDIH)=1.299 E(NCS )=0.000 E(NOE )=3.518 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 24.24487 12.44091 -7.73571 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 5018 SELRPN: 779 atoms have been selected out of 5018 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 5018 SELRPN: 779 atoms have been selected out of 5018 SELRPN: 779 atoms have been selected out of 5018 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5018 atoms have been selected out of 5018 SELRPN: 5018 atoms have been selected out of 5018 SELRPN: 5018 atoms have been selected out of 5018 SELRPN: 5018 atoms have been selected out of 5018 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 5018 SELRPN: 11 atoms have been selected out of 5018 SELRPN: 11 atoms have been selected out of 5018 SELRPN: 11 atoms have been selected out of 5018 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 5018 SELRPN: 9 atoms have been selected out of 5018 SELRPN: 9 atoms have been selected out of 5018 SELRPN: 9 atoms have been selected out of 5018 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 5018 SELRPN: 6 atoms have been selected out of 5018 SELRPN: 6 atoms have been selected out of 5018 SELRPN: 6 atoms have been selected out of 5018 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 5018 SELRPN: 6 atoms have been selected out of 5018 SELRPN: 6 atoms have been selected out of 5018 SELRPN: 6 atoms have been selected out of 5018 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 5018 SELRPN: 101 atoms have been selected out of 5018 SELRPN: 101 atoms have been selected out of 5018 SELRPN: 96 atoms have been selected out of 5018 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 5018 SELRPN: 101 atoms have been selected out of 5018 SELRPN: 101 atoms have been selected out of 5018 SELRPN: 101 atoms have been selected out of 5018 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 5018 SELRPN: 101 atoms have been selected out of 5018 SELRPN: 101 atoms have been selected out of 5018 SELRPN: 101 atoms have been selected out of 5018 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 5018 SELRPN: 101 atoms have been selected out of 5018 SELRPN: 101 atoms have been selected out of 5018 SELRPN: 101 atoms have been selected out of 5018 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 5018 SELRPN: 101 atoms have been selected out of 5018 SELRPN: 101 atoms have been selected out of 5018 SELRPN: 101 atoms have been selected out of 5018 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5018 atoms have been selected out of 5018 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5018 atoms have been selected out of 5018 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5018 atoms have been selected out of 5018 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= 15054 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 24.24487 12.44091 -7.73571 velocity [A/ps] : 0.02124 0.00119 0.00748 ang. mom. [amu A/ps] : 89137.43044 158690.82196 124015.30780 kin. ener. [Kcal/mol] : 0.15246 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 24.24487 12.44091 -7.73571 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)=-13504.359 E(kin)=2276.835 temperature=152.219 | | Etotal =-15781.194 grad(E)=20.581 E(BOND)=1163.494 E(ANGL)=827.321 | | E(DIHE)=2241.521 E(IMPR)=165.127 E(VDW )=1341.917 E(ELEC)=-21571.512 | | E(HARM)=0.000 E(CDIH)=5.677 E(NCS )=0.000 E(NOE )=45.260 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 653849 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 654046 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13909.650 E(kin)=2251.076 temperature=150.497 | | Etotal =-16160.727 grad(E)=19.406 E(BOND)=1104.374 E(ANGL)=695.679 | | E(DIHE)=2238.695 E(IMPR)=155.314 E(VDW )=1407.170 E(ELEC)=-21804.753 | | E(HARM)=0.000 E(CDIH)=2.847 E(NCS )=0.000 E(NOE )=39.946 | | 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)=-13765.220 E(kin)=2292.881 temperature=153.292 | | Etotal =-16058.102 grad(E)=19.555 E(BOND)=1134.838 E(ANGL)=728.536 | | E(DIHE)=2244.005 E(IMPR)=152.187 E(VDW )=1362.167 E(ELEC)=-21724.813 | | E(HARM)=0.000 E(CDIH)=5.568 E(NCS )=0.000 E(NOE )=39.409 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=124.562 E(kin)=31.860 temperature=2.130 | | Etotal =102.946 grad(E)=0.320 E(BOND)=20.121 E(ANGL)=27.829 | | E(DIHE)=3.629 E(IMPR)=7.423 E(VDW )=16.500 E(ELEC)=78.506 | | E(HARM)=0.000 E(CDIH)=1.447 E(NCS )=0.000 E(NOE )=1.838 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 654029 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 654446 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13986.057 E(kin)=2234.265 temperature=149.373 | | Etotal =-16220.322 grad(E)=19.281 E(BOND)=1104.297 E(ANGL)=701.894 | | E(DIHE)=2246.594 E(IMPR)=150.807 E(VDW )=1439.389 E(ELEC)=-21912.816 | | E(HARM)=0.000 E(CDIH)=3.813 E(NCS )=0.000 E(NOE )=45.700 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13944.299 E(kin)=2252.206 temperature=150.573 | | Etotal =-16196.505 grad(E)=19.170 E(BOND)=1114.419 E(ANGL)=703.447 | | E(DIHE)=2248.353 E(IMPR)=149.911 E(VDW )=1406.594 E(ELEC)=-21862.506 | | E(HARM)=0.000 E(CDIH)=4.087 E(NCS )=0.000 E(NOE )=39.190 | | 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)=33.194 E(kin)=17.039 temperature=1.139 | | Etotal =37.785 grad(E)=0.159 E(BOND)=14.440 E(ANGL)=10.288 | | E(DIHE)=4.371 E(IMPR)=7.186 E(VDW )=16.359 E(ELEC)=28.417 | | E(HARM)=0.000 E(CDIH)=1.070 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 100 steps ----------------------------- | E(kin)+E(total)=-13854.760 E(kin)=2272.544 temperature=151.933 | | Etotal =-16127.303 grad(E)=19.363 E(BOND)=1124.629 E(ANGL)=715.992 | | E(DIHE)=2246.179 E(IMPR)=151.049 E(VDW )=1384.380 E(ELEC)=-21793.659 | | E(HARM)=0.000 E(CDIH)=4.828 E(NCS )=0.000 E(NOE )=39.299 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=127.774 E(kin)=32.654 temperature=2.183 | | Etotal =103.931 grad(E)=0.317 E(BOND)=20.271 E(ANGL)=24.444 | | E(DIHE)=4.568 E(IMPR)=7.394 E(VDW )=27.629 E(ELEC)=90.693 | | E(HARM)=0.000 E(CDIH)=1.472 E(NCS )=0.000 E(NOE )=2.460 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 655009 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 655691 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14016.633 E(kin)=2258.636 temperature=151.003 | | Etotal =-16275.269 grad(E)=19.062 E(BOND)=1082.302 E(ANGL)=708.059 | | E(DIHE)=2252.706 E(IMPR)=150.878 E(VDW )=1512.922 E(ELEC)=-22022.332 | | E(HARM)=0.000 E(CDIH)=4.972 E(NCS )=0.000 E(NOE )=35.223 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14017.863 E(kin)=2247.770 temperature=150.276 | | Etotal =-16265.633 grad(E)=19.016 E(BOND)=1112.663 E(ANGL)=696.544 | | E(DIHE)=2249.103 E(IMPR)=145.409 E(VDW )=1474.854 E(ELEC)=-21989.073 | | E(HARM)=0.000 E(CDIH)=4.711 E(NCS )=0.000 E(NOE )=40.156 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.644 E(kin)=12.644 temperature=0.845 | | Etotal =14.488 grad(E)=0.085 E(BOND)=12.961 E(ANGL)=9.007 | | E(DIHE)=3.519 E(IMPR)=5.024 E(VDW )=29.564 E(ELEC)=36.359 | | E(HARM)=0.000 E(CDIH)=0.972 E(NCS )=0.000 E(NOE )=2.460 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13909.127 E(kin)=2264.286 temperature=151.380 | | Etotal =-16173.413 grad(E)=19.247 E(BOND)=1120.640 E(ANGL)=709.509 | | E(DIHE)=2247.154 E(IMPR)=149.169 E(VDW )=1414.538 E(ELEC)=-21858.797 | | E(HARM)=0.000 E(CDIH)=4.789 E(NCS )=0.000 E(NOE )=39.585 | | 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)=129.874 E(kin)=30.009 temperature=2.006 | | Etotal =107.347 grad(E)=0.310 E(BOND)=19.020 E(ANGL)=22.570 | | E(DIHE)=4.465 E(IMPR)=7.206 E(VDW )=51.179 E(ELEC)=120.042 | | E(HARM)=0.000 E(CDIH)=1.328 E(NCS )=0.000 E(NOE )=2.493 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 656666 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 657559 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 658406 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14041.762 E(kin)=2264.273 temperature=151.380 | | Etotal =-16306.035 grad(E)=18.963 E(BOND)=1113.483 E(ANGL)=689.826 | | E(DIHE)=2247.797 E(IMPR)=140.481 E(VDW )=1475.188 E(ELEC)=-22013.179 | | E(HARM)=0.000 E(CDIH)=3.805 E(NCS )=0.000 E(NOE )=36.565 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14038.401 E(kin)=2246.909 temperature=150.219 | | Etotal =-16285.310 grad(E)=18.984 E(BOND)=1109.987 E(ANGL)=688.490 | | E(DIHE)=2249.017 E(IMPR)=143.594 E(VDW )=1489.416 E(ELEC)=-22007.123 | | E(HARM)=0.000 E(CDIH)=4.416 E(NCS )=0.000 E(NOE )=36.893 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.497 E(kin)=12.682 temperature=0.848 | | Etotal =12.186 grad(E)=0.110 E(BOND)=13.827 E(ANGL)=9.870 | | E(DIHE)=2.623 E(IMPR)=5.359 E(VDW )=15.770 E(ELEC)=18.750 | | E(HARM)=0.000 E(CDIH)=0.904 E(NCS )=0.000 E(NOE )=2.039 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-13941.446 E(kin)=2259.942 temperature=151.090 | | Etotal =-16201.387 grad(E)=19.181 E(BOND)=1117.977 E(ANGL)=704.254 | | E(DIHE)=2247.620 E(IMPR)=147.775 E(VDW )=1433.258 E(ELEC)=-21895.879 | | E(HARM)=0.000 E(CDIH)=4.696 E(NCS )=0.000 E(NOE )=38.912 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=125.690 E(kin)=27.789 temperature=1.858 | | Etotal =105.011 grad(E)=0.297 E(BOND)=18.450 E(ANGL)=22.119 | | E(DIHE)=4.162 E(IMPR)=7.208 E(VDW )=55.479 E(ELEC)=122.558 | | E(HARM)=0.000 E(CDIH)=1.246 E(NCS )=0.000 E(NOE )=2.657 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 24.24487 12.44091 -7.73571 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 5018 SELRPN: 779 atoms have been selected out of 5018 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 5018 SELRPN: 779 atoms have been selected out of 5018 SELRPN: 779 atoms have been selected out of 5018 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5018 atoms have been selected out of 5018 SELRPN: 5018 atoms have been selected out of 5018 SELRPN: 5018 atoms have been selected out of 5018 SELRPN: 5018 atoms have been selected out of 5018 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 5018 SELRPN: 11 atoms have been selected out of 5018 SELRPN: 11 atoms have been selected out of 5018 SELRPN: 11 atoms have been selected out of 5018 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 5018 SELRPN: 9 atoms have been selected out of 5018 SELRPN: 9 atoms have been selected out of 5018 SELRPN: 9 atoms have been selected out of 5018 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 5018 SELRPN: 6 atoms have been selected out of 5018 SELRPN: 6 atoms have been selected out of 5018 SELRPN: 6 atoms have been selected out of 5018 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 5018 SELRPN: 6 atoms have been selected out of 5018 SELRPN: 6 atoms have been selected out of 5018 SELRPN: 6 atoms have been selected out of 5018 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 5018 SELRPN: 101 atoms have been selected out of 5018 SELRPN: 101 atoms have been selected out of 5018 SELRPN: 96 atoms have been selected out of 5018 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 5018 SELRPN: 101 atoms have been selected out of 5018 SELRPN: 101 atoms have been selected out of 5018 SELRPN: 101 atoms have been selected out of 5018 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 5018 SELRPN: 101 atoms have been selected out of 5018 SELRPN: 101 atoms have been selected out of 5018 SELRPN: 101 atoms have been selected out of 5018 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 5018 SELRPN: 101 atoms have been selected out of 5018 SELRPN: 101 atoms have been selected out of 5018 SELRPN: 101 atoms have been selected out of 5018 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 5018 SELRPN: 101 atoms have been selected out of 5018 SELRPN: 101 atoms have been selected out of 5018 SELRPN: 101 atoms have been selected out of 5018 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5018 atoms have been selected out of 5018 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5018 atoms have been selected out of 5018 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5018 atoms have been selected out of 5018 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= 15054 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 24.24487 12.44091 -7.73571 velocity [A/ps] : 0.00036 -0.01066 -0.01180 ang. mom. [amu A/ps] : 65939.39387-120021.61496 -50606.11123 kin. ener. [Kcal/mol] : 0.07592 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 24.24487 12.44091 -7.73571 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)=-14384.493 E(kin)=1892.139 temperature=126.500 | | Etotal =-16276.632 grad(E)=19.152 E(BOND)=1113.483 E(ANGL)=713.354 | | E(DIHE)=2247.797 E(IMPR)=146.355 E(VDW )=1475.188 E(ELEC)=-22013.179 | | E(HARM)=0.000 E(CDIH)=3.805 E(NCS )=0.000 E(NOE )=36.565 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 658528 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 658975 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14795.368 E(kin)=1881.272 temperature=125.774 | | Etotal =-16676.640 grad(E)=17.817 E(BOND)=1051.674 E(ANGL)=625.818 | | E(DIHE)=2238.926 E(IMPR)=132.221 E(VDW )=1560.593 E(ELEC)=-22329.625 | | E(HARM)=0.000 E(CDIH)=5.069 E(NCS )=0.000 E(NOE )=38.684 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14636.899 E(kin)=1919.714 temperature=128.344 | | Etotal =-16556.613 grad(E)=17.990 E(BOND)=1054.642 E(ANGL)=629.337 | | E(DIHE)=2245.665 E(IMPR)=136.054 E(VDW )=1509.625 E(ELEC)=-22175.834 | | E(HARM)=0.000 E(CDIH)=5.172 E(NCS )=0.000 E(NOE )=38.727 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=126.326 E(kin)=24.463 temperature=1.635 | | Etotal =108.348 grad(E)=0.379 E(BOND)=21.023 E(ANGL)=20.519 | | E(DIHE)=3.249 E(IMPR)=5.112 E(VDW )=23.899 E(ELEC)=96.986 | | E(HARM)=0.000 E(CDIH)=1.102 E(NCS )=0.000 E(NOE )=2.041 | | 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 659194 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 659344 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14860.477 E(kin)=1852.346 temperature=123.840 | | Etotal =-16712.823 grad(E)=17.581 E(BOND)=1041.787 E(ANGL)=615.975 | | E(DIHE)=2238.749 E(IMPR)=125.937 E(VDW )=1604.962 E(ELEC)=-22386.597 | | E(HARM)=0.000 E(CDIH)=4.667 E(NCS )=0.000 E(NOE )=41.696 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14839.968 E(kin)=1876.528 temperature=125.457 | | Etotal =-16716.496 grad(E)=17.527 E(BOND)=1039.350 E(ANGL)=600.453 | | E(DIHE)=2241.397 E(IMPR)=132.095 E(VDW )=1609.428 E(ELEC)=-22383.608 | | E(HARM)=0.000 E(CDIH)=3.948 E(NCS )=0.000 E(NOE )=40.441 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.650 E(kin)=12.655 temperature=0.846 | | Etotal =21.399 grad(E)=0.163 E(BOND)=21.362 E(ANGL)=12.430 | | E(DIHE)=2.857 E(IMPR)=4.976 E(VDW )=21.884 E(ELEC)=35.303 | | E(HARM)=0.000 E(CDIH)=0.745 E(NCS )=0.000 E(NOE )=1.905 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14738.433 E(kin)=1898.121 temperature=126.900 | | Etotal =-16636.554 grad(E)=17.759 E(BOND)=1046.996 E(ANGL)=614.895 | | E(DIHE)=2243.531 E(IMPR)=134.074 E(VDW )=1559.527 E(ELEC)=-22279.721 | | E(HARM)=0.000 E(CDIH)=4.560 E(NCS )=0.000 E(NOE )=39.584 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=136.098 E(kin)=29.078 temperature=1.944 | | Etotal =111.755 grad(E)=0.372 E(BOND)=22.530 E(ANGL)=22.279 | | E(DIHE)=3.730 E(IMPR)=5.419 E(VDW )=54.911 E(ELEC)=126.960 | | E(HARM)=0.000 E(CDIH)=1.122 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 659645 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 659902 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 660338 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14890.587 E(kin)=1878.878 temperature=125.614 | | Etotal =-16769.465 grad(E)=17.256 E(BOND)=996.203 E(ANGL)=588.843 | | E(DIHE)=2246.626 E(IMPR)=134.351 E(VDW )=1494.615 E(ELEC)=-22273.099 | | E(HARM)=0.000 E(CDIH)=4.416 E(NCS )=0.000 E(NOE )=38.580 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14887.521 E(kin)=1873.888 temperature=125.280 | | Etotal =-16761.409 grad(E)=17.416 E(BOND)=1033.090 E(ANGL)=600.447 | | E(DIHE)=2247.166 E(IMPR)=129.264 E(VDW )=1568.930 E(ELEC)=-22380.967 | | E(HARM)=0.000 E(CDIH)=3.557 E(NCS )=0.000 E(NOE )=37.103 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.681 E(kin)=12.327 temperature=0.824 | | Etotal =17.796 grad(E)=0.124 E(BOND)=19.082 E(ANGL)=12.898 | | E(DIHE)=4.030 E(IMPR)=5.406 E(VDW )=44.577 E(ELEC)=46.043 | | E(HARM)=0.000 E(CDIH)=0.778 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 150 steps ----------------------------- | E(kin)+E(total)=-14788.129 E(kin)=1890.043 temperature=126.360 | | Etotal =-16678.173 grad(E)=17.645 E(BOND)=1042.361 E(ANGL)=610.079 | | E(DIHE)=2244.743 E(IMPR)=132.471 E(VDW )=1562.661 E(ELEC)=-22313.470 | | E(HARM)=0.000 E(CDIH)=4.225 E(NCS )=0.000 E(NOE )=38.757 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=131.879 E(kin)=27.292 temperature=1.825 | | Etotal =109.068 grad(E)=0.352 E(BOND)=22.422 E(ANGL)=20.802 | | E(DIHE)=4.198 E(IMPR)=5.870 E(VDW )=51.886 E(ELEC)=117.177 | | E(HARM)=0.000 E(CDIH)=1.125 E(NCS )=0.000 E(NOE )=2.974 | | 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 660709 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 661406 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14874.726 E(kin)=1862.495 temperature=124.518 | | Etotal =-16737.221 grad(E)=17.621 E(BOND)=1011.461 E(ANGL)=598.346 | | E(DIHE)=2240.379 E(IMPR)=126.805 E(VDW )=1575.926 E(ELEC)=-22338.736 | | E(HARM)=0.000 E(CDIH)=5.706 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)=-14879.088 E(kin)=1867.713 temperature=124.867 | | Etotal =-16746.801 grad(E)=17.458 E(BOND)=1031.385 E(ANGL)=600.312 | | E(DIHE)=2244.298 E(IMPR)=129.024 E(VDW )=1526.093 E(ELEC)=-22322.712 | | E(HARM)=0.000 E(CDIH)=5.356 E(NCS )=0.000 E(NOE )=39.441 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.713 E(kin)=13.752 temperature=0.919 | | Etotal =13.759 grad(E)=0.097 E(BOND)=21.743 E(ANGL)=11.713 | | E(DIHE)=3.464 E(IMPR)=5.160 E(VDW )=24.813 E(ELEC)=36.840 | | E(HARM)=0.000 E(CDIH)=0.784 E(NCS )=0.000 E(NOE )=1.714 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-14810.869 E(kin)=1884.461 temperature=125.987 | | Etotal =-16695.330 grad(E)=17.598 E(BOND)=1039.617 E(ANGL)=607.637 | | E(DIHE)=2244.632 E(IMPR)=131.609 E(VDW )=1553.519 E(ELEC)=-22315.780 | | E(HARM)=0.000 E(CDIH)=4.508 E(NCS )=0.000 E(NOE )=38.928 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=120.873 E(kin)=26.446 temperature=1.768 | | Etotal =99.259 grad(E)=0.319 E(BOND)=22.756 E(ANGL)=19.410 | | E(DIHE)=4.032 E(IMPR)=5.893 E(VDW )=49.232 E(ELEC)=103.214 | | E(HARM)=0.000 E(CDIH)=1.158 E(NCS )=0.000 E(NOE )=2.730 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 24.24487 12.44091 -7.73571 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 5018 SELRPN: 779 atoms have been selected out of 5018 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 5018 SELRPN: 779 atoms have been selected out of 5018 SELRPN: 779 atoms have been selected out of 5018 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5018 atoms have been selected out of 5018 SELRPN: 5018 atoms have been selected out of 5018 SELRPN: 5018 atoms have been selected out of 5018 SELRPN: 5018 atoms have been selected out of 5018 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 5018 SELRPN: 11 atoms have been selected out of 5018 SELRPN: 11 atoms have been selected out of 5018 SELRPN: 11 atoms have been selected out of 5018 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 5018 SELRPN: 9 atoms have been selected out of 5018 SELRPN: 9 atoms have been selected out of 5018 SELRPN: 9 atoms have been selected out of 5018 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 5018 SELRPN: 6 atoms have been selected out of 5018 SELRPN: 6 atoms have been selected out of 5018 SELRPN: 6 atoms have been selected out of 5018 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 5018 SELRPN: 6 atoms have been selected out of 5018 SELRPN: 6 atoms have been selected out of 5018 SELRPN: 6 atoms have been selected out of 5018 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 5018 SELRPN: 101 atoms have been selected out of 5018 SELRPN: 101 atoms have been selected out of 5018 SELRPN: 96 atoms have been selected out of 5018 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 5018 SELRPN: 101 atoms have been selected out of 5018 SELRPN: 101 atoms have been selected out of 5018 SELRPN: 101 atoms have been selected out of 5018 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 5018 SELRPN: 101 atoms have been selected out of 5018 SELRPN: 101 atoms have been selected out of 5018 SELRPN: 101 atoms have been selected out of 5018 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 5018 SELRPN: 101 atoms have been selected out of 5018 SELRPN: 101 atoms have been selected out of 5018 SELRPN: 101 atoms have been selected out of 5018 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 5018 SELRPN: 101 atoms have been selected out of 5018 SELRPN: 101 atoms have been selected out of 5018 SELRPN: 101 atoms have been selected out of 5018 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5018 atoms have been selected out of 5018 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5018 atoms have been selected out of 5018 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5018 atoms have been selected out of 5018 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= 15054 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 24.24487 12.44091 -7.73571 velocity [A/ps] : -0.00194 -0.01226 0.00338 ang. mom. [amu A/ps] : 9197.94305 -31462.65104 5617.96009 kin. ener. [Kcal/mol] : 0.04962 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 24.24487 12.44091 -7.73571 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)=-15252.153 E(kin)=1465.351 temperature=97.967 | | Etotal =-16717.505 grad(E)=17.735 E(BOND)=1011.461 E(ANGL)=618.063 | | E(DIHE)=2240.379 E(IMPR)=126.805 E(VDW )=1575.926 E(ELEC)=-22338.736 | | E(HARM)=0.000 E(CDIH)=5.706 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 | ------------------------------------------------------------------------------- NBONDS: found 661697 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 661925 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15624.334 E(kin)=1520.428 temperature=101.649 | | Etotal =-17144.762 grad(E)=15.891 E(BOND)=925.784 E(ANGL)=536.077 | | E(DIHE)=2246.574 E(IMPR)=113.324 E(VDW )=1590.728 E(ELEC)=-22596.021 | | E(HARM)=0.000 E(CDIH)=3.272 E(NCS )=0.000 E(NOE )=35.500 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15467.220 E(kin)=1541.922 temperature=103.086 | | Etotal =-17009.142 grad(E)=16.318 E(BOND)=969.954 E(ANGL)=554.068 | | E(DIHE)=2243.721 E(IMPR)=118.137 E(VDW )=1548.000 E(ELEC)=-22485.049 | | E(HARM)=0.000 E(CDIH)=4.208 E(NCS )=0.000 E(NOE )=37.820 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=114.266 E(kin)=25.100 temperature=1.678 | | Etotal =103.090 grad(E)=0.374 E(BOND)=24.167 E(ANGL)=22.430 | | E(DIHE)=2.507 E(IMPR)=8.175 E(VDW )=20.179 E(ELEC)=78.541 | | E(HARM)=0.000 E(CDIH)=0.874 E(NCS )=0.000 E(NOE )=1.510 | | 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 662564 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 663247 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15703.036 E(kin)=1494.140 temperature=99.892 | | Etotal =-17197.176 grad(E)=15.718 E(BOND)=941.215 E(ANGL)=509.609 | | E(DIHE)=2247.056 E(IMPR)=113.426 E(VDW )=1702.450 E(ELEC)=-22753.636 | | E(HARM)=0.000 E(CDIH)=4.522 E(NCS )=0.000 E(NOE )=38.181 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15685.898 E(kin)=1504.530 temperature=100.586 | | Etotal =-17190.428 grad(E)=15.769 E(BOND)=950.915 E(ANGL)=523.698 | | E(DIHE)=2241.141 E(IMPR)=113.817 E(VDW )=1668.131 E(ELEC)=-22731.049 | | E(HARM)=0.000 E(CDIH)=3.632 E(NCS )=0.000 E(NOE )=39.287 | | 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)=25.210 E(kin)=15.885 temperature=1.062 | | Etotal =21.794 grad(E)=0.171 E(BOND)=14.064 E(ANGL)=14.117 | | E(DIHE)=2.772 E(IMPR)=3.426 E(VDW )=30.911 E(ELEC)=44.702 | | E(HARM)=0.000 E(CDIH)=0.931 E(NCS )=0.000 E(NOE )=3.659 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-15576.559 E(kin)=1523.226 temperature=101.836 | | Etotal =-17099.785 grad(E)=16.044 E(BOND)=960.434 E(ANGL)=538.883 | | E(DIHE)=2242.431 E(IMPR)=115.977 E(VDW )=1608.065 E(ELEC)=-22608.049 | | E(HARM)=0.000 E(CDIH)=3.920 E(NCS )=0.000 E(NOE )=38.554 | | 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 100 steps ----------------------- | E(kin)+E(total)=137.117 E(kin)=28.120 temperature=1.880 | | Etotal =117.335 grad(E)=0.400 E(BOND)=21.944 E(ANGL)=24.120 | | E(DIHE)=2.941 E(IMPR)=6.629 E(VDW )=65.492 E(ELEC)=138.609 | | E(HARM)=0.000 E(CDIH)=0.948 E(NCS )=0.000 E(NOE )=2.893 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 663747 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 663820 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15722.454 E(kin)=1506.383 temperature=100.710 | | Etotal =-17228.837 grad(E)=15.442 E(BOND)=920.083 E(ANGL)=530.765 | | E(DIHE)=2245.756 E(IMPR)=111.881 E(VDW )=1689.524 E(ELEC)=-22773.092 | | E(HARM)=0.000 E(CDIH)=4.888 E(NCS )=0.000 E(NOE )=41.357 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15717.819 E(kin)=1498.446 temperature=100.180 | | Etotal =-17216.266 grad(E)=15.672 E(BOND)=950.115 E(ANGL)=513.565 | | E(DIHE)=2241.062 E(IMPR)=113.703 E(VDW )=1704.671 E(ELEC)=-22782.395 | | E(HARM)=0.000 E(CDIH)=3.598 E(NCS )=0.000 E(NOE )=39.416 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.472 E(kin)=9.596 temperature=0.642 | | Etotal =9.201 grad(E)=0.131 E(BOND)=19.276 E(ANGL)=11.555 | | E(DIHE)=2.861 E(IMPR)=4.973 E(VDW )=4.771 E(ELEC)=19.269 | | E(HARM)=0.000 E(CDIH)=0.776 E(NCS )=0.000 E(NOE )=3.643 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-15623.646 E(kin)=1514.966 temperature=101.284 | | Etotal =-17138.612 grad(E)=15.920 E(BOND)=956.995 E(ANGL)=530.444 | | E(DIHE)=2241.974 E(IMPR)=115.219 E(VDW )=1640.267 E(ELEC)=-22666.164 | | E(HARM)=0.000 E(CDIH)=3.812 E(NCS )=0.000 E(NOE )=38.841 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=130.301 E(kin)=26.349 temperature=1.762 | | Etotal =110.551 grad(E)=0.378 E(BOND)=21.646 E(ANGL)=23.975 | | E(DIHE)=2.985 E(IMPR)=6.220 E(VDW )=70.292 E(ELEC)=140.310 | | E(HARM)=0.000 E(CDIH)=0.907 E(NCS )=0.000 E(NOE )=3.189 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 663989 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 664461 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15705.956 E(kin)=1493.600 temperature=99.856 | | Etotal =-17199.556 grad(E)=15.699 E(BOND)=932.511 E(ANGL)=534.832 | | E(DIHE)=2237.385 E(IMPR)=115.546 E(VDW )=1599.731 E(ELEC)=-22656.550 | | E(HARM)=0.000 E(CDIH)=3.200 E(NCS )=0.000 E(NOE )=33.789 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15714.041 E(kin)=1493.524 temperature=99.851 | | Etotal =-17207.565 grad(E)=15.678 E(BOND)=943.469 E(ANGL)=518.326 | | E(DIHE)=2240.375 E(IMPR)=116.856 E(VDW )=1624.765 E(ELEC)=-22692.423 | | E(HARM)=0.000 E(CDIH)=4.116 E(NCS )=0.000 E(NOE )=36.952 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=3.935 E(kin)=8.868 temperature=0.593 | | Etotal =9.021 grad(E)=0.085 E(BOND)=16.170 E(ANGL)=8.881 | | E(DIHE)=2.878 E(IMPR)=4.205 E(VDW )=25.173 E(ELEC)=32.920 | | E(HARM)=0.000 E(CDIH)=0.691 E(NCS )=0.000 E(NOE )=1.679 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-15646.245 E(kin)=1509.606 temperature=100.926 | | Etotal =-17155.850 grad(E)=15.859 E(BOND)=953.613 E(ANGL)=527.414 | | E(DIHE)=2241.575 E(IMPR)=115.628 E(VDW )=1636.392 E(ELEC)=-22672.729 | | E(HARM)=0.000 E(CDIH)=3.888 E(NCS )=0.000 E(NOE )=38.369 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=119.456 E(kin)=25.032 temperature=1.674 | | Etotal =100.389 grad(E)=0.346 E(BOND)=21.239 E(ANGL)=21.871 | | E(DIHE)=3.039 E(IMPR)=5.826 E(VDW )=62.524 E(ELEC)=123.148 | | E(HARM)=0.000 E(CDIH)=0.868 E(NCS )=0.000 E(NOE )=3.000 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 24.24487 12.44091 -7.73571 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 5018 SELRPN: 779 atoms have been selected out of 5018 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 5018 SELRPN: 779 atoms have been selected out of 5018 SELRPN: 779 atoms have been selected out of 5018 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5018 atoms have been selected out of 5018 SELRPN: 5018 atoms have been selected out of 5018 SELRPN: 5018 atoms have been selected out of 5018 SELRPN: 5018 atoms have been selected out of 5018 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 5018 SELRPN: 11 atoms have been selected out of 5018 SELRPN: 11 atoms have been selected out of 5018 SELRPN: 11 atoms have been selected out of 5018 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 5018 SELRPN: 9 atoms have been selected out of 5018 SELRPN: 9 atoms have been selected out of 5018 SELRPN: 9 atoms have been selected out of 5018 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 5018 SELRPN: 6 atoms have been selected out of 5018 SELRPN: 6 atoms have been selected out of 5018 SELRPN: 6 atoms have been selected out of 5018 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 5018 SELRPN: 6 atoms have been selected out of 5018 SELRPN: 6 atoms have been selected out of 5018 SELRPN: 6 atoms have been selected out of 5018 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 5018 SELRPN: 101 atoms have been selected out of 5018 SELRPN: 101 atoms have been selected out of 5018 SELRPN: 96 atoms have been selected out of 5018 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 5018 SELRPN: 101 atoms have been selected out of 5018 SELRPN: 101 atoms have been selected out of 5018 SELRPN: 101 atoms have been selected out of 5018 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 5018 SELRPN: 101 atoms have been selected out of 5018 SELRPN: 101 atoms have been selected out of 5018 SELRPN: 101 atoms have been selected out of 5018 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 5018 SELRPN: 101 atoms have been selected out of 5018 SELRPN: 101 atoms have been selected out of 5018 SELRPN: 101 atoms have been selected out of 5018 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 5018 SELRPN: 101 atoms have been selected out of 5018 SELRPN: 101 atoms have been selected out of 5018 SELRPN: 101 atoms have been selected out of 5018 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5018 atoms have been selected out of 5018 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5018 atoms have been selected out of 5018 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5018 atoms have been selected out of 5018 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= 15054 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 24.24487 12.44091 -7.73571 velocity [A/ps] : -0.00834 0.00365 0.00283 ang. mom. [amu A/ps] : 21262.88642 43131.44652 -5426.28369 kin. ener. [Kcal/mol] : 0.02724 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 24.24487 12.44091 -7.73571 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)=-16076.446 E(kin)=1123.110 temperature=75.086 | | Etotal =-17199.556 grad(E)=15.699 E(BOND)=932.511 E(ANGL)=534.832 | | E(DIHE)=2237.385 E(IMPR)=115.546 E(VDW )=1599.731 E(ELEC)=-22656.550 | | E(HARM)=0.000 E(CDIH)=3.200 E(NCS )=0.000 E(NOE )=33.789 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 664393 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16461.419 E(kin)=1151.464 temperature=76.982 | | Etotal =-17612.883 grad(E)=13.772 E(BOND)=835.657 E(ANGL)=449.866 | | E(DIHE)=2237.030 E(IMPR)=97.447 E(VDW )=1676.695 E(ELEC)=-22947.722 | | E(HARM)=0.000 E(CDIH)=3.610 E(NCS )=0.000 E(NOE )=34.535 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16311.690 E(kin)=1169.168 temperature=78.166 | | Etotal =-17480.857 grad(E)=14.207 E(BOND)=875.710 E(ANGL)=461.342 | | E(DIHE)=2233.389 E(IMPR)=103.596 E(VDW )=1615.873 E(ELEC)=-22809.012 | | E(HARM)=0.000 E(CDIH)=3.592 E(NCS )=0.000 E(NOE )=34.652 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=116.878 E(kin)=23.942 temperature=1.601 | | Etotal =100.148 grad(E)=0.419 E(BOND)=17.889 E(ANGL)=18.141 | | E(DIHE)=4.372 E(IMPR)=6.187 E(VDW )=23.699 E(ELEC)=81.140 | | E(HARM)=0.000 E(CDIH)=0.965 E(NCS )=0.000 E(NOE )=2.439 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 664420 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 664765 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16538.864 E(kin)=1122.556 temperature=75.049 | | Etotal =-17661.420 grad(E)=13.484 E(BOND)=863.755 E(ANGL)=417.981 | | E(DIHE)=2235.895 E(IMPR)=100.029 E(VDW )=1744.815 E(ELEC)=-23062.854 | | E(HARM)=0.000 E(CDIH)=3.202 E(NCS )=0.000 E(NOE )=35.758 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16505.470 E(kin)=1130.350 temperature=75.570 | | Etotal =-17635.820 grad(E)=13.645 E(BOND)=862.511 E(ANGL)=436.217 | | E(DIHE)=2232.103 E(IMPR)=98.901 E(VDW )=1701.422 E(ELEC)=-23007.407 | | E(HARM)=0.000 E(CDIH)=3.186 E(NCS )=0.000 E(NOE )=37.249 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.914 E(kin)=10.645 temperature=0.712 | | Etotal =21.022 grad(E)=0.159 E(BOND)=13.522 E(ANGL)=10.783 | | E(DIHE)=2.487 E(IMPR)=4.467 E(VDW )=19.760 E(ELEC)=37.364 | | E(HARM)=0.000 E(CDIH)=0.764 E(NCS )=0.000 E(NOE )=1.651 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-16408.580 E(kin)=1149.759 temperature=76.868 | | Etotal =-17558.339 grad(E)=13.926 E(BOND)=869.110 E(ANGL)=448.780 | | E(DIHE)=2232.746 E(IMPR)=101.249 E(VDW )=1658.647 E(ELEC)=-22908.210 | | E(HARM)=0.000 E(CDIH)=3.389 E(NCS )=0.000 E(NOE )=35.950 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=128.126 E(kin)=26.832 temperature=1.794 | | Etotal =106.014 grad(E)=0.423 E(BOND)=17.175 E(ANGL)=19.507 | | E(DIHE)=3.615 E(IMPR)=5.885 E(VDW )=48.018 E(ELEC)=117.601 | | E(HARM)=0.000 E(CDIH)=0.893 E(NCS )=0.000 E(NOE )=2.454 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 664880 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16529.494 E(kin)=1143.027 temperature=76.418 | | Etotal =-17672.520 grad(E)=13.444 E(BOND)=857.428 E(ANGL)=434.196 | | E(DIHE)=2234.435 E(IMPR)=93.208 E(VDW )=1703.689 E(ELEC)=-23037.434 | | E(HARM)=0.000 E(CDIH)=3.378 E(NCS )=0.000 E(NOE )=38.578 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16529.712 E(kin)=1121.211 temperature=74.959 | | Etotal =-17650.923 grad(E)=13.578 E(BOND)=860.926 E(ANGL)=439.071 | | E(DIHE)=2234.081 E(IMPR)=94.391 E(VDW )=1733.397 E(ELEC)=-23052.379 | | E(HARM)=0.000 E(CDIH)=3.007 E(NCS )=0.000 E(NOE )=36.583 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.142 E(kin)=10.034 temperature=0.671 | | Etotal =10.406 grad(E)=0.131 E(BOND)=11.411 E(ANGL)=7.749 | | E(DIHE)=2.023 E(IMPR)=3.560 E(VDW )=8.614 E(ELEC)=17.438 | | E(HARM)=0.000 E(CDIH)=0.714 E(NCS )=0.000 E(NOE )=2.237 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-16448.957 E(kin)=1140.243 temperature=76.232 | | Etotal =-17589.200 grad(E)=13.810 E(BOND)=866.382 E(ANGL)=445.543 | | E(DIHE)=2233.191 E(IMPR)=98.963 E(VDW )=1683.564 E(ELEC)=-22956.266 | | E(HARM)=0.000 E(CDIH)=3.262 E(NCS )=0.000 E(NOE )=36.161 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=119.221 E(kin)=26.356 temperature=1.762 | | Etotal =97.127 grad(E)=0.390 E(BOND)=15.967 E(ANGL)=17.165 | | E(DIHE)=3.236 E(IMPR)=6.145 E(VDW )=52.948 E(ELEC)=118.069 | | E(HARM)=0.000 E(CDIH)=0.857 E(NCS )=0.000 E(NOE )=2.402 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 665359 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 665784 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16512.203 E(kin)=1113.195 temperature=74.423 | | Etotal =-17625.398 grad(E)=13.748 E(BOND)=875.197 E(ANGL)=461.459 | | E(DIHE)=2222.753 E(IMPR)=98.033 E(VDW )=1661.001 E(ELEC)=-22981.200 | | E(HARM)=0.000 E(CDIH)=3.238 E(NCS )=0.000 E(NOE )=34.122 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16523.050 E(kin)=1119.220 temperature=74.826 | | Etotal =-17642.270 grad(E)=13.584 E(BOND)=859.869 E(ANGL)=449.360 | | E(DIHE)=2227.509 E(IMPR)=94.061 E(VDW )=1671.609 E(ELEC)=-22984.067 | | E(HARM)=0.000 E(CDIH)=3.481 E(NCS )=0.000 E(NOE )=35.908 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.904 E(kin)=8.142 temperature=0.544 | | Etotal =11.113 grad(E)=0.100 E(BOND)=12.584 E(ANGL)=7.727 | | E(DIHE)=4.889 E(IMPR)=4.862 E(VDW )=12.492 E(ELEC)=22.226 | | E(HARM)=0.000 E(CDIH)=0.629 E(NCS )=0.000 E(NOE )=2.239 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-16467.480 E(kin)=1134.987 temperature=75.880 | | Etotal =-17602.468 grad(E)=13.753 E(BOND)=864.754 E(ANGL)=446.498 | | E(DIHE)=2231.770 E(IMPR)=97.737 E(VDW )=1680.575 E(ELEC)=-22963.216 | | E(HARM)=0.000 E(CDIH)=3.317 E(NCS )=0.000 E(NOE )=36.098 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=108.190 E(kin)=24.908 temperature=1.665 | | Etotal =87.374 grad(E)=0.355 E(BOND)=15.452 E(ANGL)=15.448 | | E(DIHE)=4.459 E(IMPR)=6.224 E(VDW )=46.567 E(ELEC)=103.555 | | E(HARM)=0.000 E(CDIH)=0.812 E(NCS )=0.000 E(NOE )=2.365 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 24.24487 12.44091 -7.73571 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 5018 SELRPN: 779 atoms have been selected out of 5018 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 5018 SELRPN: 779 atoms have been selected out of 5018 SELRPN: 779 atoms have been selected out of 5018 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5018 atoms have been selected out of 5018 SELRPN: 5018 atoms have been selected out of 5018 SELRPN: 5018 atoms have been selected out of 5018 SELRPN: 5018 atoms have been selected out of 5018 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 5018 SELRPN: 11 atoms have been selected out of 5018 SELRPN: 11 atoms have been selected out of 5018 SELRPN: 11 atoms have been selected out of 5018 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 5018 SELRPN: 9 atoms have been selected out of 5018 SELRPN: 9 atoms have been selected out of 5018 SELRPN: 9 atoms have been selected out of 5018 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 5018 SELRPN: 6 atoms have been selected out of 5018 SELRPN: 6 atoms have been selected out of 5018 SELRPN: 6 atoms have been selected out of 5018 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 5018 SELRPN: 6 atoms have been selected out of 5018 SELRPN: 6 atoms have been selected out of 5018 SELRPN: 6 atoms have been selected out of 5018 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 5018 SELRPN: 101 atoms have been selected out of 5018 SELRPN: 101 atoms have been selected out of 5018 SELRPN: 96 atoms have been selected out of 5018 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 5018 SELRPN: 101 atoms have been selected out of 5018 SELRPN: 101 atoms have been selected out of 5018 SELRPN: 101 atoms have been selected out of 5018 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 5018 SELRPN: 101 atoms have been selected out of 5018 SELRPN: 101 atoms have been selected out of 5018 SELRPN: 101 atoms have been selected out of 5018 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 5018 SELRPN: 101 atoms have been selected out of 5018 SELRPN: 101 atoms have been selected out of 5018 SELRPN: 101 atoms have been selected out of 5018 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 5018 SELRPN: 101 atoms have been selected out of 5018 SELRPN: 101 atoms have been selected out of 5018 SELRPN: 101 atoms have been selected out of 5018 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5018 atoms have been selected out of 5018 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5018 atoms have been selected out of 5018 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5018 atoms have been selected out of 5018 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= 15054 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 24.24487 12.44091 -7.73571 velocity [A/ps] : -0.00438 -0.01049 -0.00797 ang. mom. [amu A/ps] : -22381.19941 -5005.54625 -70771.93251 kin. ener. [Kcal/mol] : 0.05780 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 24.24487 12.44091 -7.73571 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)=-16877.421 E(kin)=747.977 temperature=50.007 | | Etotal =-17625.398 grad(E)=13.748 E(BOND)=875.197 E(ANGL)=461.459 | | E(DIHE)=2222.753 E(IMPR)=98.033 E(VDW )=1661.001 E(ELEC)=-22981.200 | | E(HARM)=0.000 E(CDIH)=3.238 E(NCS )=0.000 E(NOE )=34.122 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 666084 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-17291.069 E(kin)=758.958 temperature=50.741 | | Etotal =-18050.027 grad(E)=11.174 E(BOND)=781.474 E(ANGL)=357.785 | | E(DIHE)=2226.392 E(IMPR)=84.409 E(VDW )=1733.164 E(ELEC)=-23274.325 | | E(HARM)=0.000 E(CDIH)=2.645 E(NCS )=0.000 E(NOE )=38.430 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17140.435 E(kin)=798.246 temperature=53.367 | | Etotal =-17938.680 grad(E)=11.646 E(BOND)=790.437 E(ANGL)=376.619 | | E(DIHE)=2225.262 E(IMPR)=85.425 E(VDW )=1686.163 E(ELEC)=-23141.789 | | E(HARM)=0.000 E(CDIH)=3.086 E(NCS )=0.000 E(NOE )=36.118 | | 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 50 steps ----------------------- | E(kin)+E(total)=128.045 E(kin)=30.047 temperature=2.009 | | Etotal =106.112 grad(E)=0.589 E(BOND)=18.822 E(ANGL)=21.054 | | E(DIHE)=1.175 E(IMPR)=3.208 E(VDW )=20.662 E(ELEC)=87.980 | | E(HARM)=0.000 E(CDIH)=0.714 E(NCS )=0.000 E(NOE )=1.439 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 666633 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-17345.227 E(kin)=753.998 temperature=50.409 | | Etotal =-18099.225 grad(E)=10.631 E(BOND)=778.979 E(ANGL)=344.595 | | E(DIHE)=2228.317 E(IMPR)=81.209 E(VDW )=1787.139 E(ELEC)=-23356.955 | | E(HARM)=0.000 E(CDIH)=2.596 E(NCS )=0.000 E(NOE )=34.895 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17321.926 E(kin)=754.084 temperature=50.415 | | Etotal =-18076.010 grad(E)=11.017 E(BOND)=773.609 E(ANGL)=357.561 | | E(DIHE)=2226.631 E(IMPR)=80.632 E(VDW )=1781.743 E(ELEC)=-23333.911 | | E(HARM)=0.000 E(CDIH)=2.718 E(NCS )=0.000 E(NOE )=35.007 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.346 E(kin)=12.091 temperature=0.808 | | Etotal =18.653 grad(E)=0.337 E(BOND)=11.730 E(ANGL)=9.055 | | E(DIHE)=2.088 E(IMPR)=2.984 E(VDW )=16.021 E(ELEC)=30.119 | | E(HARM)=0.000 E(CDIH)=0.484 E(NCS )=0.000 E(NOE )=1.799 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-17231.180 E(kin)=776.165 temperature=51.891 | | Etotal =-18007.345 grad(E)=11.332 E(BOND)=782.023 E(ANGL)=367.090 | | E(DIHE)=2225.947 E(IMPR)=83.029 E(VDW )=1733.953 E(ELEC)=-23237.850 | | E(HARM)=0.000 E(CDIH)=2.902 E(NCS )=0.000 E(NOE )=35.562 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=128.648 E(kin)=31.813 temperature=2.127 | | Etotal =102.561 grad(E)=0.574 E(BOND)=17.797 E(ANGL)=18.800 | | E(DIHE)=1.827 E(IMPR)=3.917 E(VDW )=51.242 E(ELEC)=116.411 | | E(HARM)=0.000 E(CDIH)=0.637 E(NCS )=0.000 E(NOE )=1.721 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 667307 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 667808 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-17336.452 E(kin)=753.616 temperature=50.384 | | Etotal =-18090.068 grad(E)=10.865 E(BOND)=771.437 E(ANGL)=349.424 | | E(DIHE)=2228.526 E(IMPR)=78.024 E(VDW )=1769.079 E(ELEC)=-23325.938 | | E(HARM)=0.000 E(CDIH)=3.520 E(NCS )=0.000 E(NOE )=35.860 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-17345.349 E(kin)=747.041 temperature=49.944 | | Etotal =-18092.390 grad(E)=10.946 E(BOND)=771.061 E(ANGL)=352.462 | | E(DIHE)=2227.956 E(IMPR)=81.320 E(VDW )=1777.694 E(ELEC)=-23341.821 | | E(HARM)=0.000 E(CDIH)=3.082 E(NCS )=0.000 E(NOE )=35.857 | | 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 50 steps ----------------------- | E(kin)+E(total)=3.910 E(kin)=8.188 temperature=0.547 | | Etotal =9.523 grad(E)=0.200 E(BOND)=8.067 E(ANGL)=8.193 | | E(DIHE)=1.228 E(IMPR)=3.348 E(VDW )=3.274 E(ELEC)=11.382 | | E(HARM)=0.000 E(CDIH)=0.472 E(NCS )=0.000 E(NOE )=0.873 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-17269.237 E(kin)=766.457 temperature=51.242 | | Etotal =-18035.693 grad(E)=11.203 E(BOND)=778.369 E(ANGL)=362.214 | | E(DIHE)=2226.616 E(IMPR)=82.459 E(VDW )=1748.533 E(ELEC)=-23272.507 | | E(HARM)=0.000 E(CDIH)=2.962 E(NCS )=0.000 E(NOE )=35.661 | | 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 150 steps ----------------------- | E(kin)+E(total)=118.047 E(kin)=29.758 temperature=1.990 | | Etotal =93.005 grad(E)=0.516 E(BOND)=16.111 E(ANGL)=17.480 | | E(DIHE)=1.904 E(IMPR)=3.823 E(VDW )=46.682 E(ELEC)=107.144 | | E(HARM)=0.000 E(CDIH)=0.593 E(NCS )=0.000 E(NOE )=1.499 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 668552 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-17311.016 E(kin)=742.491 temperature=49.640 | | Etotal =-18053.507 grad(E)=11.270 E(BOND)=775.582 E(ANGL)=370.255 | | E(DIHE)=2222.724 E(IMPR)=86.030 E(VDW )=1710.698 E(ELEC)=-23256.787 | | E(HARM)=0.000 E(CDIH)=2.611 E(NCS )=0.000 E(NOE )=35.380 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17324.243 E(kin)=744.752 temperature=49.791 | | Etotal =-18068.995 grad(E)=11.034 E(BOND)=771.957 E(ANGL)=356.784 | | E(DIHE)=2225.832 E(IMPR)=82.770 E(VDW )=1731.851 E(ELEC)=-23275.662 | | E(HARM)=0.000 E(CDIH)=3.419 E(NCS )=0.000 E(NOE )=34.053 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.455 E(kin)=5.930 temperature=0.396 | | Etotal =10.187 grad(E)=0.131 E(BOND)=7.634 E(ANGL)=5.875 | | E(DIHE)=2.309 E(IMPR)=2.905 E(VDW )=15.167 E(ELEC)=20.806 | | E(HARM)=0.000 E(CDIH)=0.745 E(NCS )=0.000 E(NOE )=1.509 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-17282.988 E(kin)=761.031 temperature=50.879 | | Etotal =-18044.019 grad(E)=11.161 E(BOND)=776.766 E(ANGL)=360.856 | | E(DIHE)=2226.420 E(IMPR)=82.537 E(VDW )=1744.363 E(ELEC)=-23273.296 | | E(HARM)=0.000 E(CDIH)=3.076 E(NCS )=0.000 E(NOE )=35.259 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=105.055 E(kin)=27.591 temperature=1.845 | | Etotal =81.984 grad(E)=0.457 E(BOND)=14.729 E(ANGL)=15.599 | | E(DIHE)=2.041 E(IMPR)=3.618 E(VDW )=41.763 E(ELEC)=93.381 | | E(HARM)=0.000 E(CDIH)=0.665 E(NCS )=0.000 E(NOE )=1.655 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 24.24487 12.44091 -7.73571 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 5018 SELRPN: 779 atoms have been selected out of 5018 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 5018 SELRPN: 779 atoms have been selected out of 5018 SELRPN: 779 atoms have been selected out of 5018 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5018 atoms have been selected out of 5018 SELRPN: 5018 atoms have been selected out of 5018 SELRPN: 5018 atoms have been selected out of 5018 SELRPN: 5018 atoms have been selected out of 5018 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 5018 SELRPN: 11 atoms have been selected out of 5018 SELRPN: 11 atoms have been selected out of 5018 SELRPN: 11 atoms have been selected out of 5018 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 5018 SELRPN: 9 atoms have been selected out of 5018 SELRPN: 9 atoms have been selected out of 5018 SELRPN: 9 atoms have been selected out of 5018 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 5018 SELRPN: 6 atoms have been selected out of 5018 SELRPN: 6 atoms have been selected out of 5018 SELRPN: 6 atoms have been selected out of 5018 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 5018 SELRPN: 6 atoms have been selected out of 5018 SELRPN: 6 atoms have been selected out of 5018 SELRPN: 6 atoms have been selected out of 5018 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 5018 SELRPN: 101 atoms have been selected out of 5018 SELRPN: 101 atoms have been selected out of 5018 SELRPN: 96 atoms have been selected out of 5018 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 5018 SELRPN: 101 atoms have been selected out of 5018 SELRPN: 101 atoms have been selected out of 5018 SELRPN: 101 atoms have been selected out of 5018 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 5018 SELRPN: 101 atoms have been selected out of 5018 SELRPN: 101 atoms have been selected out of 5018 SELRPN: 101 atoms have been selected out of 5018 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 5018 SELRPN: 101 atoms have been selected out of 5018 SELRPN: 101 atoms have been selected out of 5018 SELRPN: 101 atoms have been selected out of 5018 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 5018 SELRPN: 101 atoms have been selected out of 5018 SELRPN: 101 atoms have been selected out of 5018 SELRPN: 101 atoms have been selected out of 5018 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5018 atoms have been selected out of 5018 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5018 atoms have been selected out of 5018 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5018 atoms have been selected out of 5018 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= 15054 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 24.24487 12.44091 -7.73571 velocity [A/ps] : 0.00010 -0.00609 -0.00353 ang. mom. [amu A/ps] : -42127.63780 77218.36538 45459.78330 kin. ener. [Kcal/mol] : 0.01485 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 24.24487 12.44091 -7.73571 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)=-17681.048 E(kin)=372.459 temperature=24.901 | | Etotal =-18053.507 grad(E)=11.270 E(BOND)=775.582 E(ANGL)=370.255 | | E(DIHE)=2222.724 E(IMPR)=86.030 E(VDW )=1710.698 E(ELEC)=-23256.787 | | E(HARM)=0.000 E(CDIH)=2.611 E(NCS )=0.000 E(NOE )=35.380 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 669603 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-18090.275 E(kin)=392.002 temperature=26.208 | | Etotal =-18482.277 grad(E)=7.737 E(BOND)=686.641 E(ANGL)=279.334 | | E(DIHE)=2221.650 E(IMPR)=65.430 E(VDW )=1777.327 E(ELEC)=-23551.391 | | E(HARM)=0.000 E(CDIH)=2.776 E(NCS )=0.000 E(NOE )=35.957 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17937.962 E(kin)=423.935 temperature=28.342 | | Etotal =-18361.897 grad(E)=8.491 E(BOND)=695.668 E(ANGL)=294.902 | | E(DIHE)=2221.379 E(IMPR)=71.534 E(VDW )=1717.860 E(ELEC)=-23399.318 | | E(HARM)=0.000 E(CDIH)=2.694 E(NCS )=0.000 E(NOE )=33.385 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=125.237 E(kin)=26.824 temperature=1.793 | | Etotal =104.448 grad(E)=0.728 E(BOND)=15.681 E(ANGL)=19.062 | | E(DIHE)=2.098 E(IMPR)=3.855 E(VDW )=27.470 E(ELEC)=93.230 | | E(HARM)=0.000 E(CDIH)=0.482 E(NCS )=0.000 E(NOE )=1.228 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 670273 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-18147.515 E(kin)=380.197 temperature=25.418 | | Etotal =-18527.712 grad(E)=7.278 E(BOND)=689.201 E(ANGL)=260.637 | | E(DIHE)=2220.530 E(IMPR)=70.719 E(VDW )=1867.097 E(ELEC)=-23671.555 | | E(HARM)=0.000 E(CDIH)=2.111 E(NCS )=0.000 E(NOE )=33.549 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18124.207 E(kin)=380.498 temperature=25.438 | | Etotal =-18504.705 grad(E)=7.612 E(BOND)=682.636 E(ANGL)=273.807 | | E(DIHE)=2222.154 E(IMPR)=67.585 E(VDW )=1839.535 E(ELEC)=-23627.464 | | E(HARM)=0.000 E(CDIH)=2.337 E(NCS )=0.000 E(NOE )=34.705 | | 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)=15.506 E(kin)=7.525 temperature=0.503 | | Etotal =15.599 grad(E)=0.267 E(BOND)=8.822 E(ANGL)=6.245 | | E(DIHE)=0.839 E(IMPR)=2.119 E(VDW )=26.062 E(ELEC)=39.237 | | E(HARM)=0.000 E(CDIH)=0.294 E(NCS )=0.000 E(NOE )=1.046 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-18031.085 E(kin)=402.216 temperature=26.890 | | Etotal =-18433.301 grad(E)=8.051 E(BOND)=689.152 E(ANGL)=284.355 | | E(DIHE)=2221.766 E(IMPR)=69.559 E(VDW )=1778.698 E(ELEC)=-23513.391 | | E(HARM)=0.000 E(CDIH)=2.515 E(NCS )=0.000 E(NOE )=34.045 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=128.974 E(kin)=29.322 temperature=1.960 | | Etotal =103.320 grad(E)=0.703 E(BOND)=14.294 E(ANGL)=17.675 | | E(DIHE)=1.644 E(IMPR)=3.685 E(VDW )=66.469 E(ELEC)=134.642 | | E(HARM)=0.000 E(CDIH)=0.437 E(NCS )=0.000 E(NOE )=1.318 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 670491 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-18140.464 E(kin)=375.262 temperature=25.088 | | Etotal =-18515.726 grad(E)=7.482 E(BOND)=679.017 E(ANGL)=266.662 | | E(DIHE)=2223.465 E(IMPR)=66.401 E(VDW )=1839.825 E(ELEC)=-23628.762 | | E(HARM)=0.000 E(CDIH)=1.980 E(NCS )=0.000 E(NOE )=35.685 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18148.292 E(kin)=373.109 temperature=24.944 | | Etotal =-18521.401 grad(E)=7.490 E(BOND)=680.030 E(ANGL)=269.305 | | E(DIHE)=2221.474 E(IMPR)=63.898 E(VDW )=1860.508 E(ELEC)=-23653.552 | | E(HARM)=0.000 E(CDIH)=2.153 E(NCS )=0.000 E(NOE )=34.782 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=3.003 E(kin)=5.465 temperature=0.365 | | Etotal =6.707 grad(E)=0.176 E(BOND)=7.315 E(ANGL)=4.423 | | E(DIHE)=0.809 E(IMPR)=2.074 E(VDW )=9.517 E(ELEC)=13.803 | | E(HARM)=0.000 E(CDIH)=0.343 E(NCS )=0.000 E(NOE )=0.552 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-18070.154 E(kin)=392.514 temperature=26.242 | | Etotal =-18462.668 grad(E)=7.864 E(BOND)=686.111 E(ANGL)=279.338 | | E(DIHE)=2221.669 E(IMPR)=67.672 E(VDW )=1805.968 E(ELEC)=-23560.111 | | E(HARM)=0.000 E(CDIH)=2.394 E(NCS )=0.000 E(NOE )=34.291 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=118.934 E(kin)=27.774 temperature=1.857 | | Etotal =94.109 grad(E)=0.640 E(BOND)=13.135 E(ANGL)=16.283 | | E(DIHE)=1.428 E(IMPR)=4.196 E(VDW )=66.805 E(ELEC)=128.509 | | E(HARM)=0.000 E(CDIH)=0.442 E(NCS )=0.000 E(NOE )=1.174 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 671021 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 671403 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-18118.158 E(kin)=366.980 temperature=24.535 | | Etotal =-18485.138 grad(E)=7.896 E(BOND)=684.631 E(ANGL)=282.860 | | E(DIHE)=2221.600 E(IMPR)=65.495 E(VDW )=1769.210 E(ELEC)=-23544.587 | | E(HARM)=0.000 E(CDIH)=1.771 E(NCS )=0.000 E(NOE )=33.883 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18130.381 E(kin)=371.230 temperature=24.819 | | Etotal =-18501.611 grad(E)=7.577 E(BOND)=679.889 E(ANGL)=273.427 | | E(DIHE)=2222.858 E(IMPR)=64.476 E(VDW )=1807.743 E(ELEC)=-23587.627 | | E(HARM)=0.000 E(CDIH)=2.408 E(NCS )=0.000 E(NOE )=35.214 | | 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 50 steps ----------------------- | E(kin)+E(total)=6.521 E(kin)=3.915 temperature=0.262 | | Etotal =7.834 grad(E)=0.134 E(BOND)=6.985 E(ANGL)=4.863 | | E(DIHE)=0.678 E(IMPR)=1.430 E(VDW )=19.179 E(ELEC)=25.976 | | E(HARM)=0.000 E(CDIH)=0.352 E(NCS )=0.000 E(NOE )=1.114 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-18085.211 E(kin)=387.193 temperature=25.886 | | Etotal =-18472.404 grad(E)=7.792 E(BOND)=684.556 E(ANGL)=277.860 | | E(DIHE)=2221.966 E(IMPR)=66.873 E(VDW )=1806.412 E(ELEC)=-23566.990 | | E(HARM)=0.000 E(CDIH)=2.398 E(NCS )=0.000 E(NOE )=34.522 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=106.300 E(kin)=25.832 temperature=1.727 | | Etotal =83.319 grad(E)=0.572 E(BOND)=12.201 E(ANGL)=14.536 | | E(DIHE)=1.382 E(IMPR)=3.954 E(VDW )=58.649 E(ELEC)=112.679 | | E(HARM)=0.000 E(CDIH)=0.422 E(NCS )=0.000 E(NOE )=1.227 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 24.24487 12.44091 -7.73571 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= 15054 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-18485.138 grad(E)=7.896 E(BOND)=684.631 E(ANGL)=282.860 | | E(DIHE)=2221.600 E(IMPR)=65.495 E(VDW )=1769.210 E(ELEC)=-23544.587 | | E(HARM)=0.000 E(CDIH)=1.771 E(NCS )=0.000 E(NOE )=33.883 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-18492.896 grad(E)=7.622 E(BOND)=681.027 E(ANGL)=279.325 | | E(DIHE)=2221.584 E(IMPR)=64.975 E(VDW )=1769.077 E(ELEC)=-23544.527 | | E(HARM)=0.000 E(CDIH)=1.763 E(NCS )=0.000 E(NOE )=33.881 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-18550.363 grad(E)=5.332 E(BOND)=653.406 E(ANGL)=253.804 | | E(DIHE)=2221.493 E(IMPR)=61.355 E(VDW )=1767.975 E(ELEC)=-23543.987 | | E(HARM)=0.000 E(CDIH)=1.733 E(NCS )=0.000 E(NOE )=33.859 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-18598.628 grad(E)=3.977 E(BOND)=623.677 E(ANGL)=237.021 | | E(DIHE)=2221.571 E(IMPR)=59.954 E(VDW )=1766.229 E(ELEC)=-23542.866 | | E(HARM)=0.000 E(CDIH)=1.954 E(NCS )=0.000 E(NOE )=33.831 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-18621.329 grad(E)=5.507 E(BOND)=603.479 E(ANGL)=230.105 | | E(DIHE)=2221.090 E(IMPR)=66.493 E(VDW )=1764.409 E(ELEC)=-23542.423 | | E(HARM)=0.000 E(CDIH)=1.589 E(NCS )=0.000 E(NOE )=33.928 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0000 ----------------------- | Etotal =-18622.388 grad(E)=4.498 E(BOND)=605.907 E(ANGL)=231.023 | | E(DIHE)=2221.162 E(IMPR)=61.766 E(VDW )=1764.701 E(ELEC)=-23542.499 | | E(HARM)=0.000 E(CDIH)=1.643 E(NCS )=0.000 E(NOE )=33.909 | | 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= 7 ------ stepsize= 0.0002 ----------------------- | Etotal =-18649.183 grad(E)=2.252 E(BOND)=595.446 E(ANGL)=224.519 | | E(DIHE)=2221.053 E(IMPR)=54.893 E(VDW )=1762.515 E(ELEC)=-23543.056 | | E(HARM)=0.000 E(CDIH)=1.428 E(NCS )=0.000 E(NOE )=34.019 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0000 ----------------------- | Etotal =-18649.623 grad(E)=2.494 E(BOND)=595.348 E(ANGL)=224.174 | | E(DIHE)=2221.050 E(IMPR)=55.269 E(VDW )=1762.230 E(ELEC)=-23543.139 | | E(HARM)=0.000 E(CDIH)=1.407 E(NCS )=0.000 E(NOE )=34.039 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0002 ----------------------- | Etotal =-18659.818 grad(E)=2.186 E(BOND)=592.388 E(ANGL)=221.622 | | E(DIHE)=2220.981 E(IMPR)=53.902 E(VDW )=1760.748 E(ELEC)=-23545.123 | | E(HARM)=0.000 E(CDIH)=1.635 E(NCS )=0.000 E(NOE )=34.029 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-18660.320 grad(E)=2.703 E(BOND)=591.984 E(ANGL)=221.168 | | E(DIHE)=2220.975 E(IMPR)=55.125 E(VDW )=1760.355 E(ELEC)=-23545.673 | | E(HARM)=0.000 E(CDIH)=1.716 E(NCS )=0.000 E(NOE )=34.029 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-18671.613 grad(E)=2.749 E(BOND)=589.859 E(ANGL)=218.676 | | E(DIHE)=2220.645 E(IMPR)=55.078 E(VDW )=1757.826 E(ELEC)=-23549.684 | | E(HARM)=0.000 E(CDIH)=2.064 E(NCS )=0.000 E(NOE )=33.923 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-18671.648 grad(E)=2.907 E(BOND)=589.876 E(ANGL)=218.606 | | E(DIHE)=2220.629 E(IMPR)=55.472 E(VDW )=1757.684 E(ELEC)=-23549.920 | | E(HARM)=0.000 E(CDIH)=2.088 E(NCS )=0.000 E(NOE )=33.918 | | 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= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-18685.964 grad(E)=1.883 E(BOND)=589.385 E(ANGL)=216.692 | | E(DIHE)=2220.271 E(IMPR)=52.519 E(VDW )=1754.675 E(ELEC)=-23555.185 | | E(HARM)=0.000 E(CDIH)=1.914 E(NCS )=0.000 E(NOE )=33.764 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0001 ----------------------- | Etotal =-18687.035 grad(E)=2.336 E(BOND)=590.268 E(ANGL)=216.693 | | E(DIHE)=2220.167 E(IMPR)=53.626 E(VDW )=1753.690 E(ELEC)=-23557.066 | | E(HARM)=0.000 E(CDIH)=1.866 E(NCS )=0.000 E(NOE )=33.721 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-18698.880 grad(E)=2.195 E(BOND)=589.917 E(ANGL)=214.998 | | E(DIHE)=2220.075 E(IMPR)=53.358 E(VDW )=1750.942 E(ELEC)=-23563.246 | | E(HARM)=0.000 E(CDIH)=1.484 E(NCS )=0.000 E(NOE )=33.592 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0001 ----------------------- | Etotal =-18699.331 grad(E)=2.656 E(BOND)=590.498 E(ANGL)=214.998 | | E(DIHE)=2220.069 E(IMPR)=54.467 E(VDW )=1750.350 E(ELEC)=-23564.703 | | E(HARM)=0.000 E(CDIH)=1.422 E(NCS )=0.000 E(NOE )=33.568 | | 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= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-18712.662 grad(E)=2.412 E(BOND)=592.731 E(ANGL)=213.003 | | E(DIHE)=2219.966 E(IMPR)=53.729 E(VDW )=1747.349 E(ELEC)=-23574.309 | | E(HARM)=0.000 E(CDIH)=1.376 E(NCS )=0.000 E(NOE )=33.493 | | 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= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-18712.757 grad(E)=2.622 E(BOND)=593.181 E(ANGL)=212.990 | | E(DIHE)=2219.963 E(IMPR)=54.320 E(VDW )=1747.110 E(ELEC)=-23575.187 | | E(HARM)=0.000 E(CDIH)=1.376 E(NCS )=0.000 E(NOE )=33.490 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0003 ----------------------- | Etotal =-18728.349 grad(E)=2.102 E(BOND)=594.573 E(ANGL)=211.311 | | E(DIHE)=2219.834 E(IMPR)=53.289 E(VDW )=1744.731 E(ELEC)=-23587.372 | | E(HARM)=0.000 E(CDIH)=1.809 E(NCS )=0.000 E(NOE )=33.476 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0001 ----------------------- | Etotal =-18728.949 grad(E)=2.525 E(BOND)=595.826 E(ANGL)=211.642 | | E(DIHE)=2219.821 E(IMPR)=54.282 E(VDW )=1744.301 E(ELEC)=-23590.264 | | E(HARM)=0.000 E(CDIH)=1.959 E(NCS )=0.000 E(NOE )=33.484 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0003 ----------------------- | Etotal =-18736.515 grad(E)=4.011 E(BOND)=599.198 E(ANGL)=211.782 | | E(DIHE)=2219.715 E(IMPR)=59.113 E(VDW )=1743.043 E(ELEC)=-23604.548 | | E(HARM)=0.000 E(CDIH)=1.730 E(NCS )=0.000 E(NOE )=33.451 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= -0.0001 ----------------------- | Etotal =-18738.989 grad(E)=2.546 E(BOND)=596.944 E(ANGL)=211.244 | | E(DIHE)=2219.727 E(IMPR)=54.380 E(VDW )=1743.308 E(ELEC)=-23599.824 | | E(HARM)=0.000 E(CDIH)=1.780 E(NCS )=0.000 E(NOE )=33.452 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-18747.775 grad(E)=1.906 E(BOND)=599.236 E(ANGL)=211.254 | | E(DIHE)=2219.607 E(IMPR)=52.863 E(VDW )=1742.928 E(ELEC)=-23608.534 | | E(HARM)=0.000 E(CDIH)=1.511 E(NCS )=0.000 E(NOE )=33.360 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-18747.913 grad(E)=1.672 E(BOND)=598.647 E(ANGL)=211.089 | | E(DIHE)=2219.615 E(IMPR)=52.477 E(VDW )=1742.938 E(ELEC)=-23607.573 | | E(HARM)=0.000 E(CDIH)=1.526 E(NCS )=0.000 E(NOE )=33.368 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0002 ----------------------- | Etotal =-18753.296 grad(E)=1.230 E(BOND)=597.623 E(ANGL)=210.190 | | E(DIHE)=2219.323 E(IMPR)=51.660 E(VDW )=1742.884 E(ELEC)=-23609.848 | | E(HARM)=0.000 E(CDIH)=1.579 E(NCS )=0.000 E(NOE )=33.293 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0001 ----------------------- | Etotal =-18754.305 grad(E)=1.716 E(BOND)=597.652 E(ANGL)=210.038 | | E(DIHE)=2219.148 E(IMPR)=52.401 E(VDW )=1742.909 E(ELEC)=-23611.344 | | E(HARM)=0.000 E(CDIH)=1.644 E(NCS )=0.000 E(NOE )=33.247 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0003 ----------------------- | Etotal =-18760.179 grad(E)=2.439 E(BOND)=595.981 E(ANGL)=209.033 | | E(DIHE)=2219.000 E(IMPR)=53.538 E(VDW )=1742.943 E(ELEC)=-23615.614 | | E(HARM)=0.000 E(CDIH)=1.846 E(NCS )=0.000 E(NOE )=33.094 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-18760.217 grad(E)=2.255 E(BOND)=596.017 E(ANGL)=209.039 | | E(DIHE)=2219.008 E(IMPR)=53.154 E(VDW )=1742.929 E(ELEC)=-23615.297 | | E(HARM)=0.000 E(CDIH)=1.827 E(NCS )=0.000 E(NOE )=33.104 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-18767.156 grad(E)=1.577 E(BOND)=594.795 E(ANGL)=208.826 | | E(DIHE)=2218.951 E(IMPR)=52.118 E(VDW )=1743.185 E(ELEC)=-23619.829 | | E(HARM)=0.000 E(CDIH)=1.807 E(NCS )=0.000 E(NOE )=32.991 | | 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= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-18767.371 grad(E)=1.847 E(BOND)=594.803 E(ANGL)=208.968 | | E(DIHE)=2218.947 E(IMPR)=52.636 E(VDW )=1743.278 E(ELEC)=-23620.779 | | E(HARM)=0.000 E(CDIH)=1.806 E(NCS )=0.000 E(NOE )=32.969 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0002 ----------------------- | Etotal =-18773.653 grad(E)=1.350 E(BOND)=593.319 E(ANGL)=208.936 | | E(DIHE)=2218.760 E(IMPR)=52.059 E(VDW )=1743.723 E(ELEC)=-23624.907 | | E(HARM)=0.000 E(CDIH)=1.568 E(NCS )=0.000 E(NOE )=32.890 | | 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= 32 ------ stepsize= 0.0001 ----------------------- | Etotal =-18774.312 grad(E)=1.768 E(BOND)=593.272 E(ANGL)=209.294 | | E(DIHE)=2218.691 E(IMPR)=52.821 E(VDW )=1743.993 E(ELEC)=-23626.743 | | E(HARM)=0.000 E(CDIH)=1.501 E(NCS )=0.000 E(NOE )=32.859 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0003 ----------------------- | Etotal =-18777.490 grad(E)=2.316 E(BOND)=592.468 E(ANGL)=209.708 | | E(DIHE)=2218.630 E(IMPR)=54.019 E(VDW )=1744.974 E(ELEC)=-23631.705 | | E(HARM)=0.000 E(CDIH)=1.599 E(NCS )=0.000 E(NOE )=32.816 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= -0.0001 ----------------------- | Etotal =-18778.551 grad(E)=1.427 E(BOND)=592.320 E(ANGL)=209.313 | | E(DIHE)=2218.640 E(IMPR)=52.241 E(VDW )=1744.602 E(ELEC)=-23630.053 | | E(HARM)=0.000 E(CDIH)=1.559 E(NCS )=0.000 E(NOE )=32.827 | | E(COUP)=0.000 E(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 =-18782.579 grad(E)=1.030 E(BOND)=591.015 E(ANGL)=208.384 | | E(DIHE)=2218.486 E(IMPR)=51.569 E(VDW )=1745.184 E(ELEC)=-23631.828 | | E(HARM)=0.000 E(CDIH)=1.782 E(NCS )=0.000 E(NOE )=32.829 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0002 ----------------------- | Etotal =-18783.655 grad(E)=1.469 E(BOND)=590.659 E(ANGL)=208.073 | | E(DIHE)=2218.372 E(IMPR)=51.949 E(VDW )=1745.743 E(ELEC)=-23633.327 | | E(HARM)=0.000 E(CDIH)=2.040 E(NCS )=0.000 E(NOE )=32.837 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0003 ----------------------- | Etotal =-18788.455 grad(E)=2.030 E(BOND)=590.286 E(ANGL)=207.087 | | E(DIHE)=2218.469 E(IMPR)=52.699 E(VDW )=1747.453 E(ELEC)=-23639.197 | | E(HARM)=0.000 E(CDIH)=1.888 E(NCS )=0.000 E(NOE )=32.861 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-18788.472 grad(E)=1.914 E(BOND)=590.247 E(ANGL)=207.098 | | E(DIHE)=2218.462 E(IMPR)=52.487 E(VDW )=1747.348 E(ELEC)=-23638.868 | | E(HARM)=0.000 E(CDIH)=1.895 E(NCS )=0.000 E(NOE )=32.859 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0002 ----------------------- | Etotal =-18793.557 grad(E)=1.356 E(BOND)=591.553 E(ANGL)=207.226 | | E(DIHE)=2218.452 E(IMPR)=51.619 E(VDW )=1749.311 E(ELEC)=-23646.255 | | E(HARM)=0.000 E(CDIH)=1.662 E(NCS )=0.000 E(NOE )=32.875 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0000 ----------------------- | Etotal =-18793.573 grad(E)=1.431 E(BOND)=591.695 E(ANGL)=207.280 | | E(DIHE)=2218.454 E(IMPR)=51.723 E(VDW )=1749.435 E(ELEC)=-23646.687 | | E(HARM)=0.000 E(CDIH)=1.651 E(NCS )=0.000 E(NOE )=32.877 | | 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= 41 ------ stepsize= 0.0002 ----------------------- | Etotal =-18797.930 grad(E)=1.016 E(BOND)=592.296 E(ANGL)=207.004 | | E(DIHE)=2218.271 E(IMPR)=51.512 E(VDW )=1750.615 E(ELEC)=-23652.191 | | E(HARM)=0.000 E(CDIH)=1.695 E(NCS )=0.000 E(NOE )=32.868 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 42 ------ stepsize= 0.0002 ----------------------- | Etotal =-18799.635 grad(E)=1.437 E(BOND)=594.102 E(ANGL)=207.411 | | E(DIHE)=2218.094 E(IMPR)=52.361 E(VDW )=1752.080 E(ELEC)=-23658.380 | | E(HARM)=0.000 E(CDIH)=1.829 E(NCS )=0.000 E(NOE )=32.869 | | 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= 43 ------ stepsize= 0.0004 ----------------------- | Etotal =-18804.236 grad(E)=1.921 E(BOND)=596.374 E(ANGL)=206.528 | | E(DIHE)=2218.162 E(IMPR)=53.253 E(VDW )=1754.970 E(ELEC)=-23668.414 | | E(HARM)=0.000 E(CDIH)=1.882 E(NCS )=0.000 E(NOE )=33.009 | | E(COUP)=0.000 E(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 =-18804.520 grad(E)=1.524 E(BOND)=595.627 E(ANGL)=206.510 | | E(DIHE)=2218.139 E(IMPR)=52.469 E(VDW )=1754.367 E(ELEC)=-23666.473 | | E(HARM)=0.000 E(CDIH)=1.863 E(NCS )=0.000 E(NOE )=32.978 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 45 ------ stepsize= 0.0003 ----------------------- | Etotal =-18807.525 grad(E)=2.145 E(BOND)=596.920 E(ANGL)=205.336 | | E(DIHE)=2218.012 E(IMPR)=53.460 E(VDW )=1756.871 E(ELEC)=-23673.129 | | E(HARM)=0.000 E(CDIH)=1.824 E(NCS )=0.000 E(NOE )=33.181 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 46 ------ stepsize= -0.0001 ----------------------- | Etotal =-18808.047 grad(E)=1.489 E(BOND)=596.282 E(ANGL)=205.485 | | E(DIHE)=2218.041 E(IMPR)=52.354 E(VDW )=1756.139 E(ELEC)=-23671.287 | | E(HARM)=0.000 E(CDIH)=1.817 E(NCS )=0.000 E(NOE )=33.122 | | 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= 47 ------ stepsize= 0.0002 ----------------------- | Etotal =-18811.370 grad(E)=1.307 E(BOND)=596.968 E(ANGL)=204.821 | | E(DIHE)=2217.946 E(IMPR)=51.777 E(VDW )=1757.896 E(ELEC)=-23675.807 | | E(HARM)=0.000 E(CDIH)=1.782 E(NCS )=0.000 E(NOE )=33.246 | | 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= 48 ------ stepsize= 0.0000 ----------------------- | Etotal =-18811.371 grad(E)=1.296 E(BOND)=596.955 E(ANGL)=204.823 | | E(DIHE)=2217.947 E(IMPR)=51.766 E(VDW )=1757.880 E(ELEC)=-23675.769 | | E(HARM)=0.000 E(CDIH)=1.783 E(NCS )=0.000 E(NOE )=33.245 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 49 ------ stepsize= 0.0002 ----------------------- | Etotal =-18813.984 grad(E)=1.257 E(BOND)=597.270 E(ANGL)=204.735 | | E(DIHE)=2217.946 E(IMPR)=51.382 E(VDW )=1759.257 E(ELEC)=-23679.715 | | E(HARM)=0.000 E(CDIH)=1.853 E(NCS )=0.000 E(NOE )=33.288 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0000 ----------------------- | Etotal =-18813.987 grad(E)=1.300 E(BOND)=597.298 E(ANGL)=204.743 | | E(DIHE)=2217.947 E(IMPR)=51.425 E(VDW )=1759.307 E(ELEC)=-23679.852 | | E(HARM)=0.000 E(CDIH)=1.857 E(NCS )=0.000 E(NOE )=33.289 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 51 ------ stepsize= 0.0002 ----------------------- | Etotal =-18817.093 grad(E)=1.058 E(BOND)=597.219 E(ANGL)=204.807 | | E(DIHE)=2217.910 E(IMPR)=50.931 E(VDW )=1760.799 E(ELEC)=-23683.997 | | E(HARM)=0.000 E(CDIH)=1.963 E(NCS )=0.000 E(NOE )=33.274 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 52 ------ stepsize= 0.0000 ----------------------- | Etotal =-18817.206 grad(E)=1.267 E(BOND)=597.341 E(ANGL)=204.919 | | E(DIHE)=2217.906 E(IMPR)=51.150 E(VDW )=1761.160 E(ELEC)=-23684.950 | | E(HARM)=0.000 E(CDIH)=1.995 E(NCS )=0.000 E(NOE )=33.272 | | 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= 53 ------ stepsize= 0.0003 ----------------------- | Etotal =-18820.471 grad(E)=1.321 E(BOND)=596.171 E(ANGL)=204.407 | | E(DIHE)=2217.902 E(IMPR)=51.404 E(VDW )=1763.003 E(ELEC)=-23688.401 | | E(HARM)=0.000 E(CDIH)=1.793 E(NCS )=0.000 E(NOE )=33.249 | | 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= 54 ------ stepsize= 0.0000 ----------------------- | Etotal =-18820.487 grad(E)=1.416 E(BOND)=596.138 E(ANGL)=204.405 | | E(DIHE)=2217.903 E(IMPR)=51.545 E(VDW )=1763.147 E(ELEC)=-23688.656 | | E(HARM)=0.000 E(CDIH)=1.783 E(NCS )=0.000 E(NOE )=33.248 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 55 ------ stepsize= 0.0002 ----------------------- | Etotal =-18823.014 grad(E)=1.405 E(BOND)=594.635 E(ANGL)=203.827 | | E(DIHE)=2217.920 E(IMPR)=51.864 E(VDW )=1765.196 E(ELEC)=-23691.384 | | E(HARM)=0.000 E(CDIH)=1.674 E(NCS )=0.000 E(NOE )=33.253 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 56 ------ stepsize= 0.0000 ----------------------- | Etotal =-18823.155 grad(E)=1.111 E(BOND)=594.795 E(ANGL)=203.850 | | E(DIHE)=2217.914 E(IMPR)=51.426 E(VDW )=1764.799 E(ELEC)=-23690.877 | | E(HARM)=0.000 E(CDIH)=1.688 E(NCS )=0.000 E(NOE )=33.251 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 57 ------ stepsize= 0.0002 ----------------------- | Etotal =-18825.494 grad(E)=0.720 E(BOND)=593.662 E(ANGL)=203.335 | | E(DIHE)=2217.970 E(IMPR)=51.099 E(VDW )=1765.792 E(ELEC)=-23692.346 | | E(HARM)=0.000 E(CDIH)=1.723 E(NCS )=0.000 E(NOE )=33.270 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 58 ------ stepsize= 0.0001 ----------------------- | Etotal =-18826.026 grad(E)=0.943 E(BOND)=593.229 E(ANGL)=203.223 | | E(DIHE)=2218.022 E(IMPR)=51.309 E(VDW )=1766.577 E(ELEC)=-23693.453 | | E(HARM)=0.000 E(CDIH)=1.781 E(NCS )=0.000 E(NOE )=33.287 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 59 ------ stepsize= 0.0003 ----------------------- | Etotal =-18828.478 grad(E)=0.876 E(BOND)=593.405 E(ANGL)=203.344 | | E(DIHE)=2217.902 E(IMPR)=50.898 E(VDW )=1768.086 E(ELEC)=-23697.265 | | E(HARM)=0.000 E(CDIH)=1.832 E(NCS )=0.000 E(NOE )=33.322 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 60 ------ stepsize= 0.0001 ----------------------- | Etotal =-18828.564 grad(E)=1.052 E(BOND)=593.582 E(ANGL)=203.463 | | E(DIHE)=2217.878 E(IMPR)=51.024 E(VDW )=1768.439 E(ELEC)=-23698.125 | | E(HARM)=0.000 E(CDIH)=1.845 E(NCS )=0.000 E(NOE )=33.330 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 61 ------ stepsize= 0.0003 ----------------------- | Etotal =-18830.382 grad(E)=1.538 E(BOND)=595.011 E(ANGL)=203.719 | | E(DIHE)=2217.884 E(IMPR)=51.259 E(VDW )=1770.426 E(ELEC)=-23703.881 | | E(HARM)=0.000 E(CDIH)=1.811 E(NCS )=0.000 E(NOE )=33.388 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 62 ------ stepsize= -0.0001 ----------------------- | Etotal =-18830.541 grad(E)=1.175 E(BOND)=594.582 E(ANGL)=203.590 | | E(DIHE)=2217.880 E(IMPR)=50.853 E(VDW )=1769.974 E(ELEC)=-23702.608 | | E(HARM)=0.000 E(CDIH)=1.814 E(NCS )=0.000 E(NOE )=33.374 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 63 ------ stepsize= 0.0002 ----------------------- | Etotal =-18832.913 grad(E)=0.909 E(BOND)=595.503 E(ANGL)=203.231 | | E(DIHE)=2217.815 E(IMPR)=50.521 E(VDW )=1771.620 E(ELEC)=-23706.826 | | E(HARM)=0.000 E(CDIH)=1.804 E(NCS )=0.000 E(NOE )=33.418 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 64 ------ stepsize= 0.0000 ----------------------- | Etotal =-18833.012 grad(E)=1.096 E(BOND)=595.851 E(ANGL)=203.218 | | E(DIHE)=2217.803 E(IMPR)=50.715 E(VDW )=1772.046 E(ELEC)=-23707.877 | | E(HARM)=0.000 E(CDIH)=1.804 E(NCS )=0.000 E(NOE )=33.430 | | 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= 65 ------ stepsize= 0.0002 ----------------------- | Etotal =-18835.162 grad(E)=1.151 E(BOND)=596.192 E(ANGL)=202.486 | | E(DIHE)=2217.737 E(IMPR)=50.818 E(VDW )=1773.989 E(ELEC)=-23711.712 | | E(HARM)=0.000 E(CDIH)=1.857 E(NCS )=0.000 E(NOE )=33.469 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 66 ------ stepsize= 0.0000 ----------------------- | Etotal =-18835.162 grad(E)=1.149 E(BOND)=596.191 E(ANGL)=202.487 | | E(DIHE)=2217.737 E(IMPR)=50.815 E(VDW )=1773.985 E(ELEC)=-23711.704 | | E(HARM)=0.000 E(CDIH)=1.857 E(NCS )=0.000 E(NOE )=33.469 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 67 ------ stepsize= 0.0002 ----------------------- | Etotal =-18836.862 grad(E)=1.153 E(BOND)=596.713 E(ANGL)=202.123 | | E(DIHE)=2217.628 E(IMPR)=51.106 E(VDW )=1776.117 E(ELEC)=-23715.861 | | E(HARM)=0.000 E(CDIH)=1.846 E(NCS )=0.000 E(NOE )=33.467 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 68 ------ stepsize= 0.0000 ----------------------- | Etotal =-18836.940 grad(E)=0.932 E(BOND)=596.545 E(ANGL)=202.138 | | E(DIHE)=2217.645 E(IMPR)=50.821 E(VDW )=1775.738 E(ELEC)=-23715.140 | | E(HARM)=0.000 E(CDIH)=1.846 E(NCS )=0.000 E(NOE )=33.467 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 69 ------ stepsize= 0.0002 ----------------------- | Etotal =-18838.572 grad(E)=0.759 E(BOND)=596.779 E(ANGL)=202.054 | | E(DIHE)=2217.473 E(IMPR)=50.942 E(VDW )=1777.049 E(ELEC)=-23718.032 | | E(HARM)=0.000 E(CDIH)=1.732 E(NCS )=0.000 E(NOE )=33.431 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 70 ------ stepsize= 0.0001 ----------------------- | Etotal =-18838.865 grad(E)=1.092 E(BOND)=597.140 E(ANGL)=202.134 | | E(DIHE)=2217.368 E(IMPR)=51.374 E(VDW )=1777.909 E(ELEC)=-23719.880 | | E(HARM)=0.000 E(CDIH)=1.679 E(NCS )=0.000 E(NOE )=33.410 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 71 ------ stepsize= 0.0002 ----------------------- | Etotal =-18840.207 grad(E)=1.290 E(BOND)=597.833 E(ANGL)=202.601 | | E(DIHE)=2217.141 E(IMPR)=51.693 E(VDW )=1780.302 E(ELEC)=-23724.758 | | E(HARM)=0.000 E(CDIH)=1.650 E(NCS )=0.000 E(NOE )=33.333 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 72 ------ stepsize= -0.0001 ----------------------- | Etotal =-18840.343 grad(E)=0.958 E(BOND)=597.604 E(ANGL)=202.440 | | E(DIHE)=2217.192 E(IMPR)=51.307 E(VDW )=1779.735 E(ELEC)=-23723.624 | | E(HARM)=0.000 E(CDIH)=1.654 E(NCS )=0.000 E(NOE )=33.350 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 73 ------ stepsize= 0.0002 ----------------------- | Etotal =-18842.044 grad(E)=0.631 E(BOND)=597.275 E(ANGL)=202.429 | | E(DIHE)=2217.117 E(IMPR)=50.927 E(VDW )=1781.256 E(ELEC)=-23726.080 | | E(HARM)=0.000 E(CDIH)=1.726 E(NCS )=0.000 E(NOE )=33.307 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 74 ------ stepsize= 0.0002 ----------------------- | Etotal =-18842.595 grad(E)=0.823 E(BOND)=597.329 E(ANGL)=202.679 | | E(DIHE)=2217.054 E(IMPR)=50.940 E(VDW )=1782.787 E(ELEC)=-23728.482 | | E(HARM)=0.000 E(CDIH)=1.829 E(NCS )=0.000 E(NOE )=33.269 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0003 ----------------------- | Etotal =-18844.430 grad(E)=0.815 E(BOND)=596.159 E(ANGL)=202.038 | | E(DIHE)=2216.959 E(IMPR)=50.858 E(VDW )=1785.226 E(ELEC)=-23730.701 | | E(HARM)=0.000 E(CDIH)=1.796 E(NCS )=0.000 E(NOE )=33.234 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 76 ------ stepsize= 0.0000 ----------------------- | Etotal =-18844.450 grad(E)=0.905 E(BOND)=596.073 E(ANGL)=202.001 | | E(DIHE)=2216.950 E(IMPR)=50.944 E(VDW )=1785.517 E(ELEC)=-23730.959 | | E(HARM)=0.000 E(CDIH)=1.793 E(NCS )=0.000 E(NOE )=33.230 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 77 ------ stepsize= 0.0003 ----------------------- | Etotal =-18845.957 grad(E)=1.073 E(BOND)=595.390 E(ANGL)=201.641 | | E(DIHE)=2216.976 E(IMPR)=50.725 E(VDW )=1788.540 E(ELEC)=-23734.186 | | E(HARM)=0.000 E(CDIH)=1.724 E(NCS )=0.000 E(NOE )=33.234 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 78 ------ stepsize= 0.0000 ----------------------- | Etotal =-18846.012 grad(E)=0.893 E(BOND)=595.432 E(ANGL)=201.653 | | E(DIHE)=2216.970 E(IMPR)=50.592 E(VDW )=1788.054 E(ELEC)=-23733.677 | | E(HARM)=0.000 E(CDIH)=1.732 E(NCS )=0.000 E(NOE )=33.233 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 79 ------ stepsize= 0.0003 ----------------------- | Etotal =-18847.505 grad(E)=0.837 E(BOND)=595.645 E(ANGL)=201.632 | | E(DIHE)=2216.882 E(IMPR)=50.255 E(VDW )=1790.704 E(ELEC)=-23737.650 | | E(HARM)=0.000 E(CDIH)=1.758 E(NCS )=0.000 E(NOE )=33.271 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 80 ------ stepsize= 0.0000 ----------------------- | Etotal =-18847.505 grad(E)=0.820 E(BOND)=595.633 E(ANGL)=201.628 | | E(DIHE)=2216.883 E(IMPR)=50.245 E(VDW )=1790.650 E(ELEC)=-23737.571 | | E(HARM)=0.000 E(CDIH)=1.757 E(NCS )=0.000 E(NOE )=33.270 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 81 ------ stepsize= 0.0002 ----------------------- | Etotal =-18848.881 grad(E)=0.786 E(BOND)=596.172 E(ANGL)=201.649 | | E(DIHE)=2216.909 E(IMPR)=50.015 E(VDW )=1792.886 E(ELEC)=-23741.612 | | E(HARM)=0.000 E(CDIH)=1.784 E(NCS )=0.000 E(NOE )=33.316 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 82 ------ stepsize= 0.0000 ----------------------- | Etotal =-18848.894 grad(E)=0.865 E(BOND)=596.262 E(ANGL)=201.674 | | E(DIHE)=2216.913 E(IMPR)=50.061 E(VDW )=1793.126 E(ELEC)=-23742.039 | | E(HARM)=0.000 E(CDIH)=1.788 E(NCS )=0.000 E(NOE )=33.322 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 83 ------ stepsize= 0.0002 ----------------------- | Etotal =-18849.753 grad(E)=1.227 E(BOND)=596.635 E(ANGL)=201.588 | | E(DIHE)=2216.950 E(IMPR)=50.475 E(VDW )=1795.665 E(ELEC)=-23746.137 | | E(HARM)=0.000 E(CDIH)=1.714 E(NCS )=0.000 E(NOE )=33.357 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 84 ------ stepsize= -0.0001 ----------------------- | Etotal =-18849.899 grad(E)=0.856 E(BOND)=596.474 E(ANGL)=201.570 | | E(DIHE)=2216.938 E(IMPR)=50.091 E(VDW )=1794.958 E(ELEC)=-23745.008 | | E(HARM)=0.000 E(CDIH)=1.732 E(NCS )=0.000 E(NOE )=33.346 | | 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= 85 ------ stepsize= 0.0002 ----------------------- | Etotal =-18851.230 grad(E)=0.608 E(BOND)=596.352 E(ANGL)=201.254 | | E(DIHE)=2216.956 E(IMPR)=49.931 E(VDW )=1796.759 E(ELEC)=-23747.492 | | E(HARM)=0.000 E(CDIH)=1.652 E(NCS )=0.000 E(NOE )=33.357 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 86 ------ stepsize= 0.0001 ----------------------- | Etotal =-18851.414 grad(E)=0.813 E(BOND)=596.435 E(ANGL)=201.189 | | E(DIHE)=2216.970 E(IMPR)=50.091 E(VDW )=1797.739 E(ELEC)=-23748.820 | | E(HARM)=0.000 E(CDIH)=1.616 E(NCS )=0.000 E(NOE )=33.365 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 87 ------ stepsize= 0.0003 ----------------------- | Etotal =-18852.692 grad(E)=1.039 E(BOND)=596.718 E(ANGL)=201.058 | | E(DIHE)=2216.968 E(IMPR)=50.041 E(VDW )=1800.150 E(ELEC)=-23752.624 | | E(HARM)=0.000 E(CDIH)=1.642 E(NCS )=0.000 E(NOE )=33.354 | | 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= 88 ------ stepsize= 0.0000 ----------------------- | Etotal =-18852.697 grad(E)=0.978 E(BOND)=596.687 E(ANGL)=201.054 | | E(DIHE)=2216.968 E(IMPR)=49.997 E(VDW )=1800.011 E(ELEC)=-23752.408 | | E(HARM)=0.000 E(CDIH)=1.640 E(NCS )=0.000 E(NOE )=33.354 | | 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= 89 ------ stepsize= 0.0002 ----------------------- | Etotal =-18853.962 grad(E)=0.768 E(BOND)=597.437 E(ANGL)=201.244 | | E(DIHE)=2216.941 E(IMPR)=49.676 E(VDW )=1802.299 E(ELEC)=-23756.625 | | E(HARM)=0.000 E(CDIH)=1.722 E(NCS )=0.000 E(NOE )=33.345 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 90 ------ stepsize= 0.0000 ----------------------- | Etotal =-18853.962 grad(E)=0.758 E(BOND)=597.423 E(ANGL)=201.239 | | E(DIHE)=2216.941 E(IMPR)=49.670 E(VDW )=1802.268 E(ELEC)=-23756.569 | | E(HARM)=0.000 E(CDIH)=1.721 E(NCS )=0.000 E(NOE )=33.345 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 91 ------ stepsize= 0.0002 ----------------------- | Etotal =-18855.088 grad(E)=0.529 E(BOND)=597.853 E(ANGL)=201.321 | | E(DIHE)=2216.964 E(IMPR)=49.643 E(VDW )=1803.694 E(ELEC)=-23759.579 | | E(HARM)=0.000 E(CDIH)=1.683 E(NCS )=0.000 E(NOE )=33.333 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 92 ------ stepsize= 0.0002 ----------------------- | Etotal =-18855.453 grad(E)=0.735 E(BOND)=598.503 E(ANGL)=201.556 | | E(DIHE)=2216.995 E(IMPR)=49.927 E(VDW )=1805.112 E(ELEC)=-23762.520 | | E(HARM)=0.000 E(CDIH)=1.652 E(NCS )=0.000 E(NOE )=33.323 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 93 ------ stepsize= 0.0003 ----------------------- | Etotal =-18856.565 grad(E)=0.979 E(BOND)=598.744 E(ANGL)=201.667 | | E(DIHE)=2217.112 E(IMPR)=49.938 E(VDW )=1807.905 E(ELEC)=-23766.819 | | E(HARM)=0.000 E(CDIH)=1.588 E(NCS )=0.000 E(NOE )=33.302 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 94 ------ stepsize= -0.0001 ----------------------- | Etotal =-18856.616 grad(E)=0.799 E(BOND)=598.642 E(ANGL)=201.611 | | E(DIHE)=2217.090 E(IMPR)=49.799 E(VDW )=1807.414 E(ELEC)=-23766.074 | | E(HARM)=0.000 E(CDIH)=1.597 E(NCS )=0.000 E(NOE )=33.305 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 95 ------ stepsize= 0.0002 ----------------------- | Etotal =-18857.703 grad(E)=0.794 E(BOND)=598.408 E(ANGL)=201.496 | | E(DIHE)=2217.143 E(IMPR)=49.698 E(VDW )=1809.605 E(ELEC)=-23768.967 | | E(HARM)=0.000 E(CDIH)=1.637 E(NCS )=0.000 E(NOE )=33.278 | | 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= 96 ------ stepsize= 0.0000 ----------------------- | Etotal =-18857.707 grad(E)=0.743 E(BOND)=598.407 E(ANGL)=201.492 | | E(DIHE)=2217.139 E(IMPR)=49.662 E(VDW )=1809.468 E(ELEC)=-23768.789 | | E(HARM)=0.000 E(CDIH)=1.634 E(NCS )=0.000 E(NOE )=33.279 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 97 ------ stepsize= 0.0002 ----------------------- | Etotal =-18858.933 grad(E)=0.581 E(BOND)=598.108 E(ANGL)=201.178 | | E(DIHE)=2217.020 E(IMPR)=49.770 E(VDW )=1811.205 E(ELEC)=-23771.163 | | E(HARM)=0.000 E(CDIH)=1.702 E(NCS )=0.000 E(NOE )=33.246 | | 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= 98 ------ stepsize= 0.0001 ----------------------- | Etotal =-18859.055 grad(E)=0.766 E(BOND)=598.098 E(ANGL)=201.116 | | E(DIHE)=2216.973 E(IMPR)=50.006 E(VDW )=1811.965 E(ELEC)=-23772.181 | | E(HARM)=0.000 E(CDIH)=1.735 E(NCS )=0.000 E(NOE )=33.232 | | 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= 99 ------ stepsize= 0.0003 ----------------------- | Etotal =-18859.937 grad(E)=1.189 E(BOND)=597.984 E(ANGL)=201.206 | | E(DIHE)=2216.979 E(IMPR)=50.650 E(VDW )=1814.753 E(ELEC)=-23776.385 | | E(HARM)=0.000 E(CDIH)=1.684 E(NCS )=0.000 E(NOE )=33.192 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= -0.0001 ----------------------- | Etotal =-18860.057 grad(E)=0.862 E(BOND)=597.948 E(ANGL)=201.137 | | E(DIHE)=2216.976 E(IMPR)=50.263 E(VDW )=1814.029 E(ELEC)=-23775.307 | | E(HARM)=0.000 E(CDIH)=1.695 E(NCS )=0.000 E(NOE )=33.202 | | 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= 101 ------ stepsize= 0.0002 ----------------------- | Etotal =-18861.198 grad(E)=0.605 E(BOND)=597.813 E(ANGL)=201.414 | | E(DIHE)=2217.062 E(IMPR)=50.129 E(VDW )=1816.278 E(ELEC)=-23778.720 | | E(HARM)=0.000 E(CDIH)=1.640 E(NCS )=0.000 E(NOE )=33.185 | | 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= 102 ------ stepsize= 0.0000 ----------------------- | Etotal =-18861.221 grad(E)=0.688 E(BOND)=597.830 E(ANGL)=201.488 | | E(DIHE)=2217.077 E(IMPR)=50.193 E(VDW )=1816.648 E(ELEC)=-23779.273 | | E(HARM)=0.000 E(CDIH)=1.633 E(NCS )=0.000 E(NOE )=33.183 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 103 ------ stepsize= 0.0002 ----------------------- | Etotal =-18862.236 grad(E)=0.585 E(BOND)=597.407 E(ANGL)=201.489 | | E(DIHE)=2216.997 E(IMPR)=50.091 E(VDW )=1818.376 E(ELEC)=-23781.459 | | E(HARM)=0.000 E(CDIH)=1.680 E(NCS )=0.000 E(NOE )=33.182 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 104 ------ stepsize= 0.0001 ----------------------- | Etotal =-18862.393 grad(E)=0.832 E(BOND)=597.293 E(ANGL)=201.564 | | E(DIHE)=2216.954 E(IMPR)=50.231 E(VDW )=1819.385 E(ELEC)=-23782.716 | | E(HARM)=0.000 E(CDIH)=1.713 E(NCS )=0.000 E(NOE )=33.183 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 105 ------ stepsize= 0.0002 ----------------------- | Etotal =-18862.967 grad(E)=1.130 E(BOND)=597.023 E(ANGL)=201.479 | | E(DIHE)=2216.834 E(IMPR)=50.370 E(VDW )=1822.215 E(ELEC)=-23785.861 | | E(HARM)=0.000 E(CDIH)=1.784 E(NCS )=0.000 E(NOE )=33.188 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 106 ------ stepsize= -0.0001 ----------------------- | Etotal =-18863.169 grad(E)=0.693 E(BOND)=597.052 E(ANGL)=201.464 | | E(DIHE)=2216.873 E(IMPR)=50.047 E(VDW )=1821.252 E(ELEC)=-23784.800 | | E(HARM)=0.000 E(CDIH)=1.758 E(NCS )=0.000 E(NOE )=33.186 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 107 ------ stepsize= 0.0001 ----------------------- | Etotal =-18863.983 grad(E)=0.500 E(BOND)=596.899 E(ANGL)=201.206 | | E(DIHE)=2216.865 E(IMPR)=49.915 E(VDW )=1822.595 E(ELEC)=-23786.352 | | E(HARM)=0.000 E(CDIH)=1.713 E(NCS )=0.000 E(NOE )=33.176 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 108 ------ stepsize= 0.0002 ----------------------- | Etotal =-18864.296 grad(E)=0.717 E(BOND)=596.901 E(ANGL)=201.045 | | E(DIHE)=2216.864 E(IMPR)=50.025 E(VDW )=1824.107 E(ELEC)=-23788.076 | | E(HARM)=0.000 E(CDIH)=1.671 E(NCS )=0.000 E(NOE )=33.166 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 109 ------ stepsize= 0.0003 ----------------------- | Etotal =-18865.160 grad(E)=0.898 E(BOND)=597.492 E(ANGL)=200.999 | | E(DIHE)=2216.917 E(IMPR)=50.102 E(VDW )=1826.947 E(ELEC)=-23792.397 | | E(HARM)=0.000 E(CDIH)=1.623 E(NCS )=0.000 E(NOE )=33.157 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= -0.0001 ----------------------- | Etotal =-18865.210 grad(E)=0.716 E(BOND)=597.338 E(ANGL)=200.979 | | E(DIHE)=2216.905 E(IMPR)=49.954 E(VDW )=1826.406 E(ELEC)=-23791.582 | | E(HARM)=0.000 E(CDIH)=1.631 E(NCS )=0.000 E(NOE )=33.158 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 111 ------ stepsize= 0.0002 ----------------------- | Etotal =-18866.245 grad(E)=0.601 E(BOND)=598.175 E(ANGL)=201.059 | | E(DIHE)=2216.926 E(IMPR)=49.955 E(VDW )=1828.617 E(ELEC)=-23795.827 | | E(HARM)=0.000 E(CDIH)=1.681 E(NCS )=0.000 E(NOE )=33.169 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 112 ------ stepsize= 0.0000 ----------------------- | Etotal =-18866.265 grad(E)=0.689 E(BOND)=598.351 E(ANGL)=201.099 | | E(DIHE)=2216.931 E(IMPR)=50.028 E(VDW )=1828.982 E(ELEC)=-23796.518 | | E(HARM)=0.000 E(CDIH)=1.691 E(NCS )=0.000 E(NOE )=33.172 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 113 ------ stepsize= 0.0003 ----------------------- | Etotal =-18867.326 grad(E)=0.658 E(BOND)=599.185 E(ANGL)=200.878 | | E(DIHE)=2216.735 E(IMPR)=50.318 E(VDW )=1831.218 E(ELEC)=-23800.637 | | E(HARM)=0.000 E(CDIH)=1.761 E(NCS )=0.000 E(NOE )=33.218 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 114 ------ stepsize= 0.0000 ----------------------- | Etotal =-18867.333 grad(E)=0.712 E(BOND)=599.278 E(ANGL)=200.872 | | E(DIHE)=2216.719 E(IMPR)=50.390 E(VDW )=1831.415 E(ELEC)=-23800.996 | | E(HARM)=0.000 E(CDIH)=1.767 E(NCS )=0.000 E(NOE )=33.222 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 115 ------ stepsize= 0.0003 ----------------------- | Etotal =-18868.152 grad(E)=0.962 E(BOND)=599.618 E(ANGL)=200.273 | | E(DIHE)=2216.705 E(IMPR)=50.834 E(VDW )=1833.674 E(ELEC)=-23804.289 | | E(HARM)=0.000 E(CDIH)=1.743 E(NCS )=0.000 E(NOE )=33.289 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 116 ------ stepsize= -0.0001 ----------------------- | Etotal =-18868.199 grad(E)=0.770 E(BOND)=599.512 E(ANGL)=200.357 | | E(DIHE)=2216.707 E(IMPR)=50.629 E(VDW )=1833.245 E(ELEC)=-23803.670 | | E(HARM)=0.000 E(CDIH)=1.746 E(NCS )=0.000 E(NOE )=33.276 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 117 ------ stepsize= 0.0002 ----------------------- | Etotal =-18869.103 grad(E)=0.590 E(BOND)=599.493 E(ANGL)=200.072 | | E(DIHE)=2216.863 E(IMPR)=50.323 E(VDW )=1835.033 E(ELEC)=-23805.922 | | E(HARM)=0.000 E(CDIH)=1.708 E(NCS )=0.000 E(NOE )=33.328 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 118 ------ stepsize= 0.0000 ----------------------- | Etotal =-18869.104 grad(E)=0.616 E(BOND)=599.501 E(ANGL)=200.065 | | E(DIHE)=2216.871 E(IMPR)=50.331 E(VDW )=1835.115 E(ELEC)=-23806.024 | | E(HARM)=0.000 E(CDIH)=1.707 E(NCS )=0.000 E(NOE )=33.330 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 119 ------ stepsize= 0.0002 ----------------------- | Etotal =-18869.980 grad(E)=0.450 E(BOND)=599.366 E(ANGL)=200.131 | | E(DIHE)=2216.788 E(IMPR)=50.109 E(VDW )=1836.370 E(ELEC)=-23807.812 | | E(HARM)=0.000 E(CDIH)=1.725 E(NCS )=0.000 E(NOE )=33.343 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= 0.0002 ----------------------- | Etotal =-18870.291 grad(E)=0.657 E(BOND)=599.454 E(ANGL)=200.337 | | E(DIHE)=2216.706 E(IMPR)=50.069 E(VDW )=1837.705 E(ELEC)=-23809.681 | | E(HARM)=0.000 E(CDIH)=1.760 E(NCS )=0.000 E(NOE )=33.359 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 671845 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 121 ------ stepsize= 0.0004 ----------------------- | Etotal =-18870.835 grad(E)=1.316 E(BOND)=599.819 E(ANGL)=200.663 | | E(DIHE)=2216.717 E(IMPR)=50.591 E(VDW )=1840.181 E(ELEC)=-23813.910 | | E(HARM)=0.000 E(CDIH)=1.742 E(NCS )=0.000 E(NOE )=33.362 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 122 ------ stepsize= -0.0001 ----------------------- | Etotal =-18871.061 grad(E)=0.823 E(BOND)=599.618 E(ANGL)=200.497 | | E(DIHE)=2216.711 E(IMPR)=50.133 E(VDW )=1839.304 E(ELEC)=-23812.429 | | E(HARM)=0.000 E(CDIH)=1.745 E(NCS )=0.000 E(NOE )=33.360 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 123 ------ stepsize= 0.0002 ----------------------- | Etotal =-18871.972 grad(E)=0.551 E(BOND)=599.755 E(ANGL)=200.592 | | E(DIHE)=2216.782 E(IMPR)=50.034 E(VDW )=1840.850 E(ELEC)=-23815.053 | | E(HARM)=0.000 E(CDIH)=1.720 E(NCS )=0.000 E(NOE )=33.347 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 124 ------ stepsize= 0.0000 ----------------------- | Etotal =-18872.004 grad(E)=0.648 E(BOND)=599.830 E(ANGL)=200.643 | | E(DIHE)=2216.800 E(IMPR)=50.101 E(VDW )=1841.202 E(ELEC)=-23815.642 | | E(HARM)=0.000 E(CDIH)=1.718 E(NCS )=0.000 E(NOE )=33.345 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0002 ----------------------- | Etotal =-18872.799 grad(E)=0.507 E(BOND)=599.359 E(ANGL)=200.315 | | E(DIHE)=2216.808 E(IMPR)=50.211 E(VDW )=1842.359 E(ELEC)=-23816.891 | | E(HARM)=0.000 E(CDIH)=1.706 E(NCS )=0.000 E(NOE )=33.336 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 126 ------ stepsize= 0.0001 ----------------------- | Etotal =-18872.914 grad(E)=0.700 E(BOND)=599.178 E(ANGL)=200.189 | | E(DIHE)=2216.815 E(IMPR)=50.442 E(VDW )=1843.004 E(ELEC)=-23817.577 | | E(HARM)=0.000 E(CDIH)=1.703 E(NCS )=0.000 E(NOE )=33.333 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 127 ------ stepsize= 0.0002 ----------------------- | Etotal =-18873.630 grad(E)=0.730 E(BOND)=598.585 E(ANGL)=199.749 | | E(DIHE)=2216.777 E(IMPR)=50.589 E(VDW )=1844.881 E(ELEC)=-23819.286 | | E(HARM)=0.000 E(CDIH)=1.743 E(NCS )=0.000 E(NOE )=33.332 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 128 ------ stepsize= 0.0000 ----------------------- | Etotal =-18873.664 grad(E)=0.590 E(BOND)=598.655 E(ANGL)=199.803 | | E(DIHE)=2216.783 E(IMPR)=50.468 E(VDW )=1844.549 E(ELEC)=-23818.988 | | E(HARM)=0.000 E(CDIH)=1.734 E(NCS )=0.000 E(NOE )=33.331 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 129 ------ stepsize= 0.0002 ----------------------- | Etotal =-18874.433 grad(E)=0.430 E(BOND)=598.689 E(ANGL)=199.717 | | E(DIHE)=2216.763 E(IMPR)=50.373 E(VDW )=1845.647 E(ELEC)=-23820.723 | | E(HARM)=0.000 E(CDIH)=1.751 E(NCS )=0.000 E(NOE )=33.350 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= 0.0002 ----------------------- | Etotal =-18874.613 grad(E)=0.609 E(BOND)=598.846 E(ANGL)=199.737 | | E(DIHE)=2216.753 E(IMPR)=50.468 E(VDW )=1846.505 E(ELEC)=-23822.059 | | E(HARM)=0.000 E(CDIH)=1.771 E(NCS )=0.000 E(NOE )=33.366 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 131 ------ stepsize= 0.0003 ----------------------- | Etotal =-18875.314 grad(E)=0.897 E(BOND)=599.878 E(ANGL)=200.031 | | E(DIHE)=2216.661 E(IMPR)=50.728 E(VDW )=1848.368 E(ELEC)=-23826.152 | | E(HARM)=0.000 E(CDIH)=1.750 E(NCS )=0.000 E(NOE )=33.423 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 132 ------ stepsize= -0.0001 ----------------------- | Etotal =-18875.366 grad(E)=0.701 E(BOND)=599.624 E(ANGL)=199.942 | | E(DIHE)=2216.678 E(IMPR)=50.556 E(VDW )=1847.979 E(ELEC)=-23825.307 | | E(HARM)=0.000 E(CDIH)=1.753 E(NCS )=0.000 E(NOE )=33.410 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 133 ------ stepsize= 0.0002 ----------------------- | Etotal =-18876.092 grad(E)=0.650 E(BOND)=600.338 E(ANGL)=200.077 | | E(DIHE)=2216.627 E(IMPR)=50.511 E(VDW )=1849.428 E(ELEC)=-23828.266 | | E(HARM)=0.000 E(CDIH)=1.739 E(NCS )=0.000 E(NOE )=33.452 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 134 ------ stepsize= 0.0000 ----------------------- | Etotal =-18876.093 grad(E)=0.628 E(BOND)=600.309 E(ANGL)=200.069 | | E(DIHE)=2216.629 E(IMPR)=50.498 E(VDW )=1849.380 E(ELEC)=-23828.168 | | E(HARM)=0.000 E(CDIH)=1.740 E(NCS )=0.000 E(NOE )=33.451 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 135 ------ stepsize= 0.0002 ----------------------- | Etotal =-18876.862 grad(E)=0.430 E(BOND)=600.425 E(ANGL)=199.756 | | E(DIHE)=2216.657 E(IMPR)=50.363 E(VDW )=1850.546 E(ELEC)=-23829.817 | | E(HARM)=0.000 E(CDIH)=1.745 E(NCS )=0.000 E(NOE )=33.462 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 136 ------ stepsize= 0.0001 ----------------------- | Etotal =-18876.961 grad(E)=0.561 E(BOND)=600.568 E(ANGL)=199.652 | | E(DIHE)=2216.677 E(IMPR)=50.429 E(VDW )=1851.149 E(ELEC)=-23830.655 | | E(HARM)=0.000 E(CDIH)=1.751 E(NCS )=0.000 E(NOE )=33.468 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 137 ------ stepsize= 0.0003 ----------------------- | Etotal =-18877.773 grad(E)=0.552 E(BOND)=600.556 E(ANGL)=199.065 | | E(DIHE)=2216.706 E(IMPR)=50.585 E(VDW )=1852.533 E(ELEC)=-23832.448 | | E(HARM)=0.000 E(CDIH)=1.765 E(NCS )=0.000 E(NOE )=33.465 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 138 ------ stepsize= 0.0001 ----------------------- | Etotal =-18877.795 grad(E)=0.650 E(BOND)=600.594 E(ANGL)=198.976 | | E(DIHE)=2216.713 E(IMPR)=50.677 E(VDW )=1852.807 E(ELEC)=-23832.796 | | E(HARM)=0.000 E(CDIH)=1.770 E(NCS )=0.000 E(NOE )=33.464 | | 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= 139 ------ stepsize= 0.0003 ----------------------- | Etotal =-18878.316 grad(E)=0.863 E(BOND)=601.103 E(ANGL)=198.922 | | E(DIHE)=2216.733 E(IMPR)=51.044 E(VDW )=1854.343 E(ELEC)=-23835.689 | | E(HARM)=0.000 E(CDIH)=1.781 E(NCS )=0.000 E(NOE )=33.447 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= -0.0001 ----------------------- | Etotal =-18878.401 grad(E)=0.602 E(BOND)=600.923 E(ANGL)=198.910 | | E(DIHE)=2216.726 E(IMPR)=50.792 E(VDW )=1853.919 E(ELEC)=-23834.901 | | E(HARM)=0.000 E(CDIH)=1.777 E(NCS )=0.000 E(NOE )=33.451 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 141 ------ stepsize= 0.0002 ----------------------- | Etotal =-18879.045 grad(E)=0.491 E(BOND)=601.248 E(ANGL)=199.240 | | E(DIHE)=2216.735 E(IMPR)=50.724 E(VDW )=1854.793 E(ELEC)=-23836.991 | | E(HARM)=0.000 E(CDIH)=1.778 E(NCS )=0.000 E(NOE )=33.426 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 142 ------ stepsize= 0.0001 ----------------------- | Etotal =-18879.084 grad(E)=0.616 E(BOND)=601.392 E(ANGL)=199.370 | | E(DIHE)=2216.740 E(IMPR)=50.784 E(VDW )=1855.067 E(ELEC)=-23837.638 | | E(HARM)=0.000 E(CDIH)=1.782 E(NCS )=0.000 E(NOE )=33.419 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 143 ------ stepsize= 0.0002 ----------------------- | Etotal =-18879.556 grad(E)=0.803 E(BOND)=601.469 E(ANGL)=199.813 | | E(DIHE)=2216.811 E(IMPR)=50.749 E(VDW )=1856.217 E(ELEC)=-23839.757 | | E(HARM)=0.000 E(CDIH)=1.796 E(NCS )=0.000 E(NOE )=33.347 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 144 ------ stepsize= -0.0001 ----------------------- | Etotal =-18879.606 grad(E)=0.597 E(BOND)=601.423 E(ANGL)=199.691 | | E(DIHE)=2216.794 E(IMPR)=50.647 E(VDW )=1855.944 E(ELEC)=-23839.259 | | E(HARM)=0.000 E(CDIH)=1.792 E(NCS )=0.000 E(NOE )=33.363 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 145 ------ stepsize= 0.0002 ----------------------- | Etotal =-18880.253 grad(E)=0.426 E(BOND)=600.987 E(ANGL)=199.712 | | E(DIHE)=2216.917 E(IMPR)=50.413 E(VDW )=1856.775 E(ELEC)=-23840.147 | | E(HARM)=0.000 E(CDIH)=1.797 E(NCS )=0.000 E(NOE )=33.292 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 146 ------ stepsize= 0.0001 ----------------------- | Etotal =-18880.324 grad(E)=0.558 E(BOND)=600.851 E(ANGL)=199.763 | | E(DIHE)=2216.976 E(IMPR)=50.412 E(VDW )=1857.161 E(ELEC)=-23840.551 | | E(HARM)=0.000 E(CDIH)=1.803 E(NCS )=0.000 E(NOE )=33.260 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 147 ------ stepsize= 0.0003 ----------------------- | Etotal =-18880.915 grad(E)=0.650 E(BOND)=600.311 E(ANGL)=199.734 | | E(DIHE)=2216.959 E(IMPR)=50.461 E(VDW )=1858.151 E(ELEC)=-23841.497 | | E(HARM)=0.000 E(CDIH)=1.796 E(NCS )=0.000 E(NOE )=33.170 | | 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= 148 ------ stepsize= 0.0000 ----------------------- | Etotal =-18880.916 grad(E)=0.619 E(BOND)=600.331 E(ANGL)=199.731 | | E(DIHE)=2216.960 E(IMPR)=50.441 E(VDW )=1858.103 E(ELEC)=-23841.451 | | E(HARM)=0.000 E(CDIH)=1.796 E(NCS )=0.000 E(NOE )=33.174 | | 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= 149 ------ stepsize= 0.0002 ----------------------- | Etotal =-18881.455 grad(E)=0.588 E(BOND)=600.177 E(ANGL)=199.782 | | E(DIHE)=2216.878 E(IMPR)=50.596 E(VDW )=1858.972 E(ELEC)=-23842.752 | | E(HARM)=0.000 E(CDIH)=1.786 E(NCS )=0.000 E(NOE )=33.104 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0000 ----------------------- | Etotal =-18881.460 grad(E)=0.538 E(BOND)=600.180 E(ANGL)=199.771 | | E(DIHE)=2216.885 E(IMPR)=50.554 E(VDW )=1858.900 E(ELEC)=-23842.646 | | E(HARM)=0.000 E(CDIH)=1.787 E(NCS )=0.000 E(NOE )=33.110 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 151 ------ stepsize= 0.0002 ----------------------- | Etotal =-18882.029 grad(E)=0.368 E(BOND)=600.362 E(ANGL)=199.909 | | E(DIHE)=2216.979 E(IMPR)=50.487 E(VDW )=1859.458 E(ELEC)=-23844.072 | | E(HARM)=0.000 E(CDIH)=1.780 E(NCS )=0.000 E(NOE )=33.067 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 152 ------ stepsize= 0.0001 ----------------------- | Etotal =-18882.140 grad(E)=0.494 E(BOND)=600.568 E(ANGL)=200.054 | | E(DIHE)=2217.047 E(IMPR)=50.567 E(VDW )=1859.841 E(ELEC)=-23845.034 | | E(HARM)=0.000 E(CDIH)=1.778 E(NCS )=0.000 E(NOE )=33.040 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 153 ------ stepsize= 0.0003 ----------------------- | Etotal =-18882.813 grad(E)=0.446 E(BOND)=600.871 E(ANGL)=200.028 | | E(DIHE)=2217.051 E(IMPR)=50.629 E(VDW )=1860.686 E(ELEC)=-23846.835 | | E(HARM)=0.000 E(CDIH)=1.777 E(NCS )=0.000 E(NOE )=32.980 | | 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= 154 ------ stepsize= 0.0001 ----------------------- | Etotal =-18882.832 grad(E)=0.526 E(BOND)=600.972 E(ANGL)=200.048 | | E(DIHE)=2217.052 E(IMPR)=50.685 E(VDW )=1860.858 E(ELEC)=-23847.196 | | E(HARM)=0.000 E(CDIH)=1.780 E(NCS )=0.000 E(NOE )=32.969 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 155 ------ stepsize= 0.0003 ----------------------- | Etotal =-18883.260 grad(E)=0.814 E(BOND)=601.120 E(ANGL)=199.855 | | E(DIHE)=2217.056 E(IMPR)=50.869 E(VDW )=1861.779 E(ELEC)=-23848.656 | | E(HARM)=0.000 E(CDIH)=1.800 E(NCS )=0.000 E(NOE )=32.917 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 156 ------ stepsize= -0.0001 ----------------------- | Etotal =-18883.333 grad(E)=0.572 E(BOND)=601.043 E(ANGL)=199.884 | | E(DIHE)=2217.053 E(IMPR)=50.693 E(VDW )=1861.522 E(ELEC)=-23848.254 | | E(HARM)=0.000 E(CDIH)=1.794 E(NCS )=0.000 E(NOE )=32.931 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 157 ------ stepsize= 0.0002 ----------------------- | Etotal =-18883.943 grad(E)=0.426 E(BOND)=601.036 E(ANGL)=199.729 | | E(DIHE)=2217.088 E(IMPR)=50.522 E(VDW )=1862.146 E(ELEC)=-23849.196 | | E(HARM)=0.000 E(CDIH)=1.811 E(NCS )=0.000 E(NOE )=32.922 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 158 ------ stepsize= 0.0001 ----------------------- | Etotal =-18883.973 grad(E)=0.519 E(BOND)=601.076 E(ANGL)=199.712 | | E(DIHE)=2217.099 E(IMPR)=50.536 E(VDW )=1862.321 E(ELEC)=-23849.455 | | E(HARM)=0.000 E(CDIH)=1.818 E(NCS )=0.000 E(NOE )=32.919 | | 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= 159 ------ stepsize= 0.0003 ----------------------- | Etotal =-18884.389 grad(E)=0.724 E(BOND)=601.259 E(ANGL)=199.656 | | E(DIHE)=2217.115 E(IMPR)=50.705 E(VDW )=1863.023 E(ELEC)=-23850.891 | | E(HARM)=0.000 E(CDIH)=1.802 E(NCS )=0.000 E(NOE )=32.941 | | 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= 160 ------ stepsize= 0.0000 ----------------------- | Etotal =-18884.406 grad(E)=0.598 E(BOND)=601.213 E(ANGL)=199.655 | | E(DIHE)=2217.112 E(IMPR)=50.619 E(VDW )=1862.905 E(ELEC)=-23850.652 | | E(HARM)=0.000 E(CDIH)=1.805 E(NCS )=0.000 E(NOE )=32.937 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 161 ------ stepsize= 0.0002 ----------------------- | Etotal =-18884.929 grad(E)=0.393 E(BOND)=601.492 E(ANGL)=199.687 | | E(DIHE)=2217.109 E(IMPR)=50.555 E(VDW )=1863.483 E(ELEC)=-23852.018 | | E(HARM)=0.000 E(CDIH)=1.791 E(NCS )=0.000 E(NOE )=32.972 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 162 ------ stepsize= 0.0000 ----------------------- | Etotal =-18884.952 grad(E)=0.470 E(BOND)=601.594 E(ANGL)=199.717 | | E(DIHE)=2217.109 E(IMPR)=50.593 E(VDW )=1863.635 E(ELEC)=-23852.371 | | E(HARM)=0.000 E(CDIH)=1.790 E(NCS )=0.000 E(NOE )=32.981 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 163 ------ stepsize= 0.0002 ----------------------- | Etotal =-18885.406 grad(E)=0.403 E(BOND)=601.742 E(ANGL)=199.715 | | E(DIHE)=2217.117 E(IMPR)=50.529 E(VDW )=1863.988 E(ELEC)=-23853.286 | | E(HARM)=0.000 E(CDIH)=1.786 E(NCS )=0.000 E(NOE )=33.003 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 164 ------ stepsize= 0.0001 ----------------------- | Etotal =-18885.474 grad(E)=0.571 E(BOND)=601.873 E(ANGL)=199.746 | | E(DIHE)=2217.125 E(IMPR)=50.593 E(VDW )=1864.193 E(ELEC)=-23853.807 | | E(HARM)=0.000 E(CDIH)=1.786 E(NCS )=0.000 E(NOE )=33.016 | | 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= 165 ------ stepsize= 0.0002 ----------------------- | Etotal =-18885.864 grad(E)=0.640 E(BOND)=601.944 E(ANGL)=199.620 | | E(DIHE)=2217.179 E(IMPR)=50.570 E(VDW )=1864.669 E(ELEC)=-23854.697 | | E(HARM)=0.000 E(CDIH)=1.801 E(NCS )=0.000 E(NOE )=33.048 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 166 ------ stepsize= 0.0000 ----------------------- | Etotal =-18885.891 grad(E)=0.498 E(BOND)=601.910 E(ANGL)=199.632 | | E(DIHE)=2217.168 E(IMPR)=50.507 E(VDW )=1864.571 E(ELEC)=-23854.517 | | E(HARM)=0.000 E(CDIH)=1.797 E(NCS )=0.000 E(NOE )=33.041 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 167 ------ stepsize= 0.0002 ----------------------- | Etotal =-18886.336 grad(E)=0.347 E(BOND)=601.626 E(ANGL)=199.437 | | E(DIHE)=2217.208 E(IMPR)=50.386 E(VDW )=1864.812 E(ELEC)=-23854.673 | | E(HARM)=0.000 E(CDIH)=1.808 E(NCS )=0.000 E(NOE )=33.061 | | 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= 168 ------ stepsize= 0.0001 ----------------------- | Etotal =-18886.418 grad(E)=0.470 E(BOND)=601.496 E(ANGL)=199.345 | | E(DIHE)=2217.239 E(IMPR)=50.413 E(VDW )=1864.971 E(ELEC)=-23854.771 | | E(HARM)=0.000 E(CDIH)=1.816 E(NCS )=0.000 E(NOE )=33.074 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 169 ------ stepsize= 0.0003 ----------------------- | Etotal =-18886.973 grad(E)=0.373 E(BOND)=601.158 E(ANGL)=199.279 | | E(DIHE)=2217.342 E(IMPR)=50.301 E(VDW )=1865.258 E(ELEC)=-23855.232 | | E(HARM)=0.000 E(CDIH)=1.808 E(NCS )=0.000 E(NOE )=33.115 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 170 ------ stepsize= 0.0001 ----------------------- | Etotal =-18886.996 grad(E)=0.447 E(BOND)=601.113 E(ANGL)=199.286 | | E(DIHE)=2217.370 E(IMPR)=50.317 E(VDW )=1865.330 E(ELEC)=-23855.344 | | E(HARM)=0.000 E(CDIH)=1.808 E(NCS )=0.000 E(NOE )=33.125 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 171 ------ stepsize= 0.0004 ----------------------- | Etotal =-18887.387 grad(E)=0.674 E(BOND)=601.162 E(ANGL)=199.370 | | E(DIHE)=2217.342 E(IMPR)=50.595 E(VDW )=1865.632 E(ELEC)=-23856.485 | | E(HARM)=0.000 E(CDIH)=1.804 E(NCS )=0.000 E(NOE )=33.192 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 172 ------ stepsize= -0.0001 ----------------------- | Etotal =-18887.413 grad(E)=0.533 E(BOND)=601.130 E(ANGL)=199.338 | | E(DIHE)=2217.347 E(IMPR)=50.478 E(VDW )=1865.571 E(ELEC)=-23856.258 | | E(HARM)=0.000 E(CDIH)=1.804 E(NCS )=0.000 E(NOE )=33.178 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 173 ------ stepsize= 0.0002 ----------------------- | Etotal =-18887.861 grad(E)=0.439 E(BOND)=601.212 E(ANGL)=199.329 | | E(DIHE)=2217.348 E(IMPR)=50.606 E(VDW )=1865.773 E(ELEC)=-23857.188 | | E(HARM)=0.000 E(CDIH)=1.813 E(NCS )=0.000 E(NOE )=33.247 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 174 ------ stepsize= 0.0000 ----------------------- | Etotal =-18887.863 grad(E)=0.473 E(BOND)=601.227 E(ANGL)=199.334 | | E(DIHE)=2217.348 E(IMPR)=50.635 E(VDW )=1865.790 E(ELEC)=-23857.263 | | E(HARM)=0.000 E(CDIH)=1.814 E(NCS )=0.000 E(NOE )=33.252 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0002 ----------------------- | Etotal =-18888.263 grad(E)=0.441 E(BOND)=601.103 E(ANGL)=199.130 | | E(DIHE)=2217.401 E(IMPR)=50.774 E(VDW )=1865.907 E(ELEC)=-23857.697 | | E(HARM)=0.000 E(CDIH)=1.803 E(NCS )=0.000 E(NOE )=33.315 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 176 ------ stepsize= 0.0000 ----------------------- | Etotal =-18888.274 grad(E)=0.514 E(BOND)=601.095 E(ANGL)=199.102 | | E(DIHE)=2217.411 E(IMPR)=50.837 E(VDW )=1865.930 E(ELEC)=-23857.778 | | E(HARM)=0.000 E(CDIH)=1.802 E(NCS )=0.000 E(NOE )=33.327 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 177 ------ stepsize= 0.0002 ----------------------- | Etotal =-18888.636 grad(E)=0.518 E(BOND)=601.007 E(ANGL)=198.826 | | E(DIHE)=2217.417 E(IMPR)=50.961 E(VDW )=1866.052 E(ELEC)=-23858.087 | | E(HARM)=0.000 E(CDIH)=1.792 E(NCS )=0.000 E(NOE )=33.397 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 178 ------ stepsize= 0.0000 ----------------------- | Etotal =-18888.641 grad(E)=0.460 E(BOND)=601.007 E(ANGL)=198.849 | | E(DIHE)=2217.416 E(IMPR)=50.921 E(VDW )=1866.039 E(ELEC)=-23858.055 | | E(HARM)=0.000 E(CDIH)=1.793 E(NCS )=0.000 E(NOE )=33.390 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 179 ------ stepsize= 0.0002 ----------------------- | Etotal =-18889.027 grad(E)=0.362 E(BOND)=601.103 E(ANGL)=198.773 | | E(DIHE)=2217.397 E(IMPR)=50.874 E(VDW )=1866.141 E(ELEC)=-23858.521 | | E(HARM)=0.000 E(CDIH)=1.785 E(NCS )=0.000 E(NOE )=33.420 | | 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= 180 ------ stepsize= 0.0001 ----------------------- | Etotal =-18889.078 grad(E)=0.490 E(BOND)=601.194 E(ANGL)=198.759 | | E(DIHE)=2217.388 E(IMPR)=50.925 E(VDW )=1866.197 E(ELEC)=-23858.762 | | E(HARM)=0.000 E(CDIH)=1.784 E(NCS )=0.000 E(NOE )=33.437 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 181 ------ stepsize= 0.0002 ----------------------- | Etotal =-18889.371 grad(E)=0.652 E(BOND)=601.685 E(ANGL)=198.962 | | E(DIHE)=2217.416 E(IMPR)=50.914 E(VDW )=1866.423 E(ELEC)=-23860.048 | | E(HARM)=0.000 E(CDIH)=1.816 E(NCS )=0.000 E(NOE )=33.462 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 182 ------ stepsize= -0.0001 ----------------------- | Etotal =-18889.407 grad(E)=0.478 E(BOND)=601.544 E(ANGL)=198.898 | | E(DIHE)=2217.409 E(IMPR)=50.844 E(VDW )=1866.365 E(ELEC)=-23859.729 | | E(HARM)=0.000 E(CDIH)=1.807 E(NCS )=0.000 E(NOE )=33.455 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 183 ------ stepsize= 0.0002 ----------------------- | Etotal =-18889.813 grad(E)=0.325 E(BOND)=601.901 E(ANGL)=199.061 | | E(DIHE)=2217.421 E(IMPR)=50.779 E(VDW )=1866.546 E(ELEC)=-23860.815 | | E(HARM)=0.000 E(CDIH)=1.839 E(NCS )=0.000 E(NOE )=33.454 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 184 ------ stepsize= 0.0001 ----------------------- | Etotal =-18889.852 grad(E)=0.411 E(BOND)=602.087 E(ANGL)=199.154 | | E(DIHE)=2217.427 E(IMPR)=50.815 E(VDW )=1866.624 E(ELEC)=-23861.267 | | E(HARM)=0.000 E(CDIH)=1.853 E(NCS )=0.000 E(NOE )=33.454 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 185 ------ stepsize= 0.0003 ----------------------- | Etotal =-18890.268 grad(E)=0.333 E(BOND)=602.162 E(ANGL)=199.002 | | E(DIHE)=2217.495 E(IMPR)=50.838 E(VDW )=1866.786 E(ELEC)=-23861.830 | | E(HARM)=0.000 E(CDIH)=1.843 E(NCS )=0.000 E(NOE )=33.436 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 186 ------ stepsize= 0.0001 ----------------------- | Etotal =-18890.305 grad(E)=0.431 E(BOND)=602.234 E(ANGL)=198.967 | | E(DIHE)=2217.524 E(IMPR)=50.901 E(VDW )=1866.854 E(ELEC)=-23862.053 | | E(HARM)=0.000 E(CDIH)=1.840 E(NCS )=0.000 E(NOE )=33.429 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 187 ------ stepsize= 0.0003 ----------------------- | Etotal =-18890.617 grad(E)=0.610 E(BOND)=602.092 E(ANGL)=198.536 | | E(DIHE)=2217.492 E(IMPR)=51.091 E(VDW )=1867.092 E(ELEC)=-23862.133 | | E(HARM)=0.000 E(CDIH)=1.817 E(NCS )=0.000 E(NOE )=33.396 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 188 ------ stepsize= -0.0001 ----------------------- | Etotal =-18890.650 grad(E)=0.457 E(BOND)=602.102 E(ANGL)=198.623 | | E(DIHE)=2217.499 E(IMPR)=50.983 E(VDW )=1867.034 E(ELEC)=-23862.115 | | E(HARM)=0.000 E(CDIH)=1.821 E(NCS )=0.000 E(NOE )=33.404 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 189 ------ stepsize= 0.0002 ----------------------- | Etotal =-18891.020 grad(E)=0.401 E(BOND)=601.924 E(ANGL)=198.414 | | E(DIHE)=2217.521 E(IMPR)=50.946 E(VDW )=1867.197 E(ELEC)=-23862.233 | | E(HARM)=0.000 E(CDIH)=1.835 E(NCS )=0.000 E(NOE )=33.377 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 190 ------ stepsize= 0.0000 ----------------------- | Etotal =-18891.021 grad(E)=0.429 E(BOND)=601.917 E(ANGL)=198.403 | | E(DIHE)=2217.523 E(IMPR)=50.957 E(VDW )=1867.209 E(ELEC)=-23862.242 | | E(HARM)=0.000 E(CDIH)=1.837 E(NCS )=0.000 E(NOE )=33.375 | | 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= 191 ------ stepsize= 0.0002 ----------------------- | Etotal =-18891.362 grad(E)=0.460 E(BOND)=601.803 E(ANGL)=198.556 | | E(DIHE)=2217.583 E(IMPR)=50.931 E(VDW )=1867.325 E(ELEC)=-23862.755 | | E(HARM)=0.000 E(CDIH)=1.851 E(NCS )=0.000 E(NOE )=33.344 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 192 ------ stepsize= 0.0000 ----------------------- | Etotal =-18891.363 grad(E)=0.485 E(BOND)=601.802 E(ANGL)=198.567 | | E(DIHE)=2217.586 E(IMPR)=50.940 E(VDW )=1867.332 E(ELEC)=-23862.784 | | E(HARM)=0.000 E(CDIH)=1.851 E(NCS )=0.000 E(NOE )=33.342 | | 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= 193 ------ stepsize= 0.0002 ----------------------- | Etotal =-18891.645 grad(E)=0.492 E(BOND)=601.701 E(ANGL)=198.885 | | E(DIHE)=2217.634 E(IMPR)=50.898 E(VDW )=1867.414 E(ELEC)=-23863.335 | | E(HARM)=0.000 E(CDIH)=1.849 E(NCS )=0.000 E(NOE )=33.308 | | 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= 194 ------ stepsize= 0.0000 ----------------------- | Etotal =-18891.654 grad(E)=0.414 E(BOND)=601.707 E(ANGL)=198.831 | | E(DIHE)=2217.627 E(IMPR)=50.871 E(VDW )=1867.401 E(ELEC)=-23863.253 | | E(HARM)=0.000 E(CDIH)=1.849 E(NCS )=0.000 E(NOE )=33.313 | | 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= 195 ------ stepsize= 0.0002 ----------------------- | Etotal =-18891.952 grad(E)=0.299 E(BOND)=601.498 E(ANGL)=198.956 | | E(DIHE)=2217.618 E(IMPR)=50.803 E(VDW )=1867.412 E(ELEC)=-23863.349 | | E(HARM)=0.000 E(CDIH)=1.827 E(NCS )=0.000 E(NOE )=33.284 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 196 ------ stepsize= 0.0001 ----------------------- | Etotal =-18892.022 grad(E)=0.408 E(BOND)=601.384 E(ANGL)=199.084 | | E(DIHE)=2217.613 E(IMPR)=50.821 E(VDW )=1867.423 E(ELEC)=-23863.421 | | E(HARM)=0.000 E(CDIH)=1.811 E(NCS )=0.000 E(NOE )=33.262 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 197 ------ stepsize= 0.0003 ----------------------- | Etotal =-18892.266 grad(E)=0.616 E(BOND)=600.949 E(ANGL)=198.992 | | E(DIHE)=2217.683 E(IMPR)=50.860 E(VDW )=1867.409 E(ELEC)=-23863.203 | | E(HARM)=0.000 E(CDIH)=1.832 E(NCS )=0.000 E(NOE )=33.210 | | 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= 198 ------ stepsize= -0.0001 ----------------------- | Etotal =-18892.296 grad(E)=0.454 E(BOND)=601.040 E(ANGL)=199.004 | | E(DIHE)=2217.665 E(IMPR)=50.792 E(VDW )=1867.411 E(ELEC)=-23863.258 | | E(HARM)=0.000 E(CDIH)=1.826 E(NCS )=0.000 E(NOE )=33.223 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 199 ------ stepsize= 0.0002 ----------------------- | Etotal =-18892.598 grad(E)=0.358 E(BOND)=600.829 E(ANGL)=198.820 | | E(DIHE)=2217.781 E(IMPR)=50.762 E(VDW )=1867.385 E(ELEC)=-23863.213 | | E(HARM)=0.000 E(CDIH)=1.855 E(NCS )=0.000 E(NOE )=33.183 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0000 ----------------------- | Etotal =-18892.601 grad(E)=0.391 E(BOND)=600.814 E(ANGL)=198.804 | | E(DIHE)=2217.794 E(IMPR)=50.775 E(VDW )=1867.382 E(ELEC)=-23863.208 | | E(HARM)=0.000 E(CDIH)=1.858 E(NCS )=0.000 E(NOE )=33.179 | | 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 | ------------------------------------------------------------------------------- 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. = 0.024, #(violat.> 0.5)= 0 of 1137 NOEs NOEPRI: RMS diff. class NIL = 0.024, #(viol.> 0.5)= 0 of 1137 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 0.000000E+00 (real) X-PLOR> print threshold=0.5 noe NOEPRI: RMS diff. = 0.024, #(violat.> 0.5)= 0 of 1137 NOEs NOEPRI: RMS diff. class NIL = 0.024, #(viol.> 0.5)= 0 of 1137 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 0.000000E+00 (real) X-PLOR> print threshold=0.4 noe NOEPRI: RMS diff. = 0.024, #(violat.> 0.4)= 0 of 1137 NOEs NOEPRI: RMS diff. class NIL = 0.024, #(viol.> 0.4)= 0 of 1137 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 0.000000E+00 (real) X-PLOR> print threshold=0.3 noe NOEPRI: RMS diff. = 0.024, #(violat.> 0.3)= 0 of 1137 NOEs NOEPRI: RMS diff. class NIL = 0.024, #(viol.> 0.3)= 0 of 1137 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 0.000000E+00 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 117 ========== set-i-atoms 34 LEU HN set-j-atoms 34 LEU HG R= 4.111 NOE= 0.00 (- 0.00/+ 3.89) Delta= -0.221 E(NOE)= 2.449 ========== spectrum 1 restraint 587 ========== set-i-atoms 81 LEU HN set-j-atoms 81 LEU HB1 R= 3.302 NOE= 0.00 (- 0.00/+ 3.02) Delta= -0.282 E(NOE)= 3.982 ========== spectrum 1 restraint 599 ========== set-i-atoms 75 ARG HN set-j-atoms 75 ARG HB1 R= 3.476 NOE= 0.00 (- 0.00/+ 3.24) Delta= -0.236 E(NOE)= 2.773 NOEPRI: RMS diff. = 0.024, #(violat.> 0.2)= 3 of 1137 NOEs NOEPRI: RMS diff. class NIL = 0.024, #(viol.> 0.2)= 3 of 1137 NOEs X-PLOR> evaluate ($v_noe_0.2 = $violations) EVALUATE: symbol $V_NOE_0.2 set to 3.00000 (real) X-PLOR> print threshold=0.1 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 4 ========== set-i-atoms 4 VAL HA set-j-atoms 5 HIS HN R= 3.079 NOE= 0.00 (- 0.00/+ 2.96) Delta= -0.119 E(NOE)= 0.713 ========== spectrum 1 restraint 8 ========== set-i-atoms 99 LYS HN set-j-atoms 99 LYS HA R= 2.818 NOE= 0.00 (- 0.00/+ 2.65) Delta= -0.168 E(NOE)= 1.404 ========== spectrum 1 restraint 50 ========== set-i-atoms 74 TYR HN set-j-atoms 74 TYR HB1 R= 3.630 NOE= 0.00 (- 0.00/+ 3.52) Delta= -0.110 E(NOE)= 0.607 ========== spectrum 1 restraint 84 ========== set-i-atoms 90 VAL HA set-j-atoms 91 ILE HB R= 4.095 NOE= 0.00 (- 0.00/+ 3.95) Delta= -0.145 E(NOE)= 1.048 ========== spectrum 1 restraint 92 ========== set-i-atoms 79 SER HA set-j-atoms 80 ASN HN R= 2.851 NOE= 0.00 (- 0.00/+ 2.74) Delta= -0.111 E(NOE)= 0.616 ========== spectrum 1 restraint 117 ========== set-i-atoms 34 LEU HN set-j-atoms 34 LEU HG R= 4.111 NOE= 0.00 (- 0.00/+ 3.89) Delta= -0.221 E(NOE)= 2.449 ========== spectrum 1 restraint 231 ========== set-i-atoms 39 ILE HG21 39 ILE HG22 39 ILE HG23 set-j-atoms 52 THR HB R= 4.438 NOE= 0.00 (- 0.00/+ 4.30) Delta= -0.138 E(NOE)= 0.949 ========== spectrum 1 restraint 278 ========== set-i-atoms 14 LEU HD11 14 LEU HD12 14 LEU HD13 set-j-atoms 42 TRP HZ2 R= 5.833 NOE= 0.00 (- 0.00/+ 5.73) Delta= -0.103 E(NOE)= 0.525 ========== spectrum 1 restraint 445 ========== set-i-atoms 69 LYS HN set-j-atoms 69 LYS HB1 R= 3.568 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.118 E(NOE)= 0.699 ========== spectrum 1 restraint 476 ========== set-i-atoms 76 SER HN set-j-atoms 76 SER HB1 R= 3.563 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.113 E(NOE)= 0.639 ========== spectrum 1 restraint 482 ========== set-i-atoms 3 GLU HN set-j-atoms 3 GLU HA R= 2.784 NOE= 0.00 (- 0.00/+ 2.68) Delta= -0.104 E(NOE)= 0.537 ========== spectrum 1 restraint 508 ========== set-i-atoms 78 VAL HA set-j-atoms 79 SER HN R= 3.350 NOE= 0.00 (- 0.00/+ 3.21) Delta= -0.140 E(NOE)= 0.986 ========== spectrum 1 restraint 521 ========== set-i-atoms 19 ASP HN set-j-atoms 19 ASP HB2 R= 3.701 NOE= 0.00 (- 0.00/+ 3.58) Delta= -0.121 E(NOE)= 0.731 ========== spectrum 1 restraint 536 ========== set-i-atoms 73 ASP HN set-j-atoms 73 ASP HB1 R= 3.516 NOE= 0.00 (- 0.00/+ 3.39) Delta= -0.126 E(NOE)= 0.796 ========== spectrum 1 restraint 544 ========== set-i-atoms 47 GLU HB1 set-j-atoms 48 ASN HN R= 3.776 NOE= 0.00 (- 0.00/+ 3.67) Delta= -0.106 E(NOE)= 0.564 ========== spectrum 1 restraint 585 ========== set-i-atoms 70 THR HN set-j-atoms 70 THR HB R= 3.530 NOE= 0.00 (- 0.00/+ 3.36) Delta= -0.170 E(NOE)= 1.446 ========== spectrum 1 restraint 587 ========== set-i-atoms 81 LEU HN set-j-atoms 81 LEU HB1 R= 3.302 NOE= 0.00 (- 0.00/+ 3.02) Delta= -0.282 E(NOE)= 3.982 ========== spectrum 1 restraint 589 ========== set-i-atoms 82 ALA HN set-j-atoms 82 ALA HA R= 2.836 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.126 E(NOE)= 0.789 ========== spectrum 1 restraint 599 ========== set-i-atoms 75 ARG HN set-j-atoms 75 ARG HB1 R= 3.476 NOE= 0.00 (- 0.00/+ 3.24) Delta= -0.236 E(NOE)= 2.773 ========== spectrum 1 restraint 616 ========== set-i-atoms 8 LEU HN set-j-atoms 26 PRO HA R= 3.279 NOE= 0.00 (- 0.00/+ 3.17) Delta= -0.109 E(NOE)= 0.589 ========== spectrum 1 restraint 619 ========== set-i-atoms 41 GLU HN set-j-atoms 41 GLU HB1 R= 3.474 NOE= 0.00 (- 0.00/+ 3.33) Delta= -0.144 E(NOE)= 1.035 ========== spectrum 1 restraint 652 ========== set-i-atoms 42 TRP HE1 set-j-atoms 50 PRO HB1 R= 4.743 NOE= 0.00 (- 0.00/+ 4.63) Delta= -0.113 E(NOE)= 0.635 ========== spectrum 1 restraint 714 ========== set-i-atoms 10 ILE HB set-j-atoms 25 PHE HZ R= 3.583 NOE= 0.00 (- 0.00/+ 3.44) Delta= -0.143 E(NOE)= 1.024 ========== spectrum 1 restraint 1084 ========== set-i-atoms 72 LYS HA set-j-atoms 75 ARG HD1 75 ARG HD2 R= 5.452 NOE= 0.00 (- 0.00/+ 5.33) Delta= -0.122 E(NOE)= 0.743 NOEPRI: RMS diff. = 0.024, #(violat.> 0.1)= 24 of 1137 NOEs NOEPRI: RMS diff. class NIL = 0.024, #(viol.> 0.1)= 24 of 1137 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 24.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.241583E-01 (real) X-PLOR> X-PLOR> print threshold=$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= 0.500 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.500011 (real) X-PLOR> evaluate ($v_cdih = $violations) EVALUATE: symbol $V_CDIH set to 0.000000E+00 (real) X-PLOR> X-PLOR> coupl print thres = $accept.coup class c1 end The following couplings have delta J greater than the cutoff: (calculated J) (observed J) (delta J) RMS diff. = 0.000, #(violat.> 1.00)= 0. of 0 J-couplings X-PLOR> evaluate ($rms_coup = $result) EVALUATE: symbol $RMS_COUP set to 0.000000E+00 (real) X-PLOR> evaluate ($v_coup = $violations) EVALUATE: symbol $V_COUP set to 0.000000E+00 (real) X-PLOR> X-PLOR> sani print threshold = $accept.sani class rdc1 end The following anisotropies have delta SANI greater than the cutoff: (calc Anis) (obs Anis) (delta Anis) X-PLOR> evaluate ($rms_sani = $result) EVALUATE: symbol $RMS_SANI set to 0.000000E+00 (real) X-PLOR> evaluate ($v_sani = $violations) EVALUATE: symbol $V_SANI set to 0.000000E+00 (real) X-PLOR> X-PLOR> vean print threshold = $accept.vean class vea1 end The following vectorangles have delta greater than the cutoff: (calculated)(observed borderA borderB borderC borderD)(delta) RMS diff. = 0.000, #(violat.> 5.00)= 0. of 0 vectorangles X-PLOR> evaluate( $rms_vean = $result) EVALUATE: symbol $RMS_VEAN set to 0.000000E+00 (real) X-PLOR> evaluate( $v_vean = $violations) EVALUATE: symbol $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 81 N | 81 CA ) 1.403 1.458 -0.055 0.753 250.000 ( 90 C | 91 N ) 1.278 1.329 -0.051 0.638 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 2 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.189981E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 2.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 3 N | 3 CA | 3 HA ) 102.750 108.051 -5.301 0.428 50.000 ( 5 HN | 5 N | 5 CA ) 124.343 119.237 5.106 0.397 50.000 ( 4 C | 5 N | 5 HN ) 114.009 119.249 -5.240 0.418 50.000 ( 23 N | 23 CA | 23 C ) 106.052 111.140 -5.088 1.971 250.000 ( 34 HN | 34 N | 34 CA ) 113.546 119.237 -5.691 0.493 50.000 ( 34 CB | 34 CG | 34 HG ) 101.143 109.249 -8.106 1.001 50.000 ( 34 HG | 34 CG | 34 CD1 ) 113.446 108.128 5.318 0.431 50.000 ( 47 N | 47 CA | 47 HA ) 102.444 108.051 -5.607 0.479 50.000 ( 66 N | 66 CA | 66 C ) 105.579 111.140 -5.561 2.355 250.000 ( 70 HN | 70 N | 70 CA ) 114.160 119.237 -5.076 0.392 50.000 ( 75 HN | 75 N | 75 CA ) 112.373 119.237 -6.864 0.718 50.000 ( 74 C | 75 N | 75 HN ) 124.546 119.249 5.297 0.427 50.000 ( 78 C | 79 N | 79 HN ) 114.183 119.249 -5.066 0.391 50.000 ( 81 HN | 81 N | 81 CA ) 110.650 119.237 -8.587 1.123 50.000 ( 80 C | 81 N | 81 HN ) 126.710 119.249 7.461 0.848 50.000 ( 91 CA | 91 CB | 91 HB ) 102.038 108.278 -6.239 0.593 50.000 ( 101 N | 101 CA | 101 C ) 105.102 111.140 -6.038 2.776 250.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 17 RMS deviation= 1.042 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.04176 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 17.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 11 CA | 11 C | 12 N | 12 CA ) -173.849 180.000 -6.151 1.153 100.000 0 ( 14 CA | 14 C | 15 N | 15 CA ) 172.606 180.000 7.394 1.665 100.000 0 ( 25 CA | 25 C | 26 N | 26 CA ) 170.988 180.000 9.012 2.474 100.000 0 ( 31 CA | 31 C | 32 N | 32 CA ) 174.371 180.000 5.629 0.965 100.000 0 ( 54 CA | 54 C | 55 N | 55 CA ) -172.819 180.000 -7.181 1.571 100.000 0 ( 59 CA | 59 C | 60 N | 60 CA ) 174.278 180.000 5.722 0.997 100.000 0 ( 66 CA | 66 C | 67 N | 67 CA ) -171.480 180.000 -8.520 2.211 100.000 0 ( 67 CA | 67 C | 68 N | 68 CA ) -174.964 180.000 -5.036 0.773 100.000 0 ( 70 CA | 70 C | 71 N | 71 CA ) 174.552 180.000 5.448 0.904 100.000 0 ( 75 CA | 75 C | 76 N | 76 CA ) 174.762 180.000 5.238 0.836 100.000 0 ( 92 CA | 92 C | 93 N | 93 CA ) 174.532 180.000 5.468 0.911 100.000 0 ( 96 CA | 96 C | 97 N | 97 CA ) 172.660 180.000 7.340 1.641 100.000 0 ( 97 CA | 97 C | 98 N | 98 CA ) -169.021 180.000 -10.979 3.672 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 13 RMS deviation= 1.293 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.29257 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 13.0000 (real) X-PLOR> X-PLOR> if ($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 5018 SELRPN> (not resname TIP* and not resname ANI) SELRPN: 1586 atoms have been selected out of 5018 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 155138 intra-atom interactions --------------- cycle= 1 -------------------------------------------------- | Etotal =-3602.988 grad(E)=2.583 E(BOND)=45.235 E(ANGL)=155.100 | | E(DIHE)=443.559 E(IMPR)=50.775 E(VDW )=-358.147 E(ELEC)=-3974.548 | | E(HARM)=0.000 E(CDIH)=1.858 E(NCS )=0.000 E(NOE )=33.179 | | 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 | ------------------------------------------------------------------------------- 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 5018 ASSFIL: file /u/volkman/at3g01050/valid/168e/refined_input/refined_19.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= 5018 current= 0 HEAP: maximum use= 2500133 current use= 822672 X-PLOR: total CPU time= 920.4900 s X-PLOR: entry time at 22:55:44 3-Feb-04 X-PLOR: exit time at 23:11:05 3-Feb-04