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: 28-Dec-04 10:24:10 X-PLOR>remarks Solvent refinement protocol from ARIA1.2 (Nilges and Linge), modified for XPLOR-NIH X-PLOR>remarks Site the following references: X-PLOR> X-PLOR>set message on echo on end X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*====================== SET FILENAMES AND VARIABLES =======================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>{* type of non-bonded parameters *} X-PLOR>{* choice: "PROLSQ" "PARMALLH6" "PARALLHDG" "OPLSX" *} X-PLOR>{* The water refinement uses the OPLSX parameters *} X-PLOR> X-PLOR>evaluate ( $par_nonbonded = "OPLSX" ) EVALUATE: symbol $PAR_NONBONDED set to "OPLSX" (string) X-PLOR> X-PLOR>{* parameter file(s) *} X-PLOR>evaluate ( $par.1 = "TOPPAR:parallhdg5.3.pro" ) EVALUATE: symbol $PAR.1 set to "TOPPAR:parallhdg5.3.pro" (string) X-PLOR>evaluate ( $par.2 = "TOPPAR:parallhdg5.3.sol" ) EVALUATE: symbol $PAR.2 set to "TOPPAR:parallhdg5.3.sol" (string) X-PLOR>evaluate ( $par.3 = "" ) EVALUATE: symbol $PAR.3 set to "" (string) X-PLOR>evaluate ( $par.4 = "" ) EVALUATE: symbol $PAR.4 set to "" (string) X-PLOR>evaluate ( $par.5 = "" ) EVALUATE: symbol $PAR.5 set to "" (string) X-PLOR> X-PLOR>{* solvent topology file *} X-PLOR>evaluate ( $solvent_topology = "TOPPAR:topallhdg5.3.sol" ) EVALUATE: symbol $SOLVENT_TOPOLOGY set to "TOPPAR:topallhdg5.3.sol" (string) X-PLOR> X-PLOR>{* structure file(s) *} X-PLOR>evaluate ( $struct.1 = "STRUCTURES:1xxx.psf" ) EVALUATE: symbol $STRUCT.1 set to "STRUCTURES:1xxx.psf" (string) X-PLOR>evaluate ( $struct.2 = "" ) EVALUATE: symbol $STRUCT.2 set to "" (string) X-PLOR>evaluate ( $struct.3 = "" ) EVALUATE: symbol $STRUCT.3 set to "" (string) X-PLOR>evaluate ( $struct.4 = "" ) EVALUATE: symbol $STRUCT.4 set to "" (string) X-PLOR>evaluate ( $struct.5 = "" ) EVALUATE: symbol $STRUCT.5 set to "" (string) X-PLOR> X-PLOR>{* input coordinate file(s) *} X-PLOR>evaluate ( $pdb.in.file.1 = "INPUTCOORDINATES:analyzed_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/at1g16640/9valid/9d/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:28-Dec-04 01:57:29 created by user: XPLOR: current counts (number in parenthesis is maximum) NATOM= 1677(MAXA= 36000) NBOND= 1701(MAXB= 36000) NTHETA= 3064(MAXT= 36000) NGRP= 104(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(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/at1g16640/9valid/9d/analyzed_input/analyzed_19.pd" COOR>REMARK Structure NOT ACCEPTED COOR>REMARK E-overall: 7389.27 COOR>REMARK E-NOE_restraints: 36.8506 COOR>REMARK E-CDIH_restraints: 6.42311 COOR>REMARK E-COUP_restraints: 0 COOR>REMARK E-SANI_restraints: 0 COOR>REMARK E-VEAN_restraints: 0 COOR>REMARK RMS-NOE_restraints: 2.359355E-02 COOR>REMARK RMS-CDIH_restraints: 0.855656 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 2 6 15 COOR>REMARK CDIH Acceptance criterium: 5 COOR>REMARK CDIH violations > 5: 1 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:28-Dec-04 08:59:09 created by user: COOR>ATOM 1 HA MET 1 1.596 -0.683 -1.932 1.00 0.00 COOR>ATOM 2 CB MET 1 2.065 1.407 -1.846 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($dyncount)) X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR>vector show max (x) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 45.448000 X-PLOR>evaluate ($xmax = $result) X-PLOR>vector show min (x) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = 0.196000 X-PLOR>evaluate ($xmin = $result) X-PLOR> X-PLOR>vector show max (y) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 20.858000 X-PLOR>evaluate ($ymax = $result) X-PLOR>vector show min (y) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -18.770000 X-PLOR>evaluate ($ymin = $result) X-PLOR> X-PLOR>vector show max (z) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 0.682000 X-PLOR>evaluate ($zmax = $result) X-PLOR>vector show min (z) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -36.341000 X-PLOR>evaluate ($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= 2325(MAXA= 36000) NBOND= 2133(MAXB= 36000) NTHETA= 3280(MAXT= 36000) NGRP= 320(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1677(MAXA= 36000) NBOND= 1701(MAXB= 36000) NTHETA= 3064(MAXT= 36000) NGRP= 104(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2325(MAXA= 36000) NBOND= 2133(MAXB= 36000) NTHETA= 3280(MAXT= 36000) NGRP= 320(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1677(MAXA= 36000) NBOND= 1701(MAXB= 36000) NTHETA= 3064(MAXT= 36000) NGRP= 104(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2325(MAXA= 36000) NBOND= 2133(MAXB= 36000) NTHETA= 3280(MAXT= 36000) NGRP= 320(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1677(MAXA= 36000) NBOND= 1701(MAXB= 36000) NTHETA= 3064(MAXT= 36000) NGRP= 104(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2325(MAXA= 36000) NBOND= 2133(MAXB= 36000) NTHETA= 3280(MAXT= 36000) NGRP= 320(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1677(MAXA= 36000) NBOND= 1701(MAXB= 36000) NTHETA= 3064(MAXT= 36000) NGRP= 104(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2325(MAXA= 36000) NBOND= 2133(MAXB= 36000) NTHETA= 3280(MAXT= 36000) NGRP= 320(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1677(MAXA= 36000) NBOND= 1701(MAXB= 36000) NTHETA= 3064(MAXT= 36000) NGRP= 104(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2325(MAXA= 36000) NBOND= 2133(MAXB= 36000) NTHETA= 3280(MAXT= 36000) NGRP= 320(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1779(MAXA= 36000) NBOND= 1769(MAXB= 36000) NTHETA= 3098(MAXT= 36000) NGRP= 138(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2427(MAXA= 36000) NBOND= 2201(MAXB= 36000) NTHETA= 3314(MAXT= 36000) NGRP= 354(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2025(MAXA= 36000) NBOND= 1933(MAXB= 36000) NTHETA= 3180(MAXT= 36000) NGRP= 220(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2673(MAXA= 36000) NBOND= 2365(MAXB= 36000) NTHETA= 3396(MAXT= 36000) NGRP= 436(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2025(MAXA= 36000) NBOND= 1933(MAXB= 36000) NTHETA= 3180(MAXT= 36000) NGRP= 220(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2673(MAXA= 36000) NBOND= 2365(MAXB= 36000) NTHETA= 3396(MAXT= 36000) NGRP= 436(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2025(MAXA= 36000) NBOND= 1933(MAXB= 36000) NTHETA= 3180(MAXT= 36000) NGRP= 220(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2673(MAXA= 36000) NBOND= 2365(MAXB= 36000) NTHETA= 3396(MAXT= 36000) NGRP= 436(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2034(MAXA= 36000) NBOND= 1939(MAXB= 36000) NTHETA= 3183(MAXT= 36000) NGRP= 223(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2682(MAXA= 36000) NBOND= 2371(MAXB= 36000) NTHETA= 3399(MAXT= 36000) NGRP= 439(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2052(MAXA= 36000) NBOND= 1951(MAXB= 36000) NTHETA= 3189(MAXT= 36000) NGRP= 229(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2700(MAXA= 36000) NBOND= 2383(MAXB= 36000) NTHETA= 3405(MAXT= 36000) NGRP= 445(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2052(MAXA= 36000) NBOND= 1951(MAXB= 36000) NTHETA= 3189(MAXT= 36000) NGRP= 229(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2700(MAXA= 36000) NBOND= 2383(MAXB= 36000) NTHETA= 3405(MAXT= 36000) NGRP= 445(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2052(MAXA= 36000) NBOND= 1951(MAXB= 36000) NTHETA= 3189(MAXT= 36000) NGRP= 229(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2700(MAXA= 36000) NBOND= 2383(MAXB= 36000) NTHETA= 3405(MAXT= 36000) NGRP= 445(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2052(MAXA= 36000) NBOND= 1951(MAXB= 36000) NTHETA= 3189(MAXT= 36000) NGRP= 229(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2700(MAXA= 36000) NBOND= 2383(MAXB= 36000) NTHETA= 3405(MAXT= 36000) NGRP= 445(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2052(MAXA= 36000) NBOND= 1951(MAXB= 36000) NTHETA= 3189(MAXT= 36000) NGRP= 229(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2700(MAXA= 36000) NBOND= 2383(MAXB= 36000) NTHETA= 3405(MAXT= 36000) NGRP= 445(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2052(MAXA= 36000) NBOND= 1951(MAXB= 36000) NTHETA= 3189(MAXT= 36000) NGRP= 229(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2700(MAXA= 36000) NBOND= 2383(MAXB= 36000) NTHETA= 3405(MAXT= 36000) NGRP= 445(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2196(MAXA= 36000) NBOND= 2047(MAXB= 36000) NTHETA= 3237(MAXT= 36000) NGRP= 277(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2844(MAXA= 36000) NBOND= 2479(MAXB= 36000) NTHETA= 3453(MAXT= 36000) NGRP= 493(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2367(MAXA= 36000) NBOND= 2161(MAXB= 36000) NTHETA= 3294(MAXT= 36000) NGRP= 334(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3015(MAXA= 36000) NBOND= 2593(MAXB= 36000) NTHETA= 3510(MAXT= 36000) NGRP= 550(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2421(MAXA= 36000) NBOND= 2197(MAXB= 36000) NTHETA= 3312(MAXT= 36000) NGRP= 352(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3069(MAXA= 36000) NBOND= 2629(MAXB= 36000) NTHETA= 3528(MAXT= 36000) NGRP= 568(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2421(MAXA= 36000) NBOND= 2197(MAXB= 36000) NTHETA= 3312(MAXT= 36000) NGRP= 352(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3069(MAXA= 36000) NBOND= 2629(MAXB= 36000) NTHETA= 3528(MAXT= 36000) NGRP= 568(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2592(MAXA= 36000) NBOND= 2311(MAXB= 36000) NTHETA= 3369(MAXT= 36000) NGRP= 409(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3240(MAXA= 36000) NBOND= 2743(MAXB= 36000) NTHETA= 3585(MAXT= 36000) NGRP= 625(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2718(MAXA= 36000) NBOND= 2395(MAXB= 36000) NTHETA= 3411(MAXT= 36000) NGRP= 451(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3366(MAXA= 36000) NBOND= 2827(MAXB= 36000) NTHETA= 3627(MAXT= 36000) NGRP= 667(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2922(MAXA= 36000) NBOND= 2531(MAXB= 36000) NTHETA= 3479(MAXT= 36000) NGRP= 519(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3570(MAXA= 36000) NBOND= 2963(MAXB= 36000) NTHETA= 3695(MAXT= 36000) NGRP= 735(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2922(MAXA= 36000) NBOND= 2531(MAXB= 36000) NTHETA= 3479(MAXT= 36000) NGRP= 519(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3570(MAXA= 36000) NBOND= 2963(MAXB= 36000) NTHETA= 3695(MAXT= 36000) NGRP= 735(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2943(MAXA= 36000) NBOND= 2545(MAXB= 36000) NTHETA= 3486(MAXT= 36000) NGRP= 526(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3591(MAXA= 36000) NBOND= 2977(MAXB= 36000) NTHETA= 3702(MAXT= 36000) NGRP= 742(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3138(MAXA= 36000) NBOND= 2675(MAXB= 36000) NTHETA= 3551(MAXT= 36000) NGRP= 591(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3786(MAXA= 36000) NBOND= 3107(MAXB= 36000) NTHETA= 3767(MAXT= 36000) NGRP= 807(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3282(MAXA= 36000) NBOND= 2771(MAXB= 36000) NTHETA= 3599(MAXT= 36000) NGRP= 639(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3930(MAXA= 36000) NBOND= 3203(MAXB= 36000) NTHETA= 3815(MAXT= 36000) NGRP= 855(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3282(MAXA= 36000) NBOND= 2771(MAXB= 36000) NTHETA= 3599(MAXT= 36000) NGRP= 639(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3930(MAXA= 36000) NBOND= 3203(MAXB= 36000) NTHETA= 3815(MAXT= 36000) NGRP= 855(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3282(MAXA= 36000) NBOND= 2771(MAXB= 36000) NTHETA= 3599(MAXT= 36000) NGRP= 639(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3930(MAXA= 36000) NBOND= 3203(MAXB= 36000) NTHETA= 3815(MAXT= 36000) NGRP= 855(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3285(MAXA= 36000) NBOND= 2773(MAXB= 36000) NTHETA= 3600(MAXT= 36000) NGRP= 640(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3933(MAXA= 36000) NBOND= 3205(MAXB= 36000) NTHETA= 3816(MAXT= 36000) NGRP= 856(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3285(MAXA= 36000) NBOND= 2773(MAXB= 36000) NTHETA= 3600(MAXT= 36000) NGRP= 640(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3933(MAXA= 36000) NBOND= 3205(MAXB= 36000) NTHETA= 3816(MAXT= 36000) NGRP= 856(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3285(MAXA= 36000) NBOND= 2773(MAXB= 36000) NTHETA= 3600(MAXT= 36000) NGRP= 640(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3933(MAXA= 36000) NBOND= 3205(MAXB= 36000) NTHETA= 3816(MAXT= 36000) NGRP= 856(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3393(MAXA= 36000) NBOND= 2845(MAXB= 36000) NTHETA= 3636(MAXT= 36000) NGRP= 676(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4041(MAXA= 36000) NBOND= 3277(MAXB= 36000) NTHETA= 3852(MAXT= 36000) NGRP= 892(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3579(MAXA= 36000) NBOND= 2969(MAXB= 36000) NTHETA= 3698(MAXT= 36000) NGRP= 738(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4227(MAXA= 36000) NBOND= 3401(MAXB= 36000) NTHETA= 3914(MAXT= 36000) NGRP= 954(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3654(MAXA= 36000) NBOND= 3019(MAXB= 36000) NTHETA= 3723(MAXT= 36000) NGRP= 763(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4302(MAXA= 36000) NBOND= 3451(MAXB= 36000) NTHETA= 3939(MAXT= 36000) NGRP= 979(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3654(MAXA= 36000) NBOND= 3019(MAXB= 36000) NTHETA= 3723(MAXT= 36000) NGRP= 763(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4302(MAXA= 36000) NBOND= 3451(MAXB= 36000) NTHETA= 3939(MAXT= 36000) NGRP= 979(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3840(MAXA= 36000) NBOND= 3143(MAXB= 36000) NTHETA= 3785(MAXT= 36000) NGRP= 825(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4488(MAXA= 36000) NBOND= 3575(MAXB= 36000) NTHETA= 4001(MAXT= 36000) NGRP= 1041(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3951(MAXA= 36000) NBOND= 3217(MAXB= 36000) NTHETA= 3822(MAXT= 36000) NGRP= 862(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4599(MAXA= 36000) NBOND= 3649(MAXB= 36000) NTHETA= 4038(MAXT= 36000) NGRP= 1078(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4149(MAXA= 36000) NBOND= 3349(MAXB= 36000) NTHETA= 3888(MAXT= 36000) NGRP= 928(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4797(MAXA= 36000) NBOND= 3781(MAXB= 36000) NTHETA= 4104(MAXT= 36000) NGRP= 1144(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4149(MAXA= 36000) NBOND= 3349(MAXB= 36000) NTHETA= 3888(MAXT= 36000) NGRP= 928(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4797(MAXA= 36000) NBOND= 3781(MAXB= 36000) NTHETA= 4104(MAXT= 36000) NGRP= 1144(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4227(MAXA= 36000) NBOND= 3401(MAXB= 36000) NTHETA= 3914(MAXT= 36000) NGRP= 954(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4875(MAXA= 36000) NBOND= 3833(MAXB= 36000) NTHETA= 4130(MAXT= 36000) NGRP= 1170(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4461(MAXA= 36000) NBOND= 3557(MAXB= 36000) NTHETA= 3992(MAXT= 36000) NGRP= 1032(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5109(MAXA= 36000) NBOND= 3989(MAXB= 36000) NTHETA= 4208(MAXT= 36000) NGRP= 1248(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4620(MAXA= 36000) NBOND= 3663(MAXB= 36000) NTHETA= 4045(MAXT= 36000) NGRP= 1085(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5268(MAXA= 36000) NBOND= 4095(MAXB= 36000) NTHETA= 4261(MAXT= 36000) NGRP= 1301(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4620(MAXA= 36000) NBOND= 3663(MAXB= 36000) NTHETA= 4045(MAXT= 36000) NGRP= 1085(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5268(MAXA= 36000) NBOND= 4095(MAXB= 36000) NTHETA= 4261(MAXT= 36000) NGRP= 1301(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4620(MAXA= 36000) NBOND= 3663(MAXB= 36000) NTHETA= 4045(MAXT= 36000) NGRP= 1085(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5268(MAXA= 36000) NBOND= 4095(MAXB= 36000) NTHETA= 4261(MAXT= 36000) NGRP= 1301(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4620(MAXA= 36000) NBOND= 3663(MAXB= 36000) NTHETA= 4045(MAXT= 36000) NGRP= 1085(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5268(MAXA= 36000) NBOND= 4095(MAXB= 36000) NTHETA= 4261(MAXT= 36000) NGRP= 1301(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4620(MAXA= 36000) NBOND= 3663(MAXB= 36000) NTHETA= 4045(MAXT= 36000) NGRP= 1085(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5268(MAXA= 36000) NBOND= 4095(MAXB= 36000) NTHETA= 4261(MAXT= 36000) NGRP= 1301(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4620(MAXA= 36000) NBOND= 3663(MAXB= 36000) NTHETA= 4045(MAXT= 36000) NGRP= 1085(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5268(MAXA= 36000) NBOND= 4095(MAXB= 36000) NTHETA= 4261(MAXT= 36000) NGRP= 1301(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4620(MAXA= 36000) NBOND= 3663(MAXB= 36000) NTHETA= 4045(MAXT= 36000) NGRP= 1085(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5268(MAXA= 36000) NBOND= 4095(MAXB= 36000) NTHETA= 4261(MAXT= 36000) NGRP= 1301(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4632(MAXA= 36000) NBOND= 3671(MAXB= 36000) NTHETA= 4049(MAXT= 36000) NGRP= 1089(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5280(MAXA= 36000) NBOND= 4103(MAXB= 36000) NTHETA= 4265(MAXT= 36000) NGRP= 1305(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4632(MAXA= 36000) NBOND= 3671(MAXB= 36000) NTHETA= 4049(MAXT= 36000) NGRP= 1089(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5280(MAXA= 36000) NBOND= 4103(MAXB= 36000) NTHETA= 4265(MAXT= 36000) NGRP= 1305(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4632(MAXA= 36000) NBOND= 3671(MAXB= 36000) NTHETA= 4049(MAXT= 36000) NGRP= 1089(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5280(MAXA= 36000) NBOND= 4103(MAXB= 36000) NTHETA= 4265(MAXT= 36000) NGRP= 1305(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4638(MAXA= 36000) NBOND= 3675(MAXB= 36000) NTHETA= 4051(MAXT= 36000) NGRP= 1091(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5286(MAXA= 36000) NBOND= 4107(MAXB= 36000) NTHETA= 4267(MAXT= 36000) NGRP= 1307(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4731(MAXA= 36000) NBOND= 3737(MAXB= 36000) NTHETA= 4082(MAXT= 36000) NGRP= 1122(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5379(MAXA= 36000) NBOND= 4169(MAXB= 36000) NTHETA= 4298(MAXT= 36000) NGRP= 1338(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4749(MAXA= 36000) NBOND= 3749(MAXB= 36000) NTHETA= 4088(MAXT= 36000) NGRP= 1128(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5397(MAXA= 36000) NBOND= 4181(MAXB= 36000) NTHETA= 4304(MAXT= 36000) NGRP= 1344(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4749(MAXA= 36000) NBOND= 3749(MAXB= 36000) NTHETA= 4088(MAXT= 36000) NGRP= 1128(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5397(MAXA= 36000) NBOND= 4181(MAXB= 36000) NTHETA= 4304(MAXT= 36000) NGRP= 1344(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4749(MAXA= 36000) NBOND= 3749(MAXB= 36000) NTHETA= 4088(MAXT= 36000) NGRP= 1128(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5397(MAXA= 36000) NBOND= 4181(MAXB= 36000) NTHETA= 4304(MAXT= 36000) NGRP= 1344(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4749(MAXA= 36000) NBOND= 3749(MAXB= 36000) NTHETA= 4088(MAXT= 36000) NGRP= 1128(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5397(MAXA= 36000) NBOND= 4181(MAXB= 36000) NTHETA= 4304(MAXT= 36000) NGRP= 1344(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4749(MAXA= 36000) NBOND= 3749(MAXB= 36000) NTHETA= 4088(MAXT= 36000) NGRP= 1128(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5397(MAXA= 36000) NBOND= 4181(MAXB= 36000) NTHETA= 4304(MAXT= 36000) NGRP= 1344(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4749(MAXA= 36000) NBOND= 3749(MAXB= 36000) NTHETA= 4088(MAXT= 36000) NGRP= 1128(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5397(MAXA= 36000) NBOND= 4181(MAXB= 36000) NTHETA= 4304(MAXT= 36000) NGRP= 1344(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4749(MAXA= 36000) NBOND= 3749(MAXB= 36000) NTHETA= 4088(MAXT= 36000) NGRP= 1128(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5397(MAXA= 36000) NBOND= 4181(MAXB= 36000) NTHETA= 4304(MAXT= 36000) NGRP= 1344(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4749(MAXA= 36000) NBOND= 3749(MAXB= 36000) NTHETA= 4088(MAXT= 36000) NGRP= 1128(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5397(MAXA= 36000) NBOND= 4181(MAXB= 36000) NTHETA= 4304(MAXT= 36000) NGRP= 1344(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4749(MAXA= 36000) NBOND= 3749(MAXB= 36000) NTHETA= 4088(MAXT= 36000) NGRP= 1128(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5397(MAXA= 36000) NBOND= 4181(MAXB= 36000) NTHETA= 4304(MAXT= 36000) NGRP= 1344(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4749(MAXA= 36000) NBOND= 3749(MAXB= 36000) NTHETA= 4088(MAXT= 36000) NGRP= 1128(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) VECTOR: minimum of selected elements = 1678.000000 SCRATC-warning: STORe selections erased. XPLOR: current counts (number in parenthesis is maximum) NATOM= 4749(MAXA= 36000) NBOND= 3749(MAXB= 36000) NTHETA= 4088(MAXT= 36000) NGRP= 1128(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) X-PLOR>vector do (segid = " ") (segid "PROT") SELRPN: 1677 atoms have been selected out of 4749 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/at1g16640/9valid/9d/input/1xxx_noe.tbl opened. NOE>! Converted from temp.all (AQUA version 3.2) NOE> NOE>assign (resid 16 and name HA ) (resid 16 and name HB2 ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 16 and name HA ) (resid 16 and name HB1 ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 75 and name HA ) (resid 75 and name HB2 ) 0.000 0.000 3.050 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 75 and name HA ) (resid 75 and name HB1 ) 0.000 0.000 3.050 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 2 and name HA ) (resid 3 and name HN ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 4 and name HA ) (resid 5 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 4 and name HB ) (resid 5 and name HN ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 5 and name HA2 ) (resid 6 and name HN ) 0.000 0.000 2.990 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 5 and name HA1 ) (resid 6 and name HN ) 0.000 0.000 2.990 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 7 and name HN ) (resid 7 and name HB ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 8 and name HN ) (resid 8 and name HB2 ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 8 and name HN ) (resid 8 and name HB1 ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 9 and name HB2 ) (resid 10 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 10 and name HA ) (resid 83 and name HA ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 10 and name HA ) (resid 11 and name HN ) 0.000 0.000 3.050 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 82 and name HA ) (resid 83 and name HN ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 11 and name HN ) (resid 11 and name HB2 ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 14 and name HA ) (resid 78 and name HA ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 14 and name HA ) (resid 15 and name HN ) 0.000 0.000 3.110 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 14 and name HB ) (resid 17 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 14 and name HN ) (resid 14 and name HB ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 68 and name HA ) (resid 71 and name HB ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 68 and name HA ) (resid 72 and name HN ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 16 and name HB1 ) (resid 17 and name HN ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 16 and name HB2 ) (resid 17 and name HN ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 16 and name HN ) (resid 16 and name HB2 ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 16 and name HN ) (resid 16 and name HB1 ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 15 and name HA ) (resid 78 and name HN ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 17 and name HB2 ) (resid 18 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 17 and name HN ) (resid 17 and name HB1 ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 17 and name HB1 ) (resid 18 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 18 and name HA ) (resid 20 and name HN ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 14 and name HN ) (resid 18 and name HB1 ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 18 and name HN ) (resid 18 and name HB1 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 21 and name HB1 ) (resid 22 and name HN ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 23 and name HA ) (resid 63 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 23 and name HN ) (resid 23 and name HB2 ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 25 and name HA ) (resid 26 and name HN ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 26 and name HB# ) (resid 27 and name HN ) 0.000 0.000 5.170 SELRPN: 2 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 28 and name HN ) (resid 28 and name HB1 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 28 and name HN ) (resid 28 and name HB2 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 31 and name HN ) (resid 31 and name HB1 ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 31 and name HN ) (resid 31 and name HB2 ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 35 and name HB2 ) (resid 36 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 37 and name HB2 ) (resid 38 and name HN ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 37 and name HB1 ) (resid 38 and name HN ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 39 and name HB ) (resid 40 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 39 and name HA ) (resid 54 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 38 and name HA ) (resid 39 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 38 and name HB ) (resid 39 and name HN ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 41 and name HA ) (resid 51 and name HA ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 41 and name HA ) (resid 42 and name HN ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 41 and name HB2 ) (resid 42 and name HN ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 41 and name HB1 ) (resid 42 and name HN ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 42 and name HA ) (resid 43 and name HN ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 42 and name HA ) (resid 92 and name HN ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 43 and name HA ) (resid 44 and name HN ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 43 and name HB2 ) (resid 44 and name HN ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 43 and name HN ) (resid 43 and name HB2 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 43 and name HN ) (resid 43 and name HB1 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 47 and name HA2 ) (resid 48 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 47 and name HA1 ) (resid 48 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 48 and name HA ) (resid 49 and name HN ) 0.000 0.000 2.860 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 48 and name HN ) (resid 48 and name HB2 ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 48 and name HB1 ) (resid 49 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 48 and name HN ) (resid 48 and name HB1 ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 86 and name HB1 ) (resid 87 and name HN ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 52 and name HB ) (resid 53 and name HN ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 52 and name HN ) (resid 52 and name HB ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 53 and name HN ) (resid 53 and name HB1 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 53 and name HN ) (resid 53 and name HB2 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 55 and name HB1 ) (resid 56 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 55 and name HN ) (resid 55 and name HB1 ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 55 and name HB2 ) (resid 56 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 56 and name HA ) (resid 57 and name HN ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 56 and name HN ) (resid 56 and name HB2 ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 56 and name HB2 ) (resid 57 and name HN ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 56 and name HN ) (resid 56 and name HB1 ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 81 and name HN ) (resid 81 and name HB1 ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 59 and name HB2 ) (resid 60 and name HN ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 59 and name HB1 ) (resid 60 and name HN ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 59 and name HN ) (resid 59 and name HB2 ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 60 and name HN ) (resid 60 and name HB2 ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 62 and name HA ) (resid 63 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 23 and name HA ) (resid 62 and name HA ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 65 and name HA ) (resid 66 and name HN ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 66 and name HA1 ) (resid 68 and name HN ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 67 and name HN ) (resid 67 and name HB2 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 67 and name HN ) (resid 67 and name HB1 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 68 and name HB# ) (resid 72 and name HN ) 0.000 0.000 5.730 SELRPN: 2 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 69 and name HB2 ) (resid 70 and name HN ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 69 and name HN ) (resid 69 and name HB2 ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 69 and name HB1 ) (resid 70 and name HN ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 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 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 69 and name HA ) (resid 72 and name HB# ) 0.000 0.000 4.550 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 2 atoms have been selected out of 4749 NOE>assign (resid 72 and name HB# ) (resid 73 and name HN ) 0.000 0.000 4.610 SELRPN: 2 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 73 and name HA ) (resid 75 and name HN ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 75 and name HN ) (resid 75 and name HB1 ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 74 and name HN ) (resid 74 and name HB1 ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 74 and name HN ) (resid 74 and name HB2 ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 76 and name HA ) (resid 77 and name HN ) 0.000 0.000 3.050 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 76 and name HB2 ) (resid 77 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 77 and name HN ) (resid 77 and name HB2 ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 77 and name HB2 ) (resid 78 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 77 and name HB1 ) (resid 78 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 80 and name HA ) (resid 81 and name HN ) 0.000 0.000 2.990 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 82 and name HN ) (resid 82 and name HB1 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 82 and name HB1 ) (resid 83 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 33 and name HB1 ) (resid 34 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 83 and name HA ) (resid 84 and name HN ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 84 and name HN ) (resid 84 and name HB2 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 84 and name HN ) (resid 84 and name HB1 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 89 and name HN ) (resid 89 and name HB2 ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 89 and name HB2 ) (resid 90 and name HN ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 89 and name HN ) (resid 89 and name HB1 ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 89 and name HB1 ) (resid 90 and name HN ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 92 and name HA ) (resid 93 and name HN ) 0.000 0.000 2.990 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 92 and name HB1 ) (resid 93 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 92 and name HB2 ) (resid 93 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 93 and name HB1 ) (resid 94 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 43 and name HN ) (resid 93 and name HA ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 93 and name HB2 ) (resid 94 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 94 and name HN ) (resid 94 and name HB ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 94 and name HB ) (resid 95 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 94 and name HA ) (resid 95 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 96 and name HN ) (resid 96 and name HB ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 49 and name HB# ) (resid 50 and name HN ) 0.000 0.000 4.550 SELRPN: 2 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 36 and name HN ) (resid 36 and name HB1 ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 36 and name HN ) (resid 36 and name HB2 ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 37 and name HA ) (resid 38 and name HN ) 0.000 0.000 2.830 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 86 and name HA ) (resid 92 and name HA ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 44 and name HB1 ) (resid 45 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 44 and name HB2 ) (resid 45 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 44 and name HA ) (resid 45 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 44 and name HB2 ) (resid 48 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 44 and name HB1 ) (resid 48 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 56 and name HA ) (resid 61 and name HA ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 54 and name HA ) (resid 63 and name HA ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 57 and name HN ) (resid 57 and name HB2 ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 57 and name HN ) (resid 57 and name HB1 ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 8 and name HA ) (resid 85 and name HA ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 10 and name HA ) (resid 84 and name HN ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 12 and name HA ) (resid 81 and name HA ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 11 and name HA ) (resid 11 and name HD# ) 0.000 0.000 5.450 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 2 atoms have been selected out of 4749 NOE>assign (resid 11 and name HB2 ) (resid 11 and name HE# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 2 atoms have been selected out of 4749 NOE>assign (resid 11 and name HB1 ) (resid 11 and name HE# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 2 atoms have been selected out of 4749 NOE>assign (resid 11 and name HA ) (resid 11 and name HE# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 2 atoms have been selected out of 4749 NOE>assign (resid 72 and name HB# ) (resid 72 and name HE# ) 0.000 0.000 6.010 SELRPN: 2 atoms have been selected out of 4749 SELRPN: 2 atoms have been selected out of 4749 NOE>assign (resid 17 and name HA ) (resid 17 and name HG2 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 17 and name HA ) (resid 17 and name HG1 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 17 and name HA ) (resid 17 and name HD# ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 2 atoms have been selected out of 4749 NOE>assign (resid 17 and name HA ) (resid 17 and name HE# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 2 atoms have been selected out of 4749 NOE>assign (resid 17 and name HB2 ) (resid 17 and name HE# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 2 atoms have been selected out of 4749 NOE>assign (resid 17 and name HB1 ) (resid 17 and name HE# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 2 atoms have been selected out of 4749 NOE>assign (resid 20 and name HA ) (resid 20 and name HE# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 2 atoms have been selected out of 4749 NOE>assign (resid 20 and name HB2 ) (resid 20 and name HE# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 2 atoms have been selected out of 4749 NOE>assign (resid 20 and name HB1 ) (resid 20 and name HE# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 2 atoms have been selected out of 4749 NOE>assign (resid 54 and name HA ) (resid 54 and name HG1 ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 72 and name HA ) (resid 72 and name HG2 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 80 and name HB# ) (resid 97 and name HD# ) 0.000 0.000 8.520 SELRPN: 2 atoms have been selected out of 4749 SELRPN: 2 atoms have been selected out of 4749 NOE>assign (resid 8 and name HB1 ) (resid 8 and name HE21 ) 0.000 0.000 5.280 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 8 and name HG# ) (resid 9 and name HN ) 0.000 0.000 5.880 SELRPN: 2 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 10 and name HN ) (resid 10 and name HG1 ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 11 and name HB2 ) (resid 12 and name HD# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 2 atoms have been selected out of 4749 NOE>assign (resid 11 and name HB1 ) (resid 12 and name HD# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 2 atoms have been selected out of 4749 NOE>assign (resid 11 and name HN ) (resid 12 and name HD# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 2 atoms have been selected out of 4749 NOE>assign (resid 14 and name HN ) (resid 14 and name HG12 ) 0.000 0.000 4.850 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 14 and name HN ) (resid 14 and name HG11 ) 0.000 0.000 4.850 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 16 and name HG# ) (resid 17 and name HN ) 0.000 0.000 6.280 SELRPN: 2 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 13 and name HD# ) (resid 15 and name HB# ) 0.000 0.000 8.500 SELRPN: 2 atoms have been selected out of 4749 SELRPN: 2 atoms have been selected out of 4749 NOE>assign (resid 13 and name HD# ) (resid 15 and name HA ) 0.000 0.000 6.970 SELRPN: 2 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 17 and name HG2 ) (resid 18 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 17 and name HN ) (resid 17 and name HG1 ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 17 and name HG1 ) (resid 18 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 21 and name HB2 ) (resid 64 and name HA ) 0.000 0.000 4.850 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 21 and name HB1 ) (resid 64 and name HA ) 0.000 0.000 4.850 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 21 and name HB1 ) (resid 62 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 2 atoms have been selected out of 4749 NOE>assign (resid 21 and name HB2 ) (resid 62 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 2 atoms have been selected out of 4749 NOE>assign (resid 22 and name HB1 ) (resid 63 and name HB1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 22 and name HB1 ) (resid 63 and name HB2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 22 and name HB2 ) (resid 63 and name HB1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 22 and name HB2 ) (resid 63 and name HB2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 11 and name HE# ) (resid 22 and name HG ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 22 and name HG ) (resid 67 and name HH2 ) 0.000 0.000 5.190 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 23 and name HA ) (resid 62 and name HD# ) 0.000 0.000 7.620 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 2 atoms have been selected out of 4749 NOE>assign (resid 24 and name HA ) (resid 25 and name HD1 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 24 and name HG11 ) (resid 25 and name HD1 ) 0.000 0.000 5.670 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 24 and name HG12 ) (resid 25 and name HD1 ) 0.000 0.000 5.670 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 24 and name HN ) (resid 24 and name HG12 ) 0.000 0.000 4.480 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 24 and name HA ) (resid 25 and name HD2 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 9 and name HD# ) (resid 25 and name HD1 ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 9 and name HD# ) (resid 25 and name HD2 ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 26 and name HA ) (resid 26 and name HG ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 26 and name HN ) (resid 26 and name HG ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 28 and name HA ) (resid 31 and name HD# ) 0.000 0.000 5.840 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 2 atoms have been selected out of 4749 NOE>assign (resid 29 and name HA ) (resid 32 and name HD# ) 0.000 0.000 5.450 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 2 atoms have been selected out of 4749 NOE>assign (resid 55 and name HA ) (resid 55 and name HD1 ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 36 and name HA ) (resid 37 and name HD1 ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 36 and name HB2 ) (resid 37 and name HD2 ) 0.000 0.000 5.410 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 32 and name HB# ) (resid 33 and name HD2 ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 33 and name HD1 ) (resid 56 and name HE2 ) 0.000 0.000 6.600 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 32 and name HB# ) (resid 33 and name HD1 ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 36 and name HA ) (resid 37 and name HD2 ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 32 and name HD# ) (resid 33 and name HD1 ) 0.000 0.000 6.510 SELRPN: 2 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 38 and name HA ) (resid 38 and name HG11 ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 38 and name HA ) (resid 38 and name HG12 ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 38 and name HN ) (resid 38 and name HG12 ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 38 and name HN ) (resid 38 and name HG11 ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 41 and name HB2 ) (resid 91 and name HA ) 0.000 0.000 5.250 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 41 and name HB1 ) (resid 91 and name HA ) 0.000 0.000 5.250 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 43 and name HB1 ) (resid 93 and name HA ) 0.000 0.000 4.970 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 43 and name HG ) (resid 44 and name HN ) 0.000 0.000 5.310 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 43 and name HN ) (resid 43 and name HG ) 0.000 0.000 4.480 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 48 and name HG2 ) (resid 49 and name HN ) 0.000 0.000 5.340 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 48 and name HN ) (resid 48 and name HG2 ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 48 and name HG1 ) (resid 49 and name HN ) 0.000 0.000 5.340 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 48 and name HN ) (resid 48 and name HG1 ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 48 and name HA ) (resid 48 and name HD1 ) 0.000 0.000 5.340 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 48 and name HD2 ) (resid 49 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 48 and name HA ) (resid 48 and name HD2 ) 0.000 0.000 5.340 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 49 and name HA ) (resid 50 and name HE3 ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 43 and name HG ) (resid 49 and name HB# ) 0.000 0.000 5.910 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 2 atoms have been selected out of 4749 NOE>assign (resid 53 and name HB1 ) (resid 65 and name HN ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 53 and name HB2 ) (resid 65 and name HN ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 53 and name HA ) (resid 53 and name HD# ) 0.000 0.000 5.910 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 2 atoms have been selected out of 4749 NOE>assign (resid 54 and name HA ) (resid 54 and name HG2 ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 54 and name HA ) (resid 63 and name HG ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 54 and name HG2 ) (resid 55 and name HN ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 54 and name HN ) (resid 54 and name HG2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 54 and name HN ) (resid 54 and name HG1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 55 and name HB2 ) (resid 62 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 2 atoms have been selected out of 4749 NOE>assign (resid 55 and name HA ) (resid 55 and name HD2 ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 55 and name HG# ) (resid 56 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 55 and name HN ) (resid 55 and name HG# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 2 atoms have been selected out of 4749 NOE>assign (resid 56 and name HN ) (resid 56 and name HG2 ) 0.000 0.000 5.220 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 33 and name HD2 ) (resid 56 and name HE2 ) 0.000 0.000 6.600 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 33 and name HD2 ) (resid 56 and name HE1 ) 0.000 0.000 6.600 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 59 and name HG# ) (resid 60 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 63 and name HN ) (resid 63 and name HG ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 60 and name HN ) (resid 60 and name HG# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 2 atoms have been selected out of 4749 NOE>assign (resid 24 and name HN ) (resid 61 and name HB ) 0.000 0.000 5.470 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 55 and name HB1 ) (resid 62 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 2 atoms have been selected out of 4749 NOE>assign (resid 67 and name HA ) (resid 67 and name HE3 ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 68 and name HB# ) (resid 72 and name HE# ) 0.000 0.000 7.250 SELRPN: 2 atoms have been selected out of 4749 SELRPN: 2 atoms have been selected out of 4749 NOE>assign (resid 20 and name HA ) (resid 68 and name HB# ) 0.000 0.000 5.660 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 2 atoms have been selected out of 4749 NOE>assign (resid 68 and name HG1 ) (resid 72 and name HG1 ) 0.000 0.000 7.090 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 20 and name HA ) (resid 68 and name HG1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 68 and name HG2 ) (resid 72 and name HG1 ) 0.000 0.000 7.090 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 20 and name HA ) (resid 68 and name HG2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 68 and name HG2 ) (resid 69 and name HN ) 0.000 0.000 5.280 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 68 and name HN ) (resid 68 and name HG2 ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 68 and name HN ) (resid 68 and name HG1 ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 50 and name HD1 ) (resid 70 and name HA ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 71 and name HA ) (resid 76 and name HG ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 72 and name HA ) (resid 72 and name HG1 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 72 and name HN ) (resid 72 and name HG1 ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 72 and name HN ) (resid 72 and name HG2 ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 70 and name HD# ) (resid 74 and name HB1 ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 70 and name HD# ) (resid 74 and name HB2 ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 70 and name HE# ) (resid 76 and name HG ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 76 and name HN ) (resid 76 and name HG ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 77 and name HN ) (resid 77 and name HG# ) 0.000 0.000 6.220 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 2 atoms have been selected out of 4749 NOE>assign (resid 77 and name HG# ) (resid 78 and name HN ) 0.000 0.000 5.970 SELRPN: 2 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 77 and name HG# ) (resid 80 and name HG# ) 0.000 0.000 7.250 SELRPN: 2 atoms have been selected out of 4749 SELRPN: 2 atoms have been selected out of 4749 NOE>assign (resid 77 and name HN ) (resid 80 and name HG# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 2 atoms have been selected out of 4749 NOE>assign (resid 80 and name HN ) (resid 80 and name HG# ) 0.000 0.000 6.160 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 2 atoms have been selected out of 4749 NOE>assign (resid 80 and name HG# ) (resid 81 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 82 and name HN ) (resid 82 and name HG ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 56 and name HN ) (resid 56 and name HG1 ) 0.000 0.000 5.220 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 84 and name HB2 ) (resid 92 and name HD# ) 0.000 0.000 7.620 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 2 atoms have been selected out of 4749 NOE>assign (resid 84 and name HB1 ) (resid 92 and name HD# ) 0.000 0.000 7.620 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 2 atoms have been selected out of 4749 NOE>assign (resid 85 and name HN ) (resid 85 and name HG11 ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 42 and name HA ) (resid 92 and name HB1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 42 and name HA ) (resid 92 and name HB2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 85 and name HN ) (resid 93 and name HB1 ) 0.000 0.000 4.880 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 85 and name HN ) (resid 93 and name HB2 ) 0.000 0.000 4.880 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 84 and name HE# ) (resid 94 and name HB ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 83 and name HB1 ) (resid 95 and name HB ) 0.000 0.000 5.000 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 83 and name HB2 ) (resid 95 and name HB ) 0.000 0.000 5.000 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 95 and name HN ) (resid 95 and name HG12 ) 0.000 0.000 5.310 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 45 and name HE# ) (resid 95 and name HG11 ) 0.000 0.000 7.630 SELRPN: 2 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 95 and name HN ) (resid 95 and name HG11 ) 0.000 0.000 5.310 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 96 and name HN ) (resid 96 and name HG1# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 2 atoms have been selected out of 4749 NOE>assign (resid 36 and name HB2 ) (resid 37 and name HD1 ) 0.000 0.000 5.410 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 36 and name HB1 ) (resid 37 and name HD2 ) 0.000 0.000 5.410 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 36 and name HB1 ) (resid 37 and name HD1 ) 0.000 0.000 5.410 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 85 and name HB ) (resid 93 and name HB1 ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 85 and name HB ) (resid 93 and name HB2 ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 43 and name HB2 ) (resid 93 and name HA ) 0.000 0.000 4.970 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 44 and name HA ) (resid 94 and name HB ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 13 and name HE# ) (resid 15 and name HA ) 0.000 0.000 6.660 SELRPN: 2 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 13 and name HE# ) (resid 15 and name HB# ) 0.000 0.000 8.500 SELRPN: 2 atoms have been selected out of 4749 SELRPN: 2 atoms have been selected out of 4749 NOE>assign (resid 14 and name HA ) (resid 14 and name HD1# ) 0.000 0.000 4.390 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 3 atoms have been selected out of 4749 NOE>assign (resid 22 and name HA ) (resid 22 and name HD2# ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 3 atoms have been selected out of 4749 NOE>assign (resid 22 and name HA ) (resid 22 and name HD1# ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 3 atoms have been selected out of 4749 NOE>assign (resid 24 and name HA ) (resid 24 and name HD1# ) 0.000 0.000 4.610 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 3 atoms have been selected out of 4749 NOE>assign (resid 39 and name HG2# ) (resid 40 and name HN ) 0.000 0.000 4.920 SELRPN: 3 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 7 and name HG2# ) (resid 88 and name HG1 ) 0.000 0.000 7.840 SELRPN: 3 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 8 and name HA ) (resid 85 and name HG2# ) 0.000 0.000 5.880 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 3 atoms have been selected out of 4749 NOE>assign (resid 8 and name HB2 ) (resid 85 and name HG2# ) 0.000 0.000 5.910 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 3 atoms have been selected out of 4749 NOE>assign (resid 7 and name HG2# ) (resid 86 and name HB1 ) 0.000 0.000 7.070 SELRPN: 3 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 7 and name HG1# ) (resid 86 and name HB1 ) 0.000 0.000 7.070 SELRPN: 3 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 7 and name HG2# ) (resid 31 and name HD# ) 0.000 0.000 7.770 SELRPN: 3 atoms have been selected out of 4749 SELRPN: 2 atoms have been selected out of 4749 NOE>assign (resid 7 and name HG2# ) (resid 31 and name HE# ) 0.000 0.000 8.660 SELRPN: 3 atoms have been selected out of 4749 SELRPN: 2 atoms have been selected out of 4749 NOE>assign (resid 7 and name HG1# ) (resid 31 and name HD# ) 0.000 0.000 7.770 SELRPN: 3 atoms have been selected out of 4749 SELRPN: 2 atoms have been selected out of 4749 NOE>assign (resid 7 and name HG1# ) (resid 31 and name HE# ) 0.000 0.000 8.660 SELRPN: 3 atoms have been selected out of 4749 SELRPN: 2 atoms have been selected out of 4749 NOE>assign (resid 10 and name HE# ) (resid 83 and name HA ) 0.000 0.000 6.120 SELRPN: 3 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 10 and name HE# ) (resid 97 and name HE# ) 0.000 0.000 7.760 SELRPN: 3 atoms have been selected out of 4749 SELRPN: 2 atoms have been selected out of 4749 NOE>assign (resid 13 and name HB1 ) (resid 82 and name HD1# ) 0.000 0.000 9.670 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 3 atoms have been selected out of 4749 NOE>assign (resid 8 and name HB1 ) (resid 85 and name HG2# ) 0.000 0.000 5.910 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 3 atoms have been selected out of 4749 NOE>assign (resid 14 and name HG2# ) (resid 78 and name HB# ) 0.000 0.000 7.400 SELRPN: 3 atoms have been selected out of 4749 SELRPN: 2 atoms have been selected out of 4749 NOE>assign (resid 14 and name HG2# ) (resid 17 and name HE# ) 0.000 0.000 7.400 SELRPN: 3 atoms have been selected out of 4749 SELRPN: 2 atoms have been selected out of 4749 NOE>assign (resid 14 and name HG2# ) (resid 17 and name HA ) 0.000 0.000 5.350 SELRPN: 3 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 14 and name HG2# ) (resid 16 and name HN ) 0.000 0.000 4.730 SELRPN: 3 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 14 and name HD1# ) (resid 78 and name HB# ) 0.000 0.000 7.400 SELRPN: 3 atoms have been selected out of 4749 SELRPN: 2 atoms have been selected out of 4749 NOE>assign (resid 14 and name HD1# ) (resid 17 and name HE# ) 0.000 0.000 6.910 SELRPN: 3 atoms have been selected out of 4749 SELRPN: 2 atoms have been selected out of 4749 NOE>assign (resid 14 and name HD1# ) (resid 17 and name HN ) 0.000 0.000 5.570 SELRPN: 3 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 14 and name HN ) (resid 14 and name HD1# ) 0.000 0.000 5.010 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 3 atoms have been selected out of 4749 NOE>assign (resid 11 and name HD# ) (resid 22 and name HD1# ) 0.000 0.000 6.190 SELRPN: 2 atoms have been selected out of 4749 SELRPN: 3 atoms have been selected out of 4749 NOE>assign (resid 11 and name HE# ) (resid 22 and name HD1# ) 0.000 0.000 7.000 SELRPN: 2 atoms have been selected out of 4749 SELRPN: 3 atoms have been selected out of 4749 NOE>assign (resid 11 and name HD# ) (resid 22 and name HD2# ) 0.000 0.000 6.190 SELRPN: 2 atoms have been selected out of 4749 SELRPN: 3 atoms have been selected out of 4749 NOE>assign (resid 11 and name HE# ) (resid 22 and name HD2# ) 0.000 0.000 7.000 SELRPN: 2 atoms have been selected out of 4749 SELRPN: 3 atoms have been selected out of 4749 NOE>assign (resid 22 and name HD1# ) (resid 67 and name HZ2 ) 0.000 0.000 5.380 SELRPN: 3 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 22 and name HD2# ) (resid 67 and name HZ3 ) 0.000 0.000 5.160 SELRPN: 3 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 22 and name HD2# ) (resid 84 and name HE# ) 0.000 0.000 8.620 SELRPN: 3 atoms have been selected out of 4749 SELRPN: 2 atoms have been selected out of 4749 NOE>assign (resid 22 and name HD2# ) (resid 67 and name HZ2 ) 0.000 0.000 5.380 SELRPN: 3 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 22 and name HD2# ) (resid 23 and name HN ) 0.000 0.000 6.430 SELRPN: 3 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 24 and name HG2# ) (resid 25 and name HD1 ) 0.000 0.000 4.610 SELRPN: 3 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 24 and name HG2# ) (resid 25 and name HD2 ) 0.000 0.000 4.610 SELRPN: 3 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 24 and name HD1# ) (resid 25 and name HD2 ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 24 and name HD1# ) (resid 63 and name HG ) 0.000 0.000 4.360 SELRPN: 3 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 9 and name HE# ) (resid 24 and name HG2# ) 0.000 0.000 7.320 SELRPN: 2 atoms have been selected out of 4749 SELRPN: 3 atoms have been selected out of 4749 NOE>assign (resid 24 and name HG2# ) (resid 32 and name HD# ) 0.000 0.000 8.650 SELRPN: 3 atoms have been selected out of 4749 SELRPN: 2 atoms have been selected out of 4749 NOE>assign (resid 24 and name HG2# ) (resid 28 and name HN ) 0.000 0.000 6.190 SELRPN: 3 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 9 and name HE# ) (resid 24 and name HD1# ) 0.000 0.000 7.350 SELRPN: 2 atoms have been selected out of 4749 SELRPN: 3 atoms have been selected out of 4749 NOE>assign (resid 24 and name HD1# ) (resid 32 and name HE# ) 0.000 0.000 6.570 SELRPN: 3 atoms have been selected out of 4749 SELRPN: 2 atoms have been selected out of 4749 NOE>assign (resid 24 and name HN ) (resid 24 and name HD1# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 3 atoms have been selected out of 4749 NOE>assign (resid 24 and name HD1# ) (resid 63 and name HN ) 0.000 0.000 5.660 SELRPN: 3 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 24 and name HD1# ) (resid 25 and name HD1 ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 26 and name HD1# ) (resid 59 and name HB2 ) 0.000 0.000 6.480 SELRPN: 3 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 26 and name HD1# ) (resid 29 and name HD22 ) 0.000 0.000 8.260 SELRPN: 3 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 26 and name HD1# ) (resid 60 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 24 and name HG2# ) (resid 28 and name HB1 ) 0.000 0.000 5.810 SELRPN: 3 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 24 and name HG2# ) (resid 28 and name HB2 ) 0.000 0.000 5.810 SELRPN: 3 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 37 and name HD1 ) (resid 54 and name HE# ) 0.000 0.000 5.260 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 3 atoms have been selected out of 4749 NOE>assign (resid 37 and name HB2 ) (resid 54 and name HE# ) 0.000 0.000 5.600 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 3 atoms have been selected out of 4749 NOE>assign (resid 37 and name HB2 ) (resid 40 and name HG1# ) 0.000 0.000 8.560 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 3 atoms have been selected out of 4749 NOE>assign (resid 37 and name HB1 ) (resid 54 and name HE# ) 0.000 0.000 5.600 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 3 atoms have been selected out of 4749 NOE>assign (resid 37 and name HB1 ) (resid 40 and name HG1# ) 0.000 0.000 8.560 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 3 atoms have been selected out of 4749 NOE>assign (resid 37 and name HG2 ) (resid 40 and name HG1# ) 0.000 0.000 8.410 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 3 atoms have been selected out of 4749 NOE>assign (resid 38 and name HG2# ) (resid 38 and name HD1# ) 0.000 0.000 4.460 SELRPN: 3 atoms have been selected out of 4749 SELRPN: 3 atoms have been selected out of 4749 NOE>assign (resid 38 and name HD1# ) (resid 55 and name HG# ) 0.000 0.000 5.300 SELRPN: 3 atoms have been selected out of 4749 SELRPN: 2 atoms have been selected out of 4749 NOE>assign (resid 38 and name HA ) (resid 38 and name HD1# ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 3 atoms have been selected out of 4749 NOE>assign (resid 38 and name HD1# ) (resid 55 and name HA ) 0.000 0.000 5.880 SELRPN: 3 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 38 and name HN ) (resid 38 and name HG2# ) 0.000 0.000 4.480 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 3 atoms have been selected out of 4749 NOE>assign (resid 39 and name HG2# ) (resid 53 and name HD# ) 0.000 0.000 7.400 SELRPN: 3 atoms have been selected out of 4749 SELRPN: 2 atoms have been selected out of 4749 NOE>assign (resid 39 and name HG2# ) (resid 53 and name HA ) 0.000 0.000 4.200 SELRPN: 3 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 40 and name HG1# ) (resid 90 and name HB2 ) 0.000 0.000 8.660 SELRPN: 3 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 41 and name HB2 ) (resid 91 and name HG2# ) 0.000 0.000 5.850 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 3 atoms have been selected out of 4749 NOE>assign (resid 41 and name HB1 ) (resid 91 and name HG2# ) 0.000 0.000 5.850 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 3 atoms have been selected out of 4749 NOE>assign (resid 40 and name HG1# ) (resid 41 and name HN ) 0.000 0.000 5.260 SELRPN: 3 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 40 and name HG2# ) (resid 41 and name HN ) 0.000 0.000 5.260 SELRPN: 3 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 42 and name HA ) (resid 42 and name HD2# ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 3 atoms have been selected out of 4749 NOE>assign (resid 42 and name HB2 ) (resid 94 and name HG2# ) 0.000 0.000 8.220 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 3 atoms have been selected out of 4749 NOE>assign (resid 42 and name HB1 ) (resid 94 and name HG2# ) 0.000 0.000 8.220 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 3 atoms have been selected out of 4749 NOE>assign (resid 42 and name HD1# ) (resid 94 and name HG2# ) 0.000 0.000 8.970 SELRPN: 3 atoms have been selected out of 4749 SELRPN: 3 atoms have been selected out of 4749 NOE>assign (resid 42 and name HD1# ) (resid 52 and name HG1# ) 0.000 0.000 9.340 SELRPN: 3 atoms have been selected out of 4749 SELRPN: 3 atoms have been selected out of 4749 NOE>assign (resid 42 and name HD2# ) (resid 94 and name HG2# ) 0.000 0.000 8.970 SELRPN: 3 atoms have been selected out of 4749 SELRPN: 3 atoms have been selected out of 4749 NOE>assign (resid 42 and name HD2# ) (resid 52 and name HG2# ) 0.000 0.000 9.340 SELRPN: 3 atoms have been selected out of 4749 SELRPN: 3 atoms have been selected out of 4749 NOE>assign (resid 42 and name HD2# ) (resid 92 and name HB1 ) 0.000 0.000 7.870 SELRPN: 3 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 42 and name HD2# ) (resid 92 and name HB2 ) 0.000 0.000 7.870 SELRPN: 3 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 42 and name HD1# ) (resid 92 and name HB2 ) 0.000 0.000 7.870 SELRPN: 3 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 42 and name HA ) (resid 42 and name HD1# ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 3 atoms have been selected out of 4749 NOE>assign (resid 42 and name HD1# ) (resid 67 and name HZ3 ) 0.000 0.000 4.880 SELRPN: 3 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 42 and name HD1# ) (resid 67 and name HE3 ) 0.000 0.000 4.880 SELRPN: 3 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 42 and name HD2# ) (resid 67 and name HZ3 ) 0.000 0.000 4.880 SELRPN: 3 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 42 and name HD2# ) (resid 84 and name HE# ) 0.000 0.000 7.500 SELRPN: 3 atoms have been selected out of 4749 SELRPN: 2 atoms have been selected out of 4749 NOE>assign (resid 42 and name HD2# ) (resid 67 and name HE3 ) 0.000 0.000 4.880 SELRPN: 3 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 42 and name HD2# ) (resid 92 and name HD# ) 0.000 0.000 7.440 SELRPN: 3 atoms have been selected out of 4749 SELRPN: 2 atoms have been selected out of 4749 NOE>assign (resid 43 and name HD1# ) (resid 49 and name HB# ) 0.000 0.000 5.850 SELRPN: 3 atoms have been selected out of 4749 SELRPN: 2 atoms have been selected out of 4749 NOE>assign (resid 43 and name HA ) (resid 43 and name HD1# ) 0.000 0.000 4.730 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 3 atoms have been selected out of 4749 NOE>assign (resid 43 and name HD2# ) (resid 49 and name HB# ) 0.000 0.000 5.850 SELRPN: 3 atoms have been selected out of 4749 SELRPN: 2 atoms have been selected out of 4749 NOE>assign (resid 43 and name HA ) (resid 43 and name HD2# ) 0.000 0.000 4.730 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 3 atoms have been selected out of 4749 NOE>assign (resid 43 and name HD1# ) (resid 93 and name HE# ) 0.000 0.000 7.950 SELRPN: 3 atoms have been selected out of 4749 SELRPN: 2 atoms have been selected out of 4749 NOE>assign (resid 43 and name HD1# ) (resid 93 and name HD# ) 0.000 0.000 8.670 SELRPN: 3 atoms have been selected out of 4749 SELRPN: 2 atoms have been selected out of 4749 NOE>assign (resid 43 and name HD1# ) (resid 44 and name HN ) 0.000 0.000 5.100 SELRPN: 3 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 43 and name HN ) (resid 43 and name HD1# ) 0.000 0.000 5.540 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 3 atoms have been selected out of 4749 NOE>assign (resid 43 and name HD1# ) (resid 50 and name HN ) 0.000 0.000 5.720 SELRPN: 3 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 43 and name HD2# ) (resid 93 and name HE# ) 0.000 0.000 7.950 SELRPN: 3 atoms have been selected out of 4749 SELRPN: 2 atoms have been selected out of 4749 NOE>assign (resid 43 and name HD2# ) (resid 93 and name HD# ) 0.000 0.000 8.670 SELRPN: 3 atoms have been selected out of 4749 SELRPN: 2 atoms have been selected out of 4749 NOE>assign (resid 43 and name HD2# ) (resid 44 and name HN ) 0.000 0.000 5.100 SELRPN: 3 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 43 and name HN ) (resid 43 and name HD2# ) 0.000 0.000 5.540 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 3 atoms have been selected out of 4749 NOE>assign (resid 7 and name HG1# ) (resid 88 and name HD1 ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 7 and name HG2# ) (resid 88 and name HD1 ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 41 and name HA ) (resid 51 and name HG2# ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 3 atoms have been selected out of 4749 NOE>assign (resid 40 and name HN ) (resid 51 and name HG2# ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 3 atoms have been selected out of 4749 NOE>assign (resid 52 and name HG1# ) (resid 67 and name HN ) 0.000 0.000 5.320 SELRPN: 3 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 52 and name HG2# ) (resid 53 and name HN ) 0.000 0.000 5.010 SELRPN: 3 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 52 and name HG2# ) (resid 67 and name HN ) 0.000 0.000 5.320 SELRPN: 3 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 52 and name HG2# ) (resid 67 and name HE3 ) 0.000 0.000 5.100 SELRPN: 3 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 52 and name HG2# ) (resid 66 and name HA2 ) 0.000 0.000 9.310 SELRPN: 3 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 52 and name HG2# ) (resid 63 and name HD1# ) 0.000 0.000 8.880 SELRPN: 3 atoms have been selected out of 4749 SELRPN: 3 atoms have been selected out of 4749 NOE>assign (resid 42 and name HD1# ) (resid 52 and name HG2# ) 0.000 0.000 9.340 SELRPN: 3 atoms have been selected out of 4749 SELRPN: 3 atoms have been selected out of 4749 NOE>assign (resid 42 and name HG ) (resid 52 and name HG2# ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 3 atoms have been selected out of 4749 NOE>assign (resid 52 and name HG2# ) (resid 67 and name HB1 ) 0.000 0.000 8.120 SELRPN: 3 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 52 and name HG2# ) (resid 66 and name HA1 ) 0.000 0.000 9.310 SELRPN: 3 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 52 and name HG2# ) (resid 67 and name HA ) 0.000 0.000 5.130 SELRPN: 3 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 52 and name HG1# ) (resid 67 and name HA ) 0.000 0.000 5.130 SELRPN: 3 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 52 and name HG1# ) (resid 67 and name HB2 ) 0.000 0.000 8.120 SELRPN: 3 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 52 and name HG1# ) (resid 67 and name HB1 ) 0.000 0.000 8.120 SELRPN: 3 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 42 and name HG ) (resid 52 and name HG1# ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 3 atoms have been selected out of 4749 NOE>assign (resid 52 and name HG1# ) (resid 63 and name HD1# ) 0.000 0.000 8.880 SELRPN: 3 atoms have been selected out of 4749 SELRPN: 3 atoms have been selected out of 4749 NOE>assign (resid 52 and name HG1# ) (resid 63 and name HD2# ) 0.000 0.000 8.880 SELRPN: 3 atoms have been selected out of 4749 SELRPN: 3 atoms have been selected out of 4749 NOE>assign (resid 52 and name HB ) (resid 63 and name HD1# ) 0.000 0.000 6.160 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 3 atoms have been selected out of 4749 NOE>assign (resid 52 and name HB ) (resid 63 and name HD2# ) 0.000 0.000 6.160 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 3 atoms have been selected out of 4749 NOE>assign (resid 37 and name HG2 ) (resid 54 and name HE# ) 0.000 0.000 4.950 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 3 atoms have been selected out of 4749 NOE>assign (resid 32 and name HB# ) (resid 54 and name HE# ) 0.000 0.000 6.690 SELRPN: 2 atoms have been selected out of 4749 SELRPN: 3 atoms have been selected out of 4749 NOE>assign (resid 37 and name HD2 ) (resid 54 and name HE# ) 0.000 0.000 5.260 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 3 atoms have been selected out of 4749 NOE>assign (resid 54 and name HA ) (resid 54 and name HE# ) 0.000 0.000 6.220 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 3 atoms have been selected out of 4749 NOE>assign (resid 54 and name HA ) (resid 64 and name HG2# ) 0.000 0.000 6.340 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 3 atoms have been selected out of 4749 NOE>assign (resid 54 and name HB# ) (resid 54 and name HE# ) 0.000 0.000 4.710 SELRPN: 2 atoms have been selected out of 4749 SELRPN: 3 atoms have been selected out of 4749 NOE>assign (resid 54 and name HG1 ) (resid 63 and name HD2# ) 0.000 0.000 8.280 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 3 atoms have been selected out of 4749 NOE>assign (resid 54 and name HG2 ) (resid 63 and name HD2# ) 0.000 0.000 8.280 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 3 atoms have been selected out of 4749 NOE>assign (resid 54 and name HG2 ) (resid 61 and name HG1# ) 0.000 0.000 7.560 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 3 atoms have been selected out of 4749 NOE>assign (resid 32 and name HE# ) (resid 54 and name HE# ) 0.000 0.000 6.480 SELRPN: 2 atoms have been selected out of 4749 SELRPN: 3 atoms have been selected out of 4749 NOE>assign (resid 36 and name HD# ) (resid 54 and name HE# ) 0.000 0.000 6.880 SELRPN: 2 atoms have been selected out of 4749 SELRPN: 3 atoms have been selected out of 4749 NOE>assign (resid 54 and name HN ) (resid 54 and name HE# ) 0.000 0.000 6.470 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 3 atoms have been selected out of 4749 NOE>assign (resid 54 and name HE# ) (resid 56 and name HN ) 0.000 0.000 6.060 SELRPN: 3 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 54 and name HE# ) (resid 62 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 55 and name HB1 ) (resid 64 and name HG2# ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 3 atoms have been selected out of 4749 NOE>assign (resid 55 and name HB2 ) (resid 64 and name HG2# ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 3 atoms have been selected out of 4749 NOE>assign (resid 56 and name HD1 ) (resid 61 and name HG2# ) 0.000 0.000 8.070 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 3 atoms have been selected out of 4749 NOE>assign (resid 56 and name HD2 ) (resid 61 and name HG2# ) 0.000 0.000 8.070 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 3 atoms have been selected out of 4749 NOE>assign (resid 56 and name HE1 ) (resid 61 and name HG2# ) 0.000 0.000 7.910 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 3 atoms have been selected out of 4749 NOE>assign (resid 26 and name HD2# ) (resid 59 and name HB1 ) 0.000 0.000 6.480 SELRPN: 3 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 26 and name HD2# ) (resid 59 and name HB2 ) 0.000 0.000 6.480 SELRPN: 3 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 24 and name HD1# ) (resid 61 and name HG2# ) 0.000 0.000 7.060 SELRPN: 3 atoms have been selected out of 4749 SELRPN: 3 atoms have been selected out of 4749 NOE>assign (resid 24 and name HD1# ) (resid 61 and name HG1# ) 0.000 0.000 7.060 SELRPN: 3 atoms have been selected out of 4749 SELRPN: 3 atoms have been selected out of 4749 NOE>assign (resid 54 and name HE# ) (resid 61 and name HG1# ) 0.000 0.000 5.600 SELRPN: 3 atoms have been selected out of 4749 SELRPN: 3 atoms have been selected out of 4749 NOE>assign (resid 54 and name HE# ) (resid 61 and name HG2# ) 0.000 0.000 5.600 SELRPN: 3 atoms have been selected out of 4749 SELRPN: 3 atoms have been selected out of 4749 NOE>assign (resid 54 and name HG1 ) (resid 61 and name HG2# ) 0.000 0.000 7.560 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 3 atoms have been selected out of 4749 NOE>assign (resid 56 and name HE2 ) (resid 61 and name HG2# ) 0.000 0.000 7.910 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 3 atoms have been selected out of 4749 NOE>assign (resid 56 and name HA ) (resid 61 and name HG2# ) 0.000 0.000 5.660 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 3 atoms have been selected out of 4749 NOE>assign (resid 54 and name HG1 ) (resid 61 and name HG1# ) 0.000 0.000 7.560 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 3 atoms have been selected out of 4749 NOE>assign (resid 56 and name HA ) (resid 61 and name HG1# ) 0.000 0.000 5.660 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 3 atoms have been selected out of 4749 NOE>assign (resid 29 and name HD22 ) (resid 61 and name HG2# ) 0.000 0.000 8.870 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 3 atoms have been selected out of 4749 NOE>assign (resid 32 and name HE# ) (resid 61 and name HG2# ) 0.000 0.000 7.070 SELRPN: 2 atoms have been selected out of 4749 SELRPN: 3 atoms have been selected out of 4749 NOE>assign (resid 29 and name HD21 ) (resid 61 and name HG2# ) 0.000 0.000 8.870 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 3 atoms have been selected out of 4749 NOE>assign (resid 32 and name HD# ) (resid 61 and name HG2# ) 0.000 0.000 8.060 SELRPN: 2 atoms have been selected out of 4749 SELRPN: 3 atoms have been selected out of 4749 NOE>assign (resid 61 and name HG2# ) (resid 62 and name HN ) 0.000 0.000 4.950 SELRPN: 3 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 61 and name HG1# ) (resid 62 and name HN ) 0.000 0.000 4.950 SELRPN: 3 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 55 and name HN ) (resid 61 and name HG1# ) 0.000 0.000 5.130 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 3 atoms have been selected out of 4749 NOE>assign (resid 54 and name HG1 ) (resid 63 and name HD1# ) 0.000 0.000 8.280 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 3 atoms have been selected out of 4749 NOE>assign (resid 63 and name HA ) (resid 63 and name HD1# ) 0.000 0.000 6.280 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 3 atoms have been selected out of 4749 NOE>assign (resid 63 and name HA ) (resid 63 and name HD2# ) 0.000 0.000 6.280 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 3 atoms have been selected out of 4749 NOE>assign (resid 63 and name HN ) (resid 63 and name HD2# ) 0.000 0.000 6.220 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 3 atoms have been selected out of 4749 NOE>assign (resid 54 and name HN ) (resid 64 and name HG2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 3 atoms have been selected out of 4749 NOE>assign (resid 65 and name HG1# ) (resid 66 and name HN ) 0.000 0.000 5.970 SELRPN: 3 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 68 and name HB# ) (resid 71 and name HG2# ) 0.000 0.000 7.400 SELRPN: 2 atoms have been selected out of 4749 SELRPN: 3 atoms have been selected out of 4749 NOE>assign (resid 68 and name HB# ) (resid 71 and name HG1# ) 0.000 0.000 7.400 SELRPN: 2 atoms have been selected out of 4749 SELRPN: 3 atoms have been selected out of 4749 NOE>assign (resid 68 and name HA ) (resid 71 and name HG1# ) 0.000 0.000 5.190 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 3 atoms have been selected out of 4749 NOE>assign (resid 68 and name HA ) (resid 71 and name HG2# ) 0.000 0.000 5.190 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 3 atoms have been selected out of 4749 NOE>assign (resid 71 and name HN ) (resid 71 and name HG1# ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 3 atoms have been selected out of 4749 NOE>assign (resid 71 and name HG1# ) (resid 72 and name HN ) 0.000 0.000 5.290 SELRPN: 3 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 67 and name HE1 ) (resid 71 and name HG1# ) 0.000 0.000 6.500 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 3 atoms have been selected out of 4749 NOE>assign (resid 74 and name HB1 ) (resid 96 and name HD1# ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 3 atoms have been selected out of 4749 NOE>assign (resid 76 and name HA ) (resid 76 and name HD2# ) 0.000 0.000 5.540 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 3 atoms have been selected out of 4749 NOE>assign (resid 76 and name HD2# ) (resid 82 and name HD2# ) 0.000 0.000 7.560 SELRPN: 3 atoms have been selected out of 4749 SELRPN: 3 atoms have been selected out of 4749 NOE>assign (resid 76 and name HD2# ) (resid 82 and name HD1# ) 0.000 0.000 7.560 SELRPN: 3 atoms have been selected out of 4749 SELRPN: 3 atoms have been selected out of 4749 NOE>assign (resid 76 and name HD2# ) (resid 80 and name HG# ) 0.000 0.000 7.400 SELRPN: 3 atoms have been selected out of 4749 SELRPN: 2 atoms have been selected out of 4749 NOE>assign (resid 71 and name HA ) (resid 76 and name HD2# ) 0.000 0.000 5.410 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 3 atoms have been selected out of 4749 NOE>assign (resid 76 and name HD1# ) (resid 96 and name HD1# ) 0.000 0.000 6.470 SELRPN: 3 atoms have been selected out of 4749 SELRPN: 3 atoms have been selected out of 4749 NOE>assign (resid 76 and name HD1# ) (resid 82 and name HD2# ) 0.000 0.000 7.560 SELRPN: 3 atoms have been selected out of 4749 SELRPN: 3 atoms have been selected out of 4749 NOE>assign (resid 76 and name HD1# ) (resid 82 and name HD1# ) 0.000 0.000 7.560 SELRPN: 3 atoms have been selected out of 4749 SELRPN: 3 atoms have been selected out of 4749 NOE>assign (resid 76 and name HD1# ) (resid 80 and name HG# ) 0.000 0.000 7.400 SELRPN: 3 atoms have been selected out of 4749 SELRPN: 2 atoms have been selected out of 4749 NOE>assign (resid 71 and name HA ) (resid 76 and name HD1# ) 0.000 0.000 5.410 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 3 atoms have been selected out of 4749 NOE>assign (resid 76 and name HA ) (resid 76 and name HD1# ) 0.000 0.000 5.540 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 3 atoms have been selected out of 4749 NOE>assign (resid 76 and name HN ) (resid 76 and name HD1# ) 0.000 0.000 5.010 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 3 atoms have been selected out of 4749 NOE>assign (resid 22 and name HD1# ) (resid 82 and name HB2 ) 0.000 0.000 9.670 SELRPN: 3 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 22 and name HD1# ) (resid 82 and name HB1 ) 0.000 0.000 9.670 SELRPN: 3 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 22 and name HD1# ) (resid 82 and name HD1# ) 0.000 0.000 9.210 SELRPN: 3 atoms have been selected out of 4749 SELRPN: 3 atoms have been selected out of 4749 NOE>assign (resid 22 and name HD2# ) (resid 82 and name HD1# ) 0.000 0.000 9.210 SELRPN: 3 atoms have been selected out of 4749 SELRPN: 3 atoms have been selected out of 4749 NOE>assign (resid 13 and name HB2 ) (resid 82 and name HD1# ) 0.000 0.000 9.670 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 3 atoms have been selected out of 4749 NOE>assign (resid 67 and name HZ3 ) (resid 82 and name HD1# ) 0.000 0.000 5.780 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 3 atoms have been selected out of 4749 NOE>assign (resid 67 and name HH2 ) (resid 82 and name HD1# ) 0.000 0.000 4.670 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 3 atoms have been selected out of 4749 NOE>assign (resid 67 and name HZ2 ) (resid 82 and name HD1# ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 3 atoms have been selected out of 4749 NOE>assign (resid 67 and name HH2 ) (resid 82 and name HD2# ) 0.000 0.000 4.670 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 3 atoms have been selected out of 4749 NOE>assign (resid 67 and name HZ2 ) (resid 82 and name HD2# ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 3 atoms have been selected out of 4749 NOE>assign (resid 85 and name HB ) (resid 85 and name HD1# ) 0.000 0.000 3.770 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 3 atoms have been selected out of 4749 NOE>assign (resid 8 and name HG# ) (resid 85 and name HG2# ) 0.000 0.000 4.890 SELRPN: 2 atoms have been selected out of 4749 SELRPN: 3 atoms have been selected out of 4749 NOE>assign (resid 85 and name HG2# ) (resid 85 and name HD1# ) 0.000 0.000 4.460 SELRPN: 3 atoms have been selected out of 4749 SELRPN: 3 atoms have been selected out of 4749 NOE>assign (resid 85 and name HG2# ) (resid 93 and name HD# ) 0.000 0.000 7.180 SELRPN: 3 atoms have been selected out of 4749 SELRPN: 2 atoms have been selected out of 4749 NOE>assign (resid 85 and name HN ) (resid 85 and name HD1# ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 3 atoms have been selected out of 4749 NOE>assign (resid 43 and name HG ) (resid 91 and name HG2# ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 3 atoms have been selected out of 4749 NOE>assign (resid 41 and name HN ) (resid 91 and name HG2# ) 0.000 0.000 6.000 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 3 atoms have been selected out of 4749 NOE>assign (resid 85 and name HD1# ) (resid 93 and name HB1 ) 0.000 0.000 6.340 SELRPN: 3 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 85 and name HD1# ) (resid 93 and name HB2 ) 0.000 0.000 6.340 SELRPN: 3 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 7 and name HG1# ) (resid 88 and name HG1 ) 0.000 0.000 7.840 SELRPN: 3 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 95 and name HG2# ) (resid 96 and name HN ) 0.000 0.000 4.950 SELRPN: 3 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 45 and name HD# ) (resid 95 and name HD1# ) 0.000 0.000 8.670 SELRPN: 2 atoms have been selected out of 4749 SELRPN: 3 atoms have been selected out of 4749 NOE>assign (resid 95 and name HD1# ) (resid 96 and name HN ) 0.000 0.000 6.400 SELRPN: 3 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 95 and name HN ) (resid 95 and name HD1# ) 0.000 0.000 5.130 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 3 atoms have been selected out of 4749 NOE>assign (resid 83 and name HN ) (resid 95 and name HD1# ) 0.000 0.000 6.220 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 3 atoms have been selected out of 4749 NOE>assign (resid 96 and name HB ) (resid 96 and name HD1# ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 3 atoms have been selected out of 4749 NOE>assign (resid 76 and name HD2# ) (resid 96 and name HD1# ) 0.000 0.000 6.470 SELRPN: 3 atoms have been selected out of 4749 SELRPN: 3 atoms have been selected out of 4749 NOE>assign (resid 82 and name HD2# ) (resid 96 and name HD1# ) 0.000 0.000 7.560 SELRPN: 3 atoms have been selected out of 4749 SELRPN: 3 atoms have been selected out of 4749 NOE>assign (resid 82 and name HD1# ) (resid 96 and name HD1# ) 0.000 0.000 7.560 SELRPN: 3 atoms have been selected out of 4749 SELRPN: 3 atoms have been selected out of 4749 NOE>assign (resid 74 and name HB2 ) (resid 96 and name HD1# ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 3 atoms have been selected out of 4749 NOE>assign (resid 74 and name HA ) (resid 96 and name HD1# ) 0.000 0.000 6.470 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 3 atoms have been selected out of 4749 NOE>assign (resid 70 and name HD# ) (resid 96 and name HD1# ) 0.000 0.000 8.650 SELRPN: 2 atoms have been selected out of 4749 SELRPN: 3 atoms have been selected out of 4749 NOE>assign (resid 70 and name HE# ) (resid 96 and name HD1# ) 0.000 0.000 7.840 SELRPN: 2 atoms have been selected out of 4749 SELRPN: 3 atoms have been selected out of 4749 NOE>assign (resid 96 and name HN ) (resid 96 and name HD1# ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 3 atoms have been selected out of 4749 NOE>assign (resid 37 and name HG1 ) (resid 40 and name HG1# ) 0.000 0.000 8.410 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 3 atoms have been selected out of 4749 NOE>assign (resid 37 and name HG1 ) (resid 54 and name HE# ) 0.000 0.000 4.950 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 3 atoms have been selected out of 4749 NOE>assign (resid 7 and name HG2# ) (resid 88 and name HD2 ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 7 and name HG1# ) (resid 88 and name HD2 ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 40 and name HG1# ) (resid 90 and name HB1 ) 0.000 0.000 8.660 SELRPN: 3 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 7 and name HG2# ) (resid 88 and name HG2 ) 0.000 0.000 7.840 SELRPN: 3 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 85 and name HG2# ) (resid 93 and name HB2 ) 0.000 0.000 5.410 SELRPN: 3 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 85 and name HG2# ) (resid 93 and name HB1 ) 0.000 0.000 5.410 SELRPN: 3 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 91 and name HG2# ) (resid 92 and name HN ) 0.000 0.000 4.300 SELRPN: 3 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 13 and name HE# ) (resid 71 and name HG2# ) 0.000 0.000 7.630 SELRPN: 2 atoms have been selected out of 4749 SELRPN: 3 atoms have been selected out of 4749 NOE>assign (resid 13 and name HD# ) (resid 71 and name HG2# ) 0.000 0.000 7.690 SELRPN: 2 atoms have been selected out of 4749 SELRPN: 3 atoms have been selected out of 4749 NOE>assign (resid 13 and name HE# ) (resid 71 and name HG1# ) 0.000 0.000 7.630 SELRPN: 2 atoms have been selected out of 4749 SELRPN: 3 atoms have been selected out of 4749 NOE>assign (resid 13 and name HD# ) (resid 71 and name HG1# ) 0.000 0.000 7.690 SELRPN: 2 atoms have been selected out of 4749 SELRPN: 3 atoms have been selected out of 4749 NOE>assign (resid 4 and name HN ) (resid 5 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 3 and name HA ) (resid 4 and name HN ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 4 and name HN ) (resid 4 and name HB ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 3 and name HA ) (resid 5 and name HN ) 0.000 0.000 4.480 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 6 and name HA ) (resid 7 and name HN ) 0.000 0.000 2.770 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 6 and name HB# ) (resid 7 and name HN ) 0.000 0.000 4.520 SELRPN: 2 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 7 and name HN ) (resid 86 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 7 and name HN ) (resid 8 and name HN ) 0.000 0.000 4.450 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 8 and name HN ) (resid 86 and name HN ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 7 and name HA ) (resid 8 and name HN ) 0.000 0.000 2.770 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 7 and name HB ) (resid 8 and name HN ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 9 and name HN ) (resid 86 and name HN ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 8 and name HA ) (resid 9 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 9 and name HN ) (resid 85 and name HA ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 9 and name HA ) (resid 10 and name HN ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 9 and name HB1 ) (resid 10 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 43 and name HN ) (resid 92 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 91 and name HA ) (resid 92 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 11 and name HN ) (resid 11 and name HB1 ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 13 and name HN ) (resid 81 and name HA ) 0.000 0.000 4.480 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 12 and name HA ) (resid 13 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 13 and name HN ) (resid 13 and name HB2 ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 13 and name HN ) (resid 13 and name HB1 ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 14 and name HN ) (resid 18 and name HN ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 13 and name HN ) (resid 14 and name HN ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 14 and name HN ) (resid 15 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 14 and name HN ) (resid 17 and name HN ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 14 and name HN ) (resid 18 and name HB2 ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 13 and name HA ) (resid 14 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 15 and name HN ) (resid 16 and name HN ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 15 and name HN ) (resid 18 and name HN ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 15 and name HN ) (resid 17 and name HN ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 14 and name HB ) (resid 15 and name HN ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 16 and name HN ) (resid 19 and name HN ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 41 and name HN ) (resid 91 and name HA ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 40 and name HA ) (resid 41 and name HN ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 14 and name HA ) (resid 16 and name HN ) 0.000 0.000 4.690 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 17 and name HN ) (resid 18 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 16 and name HN ) (resid 17 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 17 and name HN ) (resid 17 and name HB2 ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 16 and name HN ) (resid 18 and name HN ) 0.000 0.000 4.970 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 15 and name HB# ) (resid 18 and name HN ) 0.000 0.000 6.040 SELRPN: 2 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 18 and name HN ) (resid 19 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 17 and name HN ) (resid 19 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 17 and name HA ) (resid 19 and name HN ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 15 and name HA ) (resid 19 and name HN ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 15 and name HB# ) (resid 19 and name HN ) 0.000 0.000 5.690 SELRPN: 2 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 20 and name HN ) (resid 21 and name HN ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 17 and name HA ) (resid 20 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 19 and name HA ) (resid 20 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 20 and name HN ) (resid 20 and name HB1 ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 18 and name HA ) (resid 21 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 20 and name HB2 ) (resid 21 and name HN ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 20 and name HB1 ) (resid 21 and name HN ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 22 and name HN ) (resid 62 and name HA ) 0.000 0.000 4.940 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 22 and name HN ) (resid 64 and name HA ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 22 and name HN ) (resid 23 and name HN ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 23 and name HN ) (resid 23 and name HB1 ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 24 and name HN ) (resid 63 and name HN ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 24 and name HN ) (resid 62 and name HA ) 0.000 0.000 4.480 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 23 and name HA ) (resid 24 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 24 and name HN ) (resid 24 and name HB ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 26 and name HN ) (resid 27 and name HN ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 27 and name HN ) (resid 29 and name HN ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 27 and name HN ) (resid 28 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 28 and name HN ) (resid 29 and name HN ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 26 and name HA ) (resid 28 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 25 and name HB2 ) (resid 28 and name HN ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 25 and name HB1 ) (resid 28 and name HN ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 26 and name HA ) (resid 29 and name HN ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 26 and name HB# ) (resid 29 and name HN ) 0.000 0.000 6.250 SELRPN: 2 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 31 and name HN ) (resid 32 and name HN ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 35 and name HB1 ) (resid 36 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 38 and name HN ) (resid 39 and name HN ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 38 and name HN ) (resid 38 and name HB ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 39 and name HN ) (resid 40 and name HN ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 40 and name HN ) (resid 41 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 40 and name HN ) (resid 54 and name HN ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 39 and name HA ) (resid 40 and name HN ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 41 and name HN ) (resid 42 and name HN ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 42 and name HN ) (resid 51 and name HA ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 43 and name HN ) (resid 94 and name HN ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 43 and name HN ) (resid 44 and name HN ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 42 and name HB2 ) (resid 43 and name HN ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 42 and name HB1 ) (resid 43 and name HN ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 44 and name HN ) (resid 45 and name HN ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 43 and name HB1 ) (resid 44 and name HN ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 46 and name HN ) (resid 48 and name HN ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 46 and name HN ) (resid 46 and name HB2 ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 46 and name HN ) (resid 46 and name HB1 ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 48 and name HB2 ) (resid 49 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 49 and name HA ) (resid 50 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 50 and name HN ) (resid 51 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 50 and name HA ) (resid 51 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 51 and name HN ) (resid 51 and name HB ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 50 and name HB2 ) (resid 51 and name HN ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 50 and name HB1 ) (resid 51 and name HN ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 40 and name HN ) (resid 52 and name HN ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 51 and name HA ) (resid 52 and name HN ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 51 and name HB ) (resid 52 and name HN ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 52 and name HA ) (resid 53 and name HN ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 55 and name HN ) (resid 62 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 55 and name HN ) (resid 64 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 54 and name HN ) (resid 55 and name HN ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 54 and name HA ) (resid 55 and name HN ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 55 and name HN ) (resid 63 and name HA ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 55 and name HN ) (resid 55 and name HB2 ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 57 and name HN ) (resid 60 and name HN ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 56 and name HB1 ) (resid 57 and name HN ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 59 and name HN ) (resid 60 and name HN ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 59 and name HN ) (resid 59 and name HB1 ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 60 and name HB2 ) (resid 61 and name HN ) 0.000 0.000 4.450 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 61 and name HN ) (resid 61 and name HB ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 60 and name HB1 ) (resid 61 and name HN ) 0.000 0.000 4.450 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 58 and name HA2 ) (resid 60 and name HN ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 58 and name HA1 ) (resid 60 and name HN ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 60 and name HN ) (resid 60 and name HB1 ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 64 and name HB ) (resid 65 and name HN ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 22 and name HN ) (resid 63 and name HN ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 54 and name HA ) (resid 64 and name HN ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 65 and name HN ) (resid 65 and name HB ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 67 and name HN ) (resid 69 and name HN ) 0.000 0.000 5.000 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 52 and name HA ) (resid 67 and name HN ) 0.000 0.000 4.970 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 68 and name HN ) (resid 69 and name HN ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 67 and name HB1 ) (resid 68 and name HN ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 69 and name HN ) (resid 72 and name HN ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 69 and name HN ) (resid 70 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 69 and name HN ) (resid 69 and name HB1 ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 69 and name HN ) (resid 72 and name HB# ) 0.000 0.000 5.850 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 2 atoms have been selected out of 4749 NOE>assign (resid 75 and name HA ) (resid 76 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 75 and name HN ) (resid 75 and name HA ) 0.000 0.000 2.800 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 69 and name HA ) (resid 72 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 68 and name HN ) (resid 70 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 70 and name HN ) (resid 72 and name HN ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 70 and name HN ) (resid 71 and name HN ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 71 and name HN ) (resid 72 and name HN ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 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 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 71 and name HN ) (resid 73 and name HN ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 70 and name HN ) (resid 73 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 73 and name HN ) (resid 74 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 74 and name HN ) (resid 75 and name HN ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 75 and name HN ) (resid 76 and name HN ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 76 and name HN ) (resid 77 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 68 and name HA ) (resid 70 and name HN ) 0.000 0.000 4.970 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 69 and name HA ) (resid 71 and name HN ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 68 and name HA ) (resid 71 and name HN ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 71 and name HN ) (resid 71 and name HB ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 69 and name HA ) (resid 73 and name HN ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 70 and name HA ) (resid 73 and name HN ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 72 and name HB# ) (resid 74 and name HN ) 0.000 0.000 5.760 SELRPN: 2 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 72 and name HA ) (resid 75 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 75 and name HN ) (resid 75 and name HB2 ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 76 and name HN ) (resid 76 and name HB2 ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 76 and name HN ) (resid 76 and name HB1 ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 77 and name HN ) (resid 77 and name HB1 ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 76 and name HB1 ) (resid 77 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 15 and name HN ) (resid 78 and name HN ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 81 and name HN ) (resid 97 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 79 and name HN ) (resid 80 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 77 and name HN ) (resid 78 and name HN ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 77 and name HA ) (resid 78 and name HN ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 81 and name HN ) (resid 96 and name HA ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 81 and name HN ) (resid 81 and name HB2 ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 80 and name HB# ) (resid 81 and name HN ) 0.000 0.000 5.320 SELRPN: 2 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 82 and name HN ) (resid 83 and name HN ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 11 and name HN ) (resid 82 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 81 and name HN ) (resid 82 and name HN ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 82 and name HN ) (resid 82 and name HB2 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 82 and name HB2 ) (resid 83 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 85 and name HN ) (resid 85 and name HB ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 89 and name HN ) (resid 90 and name HN ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 91 and name HN ) (resid 91 and name HB ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 93 and name HA ) (resid 94 and name HN ) 0.000 0.000 3.050 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 8 and name HA ) (resid 86 and name HN ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 86 and name HN ) (resid 87 and name HN ) 0.000 0.000 4.480 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 86 and name HB2 ) (resid 87 and name HN ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 89 and name HN ) (resid 91 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 90 and name HN ) (resid 91 and name HN ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 89 and name HB2 ) (resid 91 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 89 and name HB1 ) (resid 91 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 93 and name HN ) (resid 94 and name HN ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 83 and name HN ) (resid 95 and name HN ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 95 and name HN ) (resid 95 and name HB ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 94 and name HN ) (resid 95 and name HN ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 100 and name HA ) (resid 101 and name HN ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 95 and name HA ) (resid 96 and name HN ) 0.000 0.000 2.990 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 96 and name HB ) (resid 97 and name HN ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 33 and name HB2 ) (resid 34 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 48 and name HN ) (resid 49 and name HN ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 18 and name HN ) (resid 18 and name HB2 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 21 and name HB2 ) (resid 22 and name HN ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 20 and name HN ) (resid 20 and name HB2 ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 87 and name HN ) (resid 91 and name HN ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 9 and name HN ) (resid 84 and name HN ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 85 and name HN ) (resid 94 and name HA ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 86 and name HA ) (resid 93 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 87 and name HN ) (resid 92 and name HA ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 87 and name HN ) (resid 87 and name HB2 ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 87 and name HN ) (resid 87 and name HB1 ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 41 and name HN ) (resid 41 and name HB1 ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 41 and name HN ) (resid 41 and name HB2 ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 44 and name HN ) (resid 50 and name HN ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 41 and name HA ) (resid 52 and name HN ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 56 and name HA ) (resid 62 and name HN ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 67 and name HB2 ) (resid 68 and name HN ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 66 and name HA2 ) (resid 68 and name HN ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 21 and name HA ) (resid 65 and name HN ) 0.000 0.000 5.250 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 91 and name HB ) (resid 92 and name HN ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 12 and name HA ) (resid 82 and name HN ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 11 and name HN ) (resid 83 and name HA ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 6 and name HN ) (resid 6 and name HG# ) 0.000 0.000 5.200 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 2 atoms have been selected out of 4749 NOE>assign (resid 6 and name HG# ) (resid 7 and name HN ) 0.000 0.000 5.730 SELRPN: 2 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 7 and name HN ) (resid 86 and name HB1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 7 and name HN ) (resid 86 and name HB2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 6 and name HG# ) (resid 8 and name HN ) 0.000 0.000 6.350 SELRPN: 2 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 8 and name HB2 ) (resid 8 and name HE21 ) 0.000 0.000 5.280 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 8 and name HB2 ) (resid 8 and name HE22 ) 0.000 0.000 5.280 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 8 and name HB1 ) (resid 8 and name HE22 ) 0.000 0.000 5.280 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 9 and name HN ) (resid 84 and name HB2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 9 and name HN ) (resid 84 and name HB1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 10 and name HN ) (resid 10 and name HG2 ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 9 and name HE# ) (resid 11 and name HN ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 15 and name HN ) (resid 78 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 2 atoms have been selected out of 4749 NOE>assign (resid 16 and name HN ) (resid 16 and name HG# ) 0.000 0.000 5.630 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 2 atoms have been selected out of 4749 NOE>assign (resid 17 and name HN ) (resid 17 and name HE# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 2 atoms have been selected out of 4749 NOE>assign (resid 17 and name HN ) (resid 17 and name HG2 ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 17 and name HE# ) (resid 18 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 16 and name HG# ) (resid 18 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 20 and name HN ) (resid 67 and name HD1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 21 and name HN ) (resid 67 and name HE1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 21 and name HN ) (resid 67 and name HD1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 22 and name HN ) (resid 62 and name HD# ) 0.000 0.000 7.620 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 2 atoms have been selected out of 4749 NOE>assign (resid 22 and name HN ) (resid 67 and name HD1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 22 and name HN ) (resid 63 and name HB2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 22 and name HN ) (resid 63 and name HB1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 22 and name HN ) (resid 22 and name HG ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 23 and name HN ) (resid 62 and name HD# ) 0.000 0.000 7.620 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 2 atoms have been selected out of 4749 NOE>assign (resid 22 and name HG ) (resid 23 and name HN ) 0.000 0.000 5.310 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 24 and name HN ) (resid 62 and name HD# ) 0.000 0.000 7.620 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 2 atoms have been selected out of 4749 NOE>assign (resid 23 and name HG2 ) (resid 24 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 23 and name HG1 ) (resid 24 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 24 and name HN ) (resid 24 and name HG11 ) 0.000 0.000 4.480 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 26 and name HG ) (resid 27 and name HN ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 28 and name HD# ) (resid 29 and name HN ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 31 and name HN ) (resid 31 and name HE# ) 0.000 0.000 7.630 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 2 atoms have been selected out of 4749 NOE>assign (resid 31 and name HD# ) (resid 32 and name HN ) 0.000 0.000 7.640 SELRPN: 2 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 38 and name HG12 ) (resid 39 and name HN ) 0.000 0.000 5.250 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 38 and name HG11 ) (resid 39 and name HN ) 0.000 0.000 5.250 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 40 and name HN ) (resid 52 and name HB ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 42 and name HN ) (resid 50 and name HB2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 42 and name HN ) (resid 42 and name HG ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 42 and name HN ) (resid 92 and name HD# ) 0.000 0.000 7.620 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 2 atoms have been selected out of 4749 NOE>assign (resid 43 and name HN ) (resid 93 and name HD# ) 0.000 0.000 7.640 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 2 atoms have been selected out of 4749 NOE>assign (resid 44 and name HN ) (resid 93 and name HE# ) 0.000 0.000 7.630 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 2 atoms have been selected out of 4749 NOE>assign (resid 44 and name HN ) (resid 49 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 2 atoms have been selected out of 4749 NOE>assign (resid 48 and name HD1 ) (resid 49 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 50 and name HE1 ) (resid 73 and name HA ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 50 and name HE1 ) (resid 70 and name HA ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 53 and name HD# ) (resid 54 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 55 and name HN ) (resid 62 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 2 atoms have been selected out of 4749 NOE>assign (resid 54 and name HG1 ) (resid 55 and name HN ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 55 and name HN ) (resid 63 and name HG ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 36 and name HE# ) (resid 56 and name HN ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 57 and name HN ) (resid 57 and name HG# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 2 atoms have been selected out of 4749 NOE>assign (resid 60 and name HN ) (resid 60 and name HD# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 2 atoms have been selected out of 4749 NOE>assign (resid 67 and name HN ) (resid 67 and name HE3 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 24 and name HB ) (resid 63 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 18 and name HA ) (resid 67 and name HE1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 22 and name HA ) (resid 67 and name HE1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 21 and name HA ) (resid 67 and name HE1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 68 and name HG1 ) (resid 69 and name HN ) 0.000 0.000 5.280 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 69 and name HA ) (resid 69 and name HD21 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 69 and name HA ) (resid 69 and name HD22 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 70 and name HD# ) (resid 74 and name HN ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 70 and name HD# ) (resid 71 and name HN ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 50 and name HD1 ) (resid 70 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 15 and name HB# ) (resid 78 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 77 and name HG# ) (resid 80 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 10 and name HB# ) (resid 84 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 85 and name HN ) (resid 85 and name HG12 ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 8 and name HG# ) (resid 86 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 90 and name HB2 ) (resid 90 and name HE ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 90 and name HB1 ) (resid 90 and name HE ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 90 and name HN ) (resid 90 and name HG# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 2 atoms have been selected out of 4749 NOE>assign (resid 90 and name HG# ) (resid 91 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 85 and name HB ) (resid 93 and name HN ) 0.000 0.000 5.040 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 93 and name HE# ) (resid 94 and name HN ) 0.000 0.000 7.630 SELRPN: 2 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 50 and name HE1 ) (resid 73 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 83 and name HN ) (resid 95 and name HB ) 0.000 0.000 5.310 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 42 and name HN ) (resid 50 and name HB1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 7 and name HB ) (resid 86 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 2 and name HB# ) (resid 4 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 4 and name HG2# ) (resid 5 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 7 and name HN ) (resid 85 and name HG2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 3 atoms have been selected out of 4749 NOE>assign (resid 7 and name HG2# ) (resid 8 and name HN ) 0.000 0.000 5.470 SELRPN: 3 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 7 and name HG1# ) (resid 8 and name HN ) 0.000 0.000 5.470 SELRPN: 3 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 8 and name HN ) (resid 85 and name HG2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 3 atoms have been selected out of 4749 NOE>assign (resid 8 and name HE21 ) (resid 85 and name HD1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 3 atoms have been selected out of 4749 NOE>assign (resid 8 and name HE21 ) (resid 85 and name HG2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 3 atoms have been selected out of 4749 NOE>assign (resid 8 and name HE22 ) (resid 85 and name HD1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 3 atoms have been selected out of 4749 NOE>assign (resid 8 and name HE22 ) (resid 85 and name HG2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 3 atoms have been selected out of 4749 NOE>assign (resid 13 and name HN ) (resid 82 and name HD1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 3 atoms have been selected out of 4749 NOE>assign (resid 13 and name HN ) (resid 82 and name HD2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 3 atoms have been selected out of 4749 NOE>assign (resid 14 and name HG2# ) (resid 15 and name HN ) 0.000 0.000 4.640 SELRPN: 3 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 14 and name HD1# ) (resid 15 and name HN ) 0.000 0.000 5.470 SELRPN: 3 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 14 and name HD1# ) (resid 16 and name HN ) 0.000 0.000 6.500 SELRPN: 3 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 14 and name HG2# ) (resid 17 and name HN ) 0.000 0.000 4.110 SELRPN: 3 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 14 and name HG2# ) (resid 18 and name HN ) 0.000 0.000 5.440 SELRPN: 3 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 22 and name HN ) (resid 22 and name HD2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 3 atoms have been selected out of 4749 NOE>assign (resid 22 and name HN ) (resid 22 and name HD1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 3 atoms have been selected out of 4749 NOE>assign (resid 22 and name HD1# ) (resid 23 and name HN ) 0.000 0.000 6.430 SELRPN: 3 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 26 and name HD1# ) (resid 29 and name HD21 ) 0.000 0.000 8.260 SELRPN: 3 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 26 and name HD2# ) (resid 29 and name HD22 ) 0.000 0.000 8.260 SELRPN: 3 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 34 and name HB# ) (resid 36 and name HN ) 0.000 0.000 6.030 SELRPN: 3 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 38 and name HN ) (resid 38 and name HD1# ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 3 atoms have been selected out of 4749 NOE>assign (resid 38 and name HG2# ) (resid 39 and name HN ) 0.000 0.000 4.880 SELRPN: 3 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 38 and name HD1# ) (resid 39 and name HN ) 0.000 0.000 6.000 SELRPN: 3 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 43 and name HD2# ) (resid 50 and name HN ) 0.000 0.000 5.720 SELRPN: 3 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 51 and name HG2# ) (resid 52 and name HN ) 0.000 0.000 4.300 SELRPN: 3 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 52 and name HG1# ) (resid 53 and name HN ) 0.000 0.000 5.010 SELRPN: 3 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 39 and name HG2# ) (resid 54 and name HN ) 0.000 0.000 5.940 SELRPN: 3 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 55 and name HN ) (resid 61 and name HG2# ) 0.000 0.000 5.130 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 3 atoms have been selected out of 4749 NOE>assign (resid 55 and name HN ) (resid 64 and name HG2# ) 0.000 0.000 5.880 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 3 atoms have been selected out of 4749 NOE>assign (resid 54 and name HE# ) (resid 55 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 24 and name HD1# ) (resid 62 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 26 and name HD2# ) (resid 60 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 63 and name HN ) (resid 63 and name HD1# ) 0.000 0.000 6.220 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 3 atoms have been selected out of 4749 NOE>assign (resid 63 and name HD1# ) (resid 64 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 63 and name HD2# ) (resid 64 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 64 and name HG2# ) (resid 65 and name HN ) 0.000 0.000 5.230 SELRPN: 3 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 65 and name HG2# ) (resid 66 and name HN ) 0.000 0.000 5.970 SELRPN: 3 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 67 and name HE1 ) (resid 71 and name HG2# ) 0.000 0.000 6.500 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 3 atoms have been selected out of 4749 NOE>assign (resid 71 and name HN ) (resid 71 and name HG2# ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 3 atoms have been selected out of 4749 NOE>assign (resid 71 and name HG2# ) (resid 72 and name HN ) 0.000 0.000 5.290 SELRPN: 3 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 74 and name HN ) (resid 96 and name HD1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 3 atoms have been selected out of 4749 NOE>assign (resid 76 and name HN ) (resid 76 and name HD2# ) 0.000 0.000 5.010 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 3 atoms have been selected out of 4749 NOE>assign (resid 81 and name HN ) (resid 96 and name HG2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 3 atoms have been selected out of 4749 NOE>assign (resid 82 and name HN ) (resid 82 and name HD1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 3 atoms have been selected out of 4749 NOE>assign (resid 82 and name HN ) (resid 82 and name HD2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 3 atoms have been selected out of 4749 NOE>assign (resid 85 and name HG2# ) (resid 86 and name HN ) 0.000 0.000 4.230 SELRPN: 3 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 96 and name HG2# ) (resid 97 and name HN ) 0.000 0.000 6.250 SELRPN: 3 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 22 and name HN ) (resid 64 and name HG2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 3 atoms have been selected out of 4749 NOE>assign (resid 50 and name HD1 ) (resid 69 and name HB1 ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 50 and name HD1 ) (resid 69 and name HB2 ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 50 and name HA ) (resid 50 and name HD1 ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 50 and name HD1 ) (resid 70 and name HD# ) 0.000 0.000 7.060 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 2 atoms have been selected out of 4749 NOE>assign (resid 50 and name HD1 ) (resid 69 and name HA ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 50 and name HE3 ) (resid 70 and name HE# ) 0.000 0.000 6.780 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 2 atoms have been selected out of 4749 NOE>assign (resid 50 and name HE3 ) (resid 70 and name HD# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 2 atoms have been selected out of 4749 NOE>assign (resid 42 and name HB2 ) (resid 50 and name HE3 ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 42 and name HB1 ) (resid 50 and name HE3 ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 50 and name HN ) (resid 50 and name HE3 ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 67 and name HB1 ) (resid 67 and name HD1 ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 67 and name HB2 ) (resid 67 and name HD1 ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 20 and name HA ) (resid 67 and name HD1 ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 67 and name HH2 ) (resid 70 and name HD# ) 0.000 0.000 7.030 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 2 atoms have been selected out of 4749 NOE>assign (resid 67 and name HD1 ) (resid 68 and name HN ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 43 and name HG ) (resid 93 and name HD# ) 0.000 0.000 6.650 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 2 atoms have been selected out of 4749 NOE>assign (resid 85 and name HB ) (resid 93 and name HD# ) 0.000 0.000 6.930 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 2 atoms have been selected out of 4749 NOE>assign (resid 43 and name HG ) (resid 93 and name HE# ) 0.000 0.000 6.490 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 2 atoms have been selected out of 4749 NOE>assign (resid 44 and name HN ) (resid 93 and name HD# ) 0.000 0.000 7.170 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 2 atoms have been selected out of 4749 NOE>assign (resid 93 and name HD# ) (resid 94 and name HN ) 0.000 0.000 7.330 SELRPN: 2 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 80 and name HA ) (resid 97 and name HD# ) 0.000 0.000 7.080 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 2 atoms have been selected out of 4749 NOE>assign (resid 97 and name HD# ) (resid 98 and name HN ) 0.000 0.000 6.900 SELRPN: 2 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 83 and name HN ) (resid 97 and name HE# ) 0.000 0.000 6.670 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 2 atoms have been selected out of 4749 NOE>assign (resid 83 and name HA ) (resid 97 and name HE# ) 0.000 0.000 6.520 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 2 atoms have been selected out of 4749 NOE>assign (resid 83 and name HB2 ) (resid 97 and name HE# ) 0.000 0.000 5.710 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 2 atoms have been selected out of 4749 NOE>assign (resid 83 and name HB1 ) (resid 97 and name HE# ) 0.000 0.000 5.710 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 2 atoms have been selected out of 4749 NOE>assign (resid 84 and name HD# ) (resid 92 and name HD# ) 0.000 0.000 8.780 SELRPN: 2 atoms have been selected out of 4749 SELRPN: 2 atoms have been selected out of 4749 NOE>assign (resid 42 and name HA ) (resid 92 and name HD# ) 0.000 0.000 6.350 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 2 atoms have been selected out of 4749 NOE>assign (resid 42 and name HB2 ) (resid 92 and name HD# ) 0.000 0.000 7.000 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 2 atoms have been selected out of 4749 NOE>assign (resid 42 and name HB1 ) (resid 92 and name HD# ) 0.000 0.000 7.000 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 2 atoms have been selected out of 4749 NOE>assign (resid 92 and name HD# ) (resid 93 and name HN ) 0.000 0.000 6.070 SELRPN: 2 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 45 and name HE# ) (resid 95 and name HG12 ) 0.000 0.000 7.630 SELRPN: 2 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 81 and name HA ) (resid 97 and name HE# ) 0.000 0.000 5.900 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 2 atoms have been selected out of 4749 NOE>assign (resid 31 and name HA ) (resid 31 and name HE# ) 0.000 0.000 5.900 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 2 atoms have been selected out of 4749 NOE>assign (resid 28 and name HA ) (resid 31 and name HE# ) 0.000 0.000 5.830 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 2 atoms have been selected out of 4749 NOE>assign (resid 28 and name HN ) (resid 31 and name HD# ) 0.000 0.000 7.080 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 2 atoms have been selected out of 4749 NOE>assign (resid 9 and name HE# ) (resid 32 and name HD# ) 0.000 0.000 9.590 SELRPN: 2 atoms have been selected out of 4749 SELRPN: 2 atoms have been selected out of 4749 NOE>assign (resid 32 and name HD# ) (resid 33 and name HD2 ) 0.000 0.000 6.510 SELRPN: 2 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 29 and name HB# ) (resid 32 and name HD# ) 0.000 0.000 7.630 SELRPN: 2 atoms have been selected out of 4749 SELRPN: 2 atoms have been selected out of 4749 NOE>assign (resid 29 and name HA ) (resid 32 and name HE# ) 0.000 0.000 5.730 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 2 atoms have been selected out of 4749 NOE>assign (resid 18 and name HB2 ) (resid 67 and name HZ2 ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 67 and name HZ2 ) (resid 71 and name HB ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 18 and name HB1 ) (resid 67 and name HZ2 ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 9 and name HE# ) (resid 32 and name HE# ) 0.000 0.000 9.220 SELRPN: 2 atoms have been selected out of 4749 SELRPN: 2 atoms have been selected out of 4749 NOE>assign (resid 28 and name HD# ) (resid 31 and name HD# ) 0.000 0.000 8.680 SELRPN: 2 atoms have been selected out of 4749 SELRPN: 2 atoms have been selected out of 4749 NOE>assign (resid 84 and name HD# ) (resid 92 and name HN ) 0.000 0.000 6.910 SELRPN: 2 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 9 and name HD# ) (resid 10 and name HN ) 0.000 0.000 7.190 SELRPN: 2 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 52 and name HG1# ) (resid 67 and name HE3 ) 0.000 0.000 5.100 SELRPN: 3 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 22 and name HD1# ) (resid 67 and name HZ3 ) 0.000 0.000 5.160 SELRPN: 3 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 67 and name HZ3 ) (resid 82 and name HD2# ) 0.000 0.000 5.780 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 3 atoms have been selected out of 4749 NOE>assign (resid 85 and name HG2# ) (resid 93 and name HE# ) 0.000 0.000 7.050 SELRPN: 3 atoms have been selected out of 4749 SELRPN: 2 atoms have been selected out of 4749 NOE>assign (resid 40 and name HG1# ) (resid 92 and name HD# ) 0.000 0.000 7.040 SELRPN: 3 atoms have been selected out of 4749 SELRPN: 2 atoms have been selected out of 4749 NOE>assign (resid 40 and name HG2# ) (resid 92 and name HD# ) 0.000 0.000 7.040 SELRPN: 3 atoms have been selected out of 4749 SELRPN: 2 atoms have been selected out of 4749 NOE>assign (resid 42 and name HD1# ) (resid 92 and name HD# ) 0.000 0.000 7.440 SELRPN: 3 atoms have been selected out of 4749 SELRPN: 2 atoms have been selected out of 4749 NOE>assign (resid 45 and name HE# ) (resid 95 and name HD1# ) 0.000 0.000 6.950 SELRPN: 2 atoms have been selected out of 4749 SELRPN: 3 atoms have been selected out of 4749 NOE>assign (resid 45 and name HD# ) (resid 95 and name HG2# ) 0.000 0.000 7.520 SELRPN: 2 atoms have been selected out of 4749 SELRPN: 3 atoms have been selected out of 4749 NOE>assign (resid 32 and name HD# ) (resid 61 and name HG1# ) 0.000 0.000 8.060 SELRPN: 2 atoms have been selected out of 4749 SELRPN: 3 atoms have been selected out of 4749 NOE>assign (resid 32 and name HD# ) (resid 54 and name HE# ) 0.000 0.000 7.190 SELRPN: 2 atoms have been selected out of 4749 SELRPN: 3 atoms have been selected out of 4749 NOE>assign (resid 24 and name HG2# ) (resid 32 and name HE# ) 0.000 0.000 6.670 SELRPN: 3 atoms have been selected out of 4749 SELRPN: 2 atoms have been selected out of 4749 NOE>assign (resid 32 and name HE# ) (resid 61 and name HG1# ) 0.000 0.000 7.070 SELRPN: 2 atoms have been selected out of 4749 SELRPN: 3 atoms have been selected out of 4749 NOE>assign (resid 24 and name HG2# ) (resid 28 and name HD# ) 0.000 0.000 6.480 SELRPN: 3 atoms have been selected out of 4749 SELRPN: 2 atoms have been selected out of 4749 NOE>assign (resid 22 and name HD1# ) (resid 84 and name HE# ) 0.000 0.000 8.620 SELRPN: 3 atoms have been selected out of 4749 SELRPN: 2 atoms have been selected out of 4749 NOE>assign (resid 42 and name HD1# ) (resid 84 and name HE# ) 0.000 0.000 7.500 SELRPN: 3 atoms have been selected out of 4749 SELRPN: 2 atoms have been selected out of 4749 NOE>assign (resid 1 and name HB# ) (resid 1 and name HG# ) 0.000 0.000 2.470 SELRPN: 2 atoms have been selected out of 4749 SELRPN: 2 atoms have been selected out of 4749 NOE>assign (resid 7 and name HG# ) (resid 8 and name HN ) 0.000 0.000 4.860 SELRPN: 6 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 7 and name HG# ) (resid 31 and name HB# ) 0.000 0.000 8.970 SELRPN: 6 atoms have been selected out of 4749 SELRPN: 2 atoms have been selected out of 4749 NOE>assign (resid 7 and name HG# ) (resid 31 and name HD# ) 0.000 0.000 7.320 SELRPN: 6 atoms have been selected out of 4749 SELRPN: 2 atoms have been selected out of 4749 NOE>assign (resid 7 and name HG# ) (resid 31 and name HE# ) 0.000 0.000 7.770 SELRPN: 6 atoms have been selected out of 4749 SELRPN: 2 atoms have been selected out of 4749 NOE>assign (resid 7 and name HG# ) (resid 86 and name HN ) 0.000 0.000 8.090 SELRPN: 6 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 7 and name HG# ) (resid 86 and name HB# ) 0.000 0.000 5.770 SELRPN: 6 atoms have been selected out of 4749 SELRPN: 2 atoms have been selected out of 4749 NOE>assign (resid 7 and name HG1# ) (resid 86 and name HB2 ) 0.000 0.000 7.070 SELRPN: 3 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 7 and name HG2# ) (resid 86 and name HB2 ) 0.000 0.000 7.070 SELRPN: 3 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 7 and name HG# ) (resid 87 and name HN ) 0.000 0.000 8.090 SELRPN: 6 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 7 and name HG# ) (resid 88 and name HA ) 0.000 0.000 6.880 SELRPN: 6 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 7 and name HG# ) (resid 88 and name HG# ) 0.000 0.000 6.150 SELRPN: 6 atoms have been selected out of 4749 SELRPN: 2 atoms have been selected out of 4749 NOE>assign (resid 7 and name HG1# ) (resid 88 and name HG2 ) 0.000 0.000 7.840 SELRPN: 3 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 7 and name HG# ) (resid 88 and name HD# ) 0.000 0.000 5.710 SELRPN: 6 atoms have been selected out of 4749 SELRPN: 2 atoms have been selected out of 4749 NOE>assign (resid 7 and name HG# ) (resid 89 and name HN ) 0.000 0.000 8.090 SELRPN: 6 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 8 and name HN ) (resid 8 and name HE2# ) 0.000 0.000 6.370 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 2 atoms have been selected out of 4749 NOE>assign (resid 8 and name HB# ) (resid 85 and name HA ) 0.000 0.000 5.730 SELRPN: 2 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 8 and name HB# ) (resid 85 and name HG2# ) 0.000 0.000 5.160 SELRPN: 2 atoms have been selected out of 4749 SELRPN: 3 atoms have been selected out of 4749 NOE>assign (resid 8 and name HE2# ) (resid 85 and name HG1# ) 0.000 0.000 7.240 SELRPN: 2 atoms have been selected out of 4749 SELRPN: 2 atoms have been selected out of 4749 NOE>assign (resid 9 and name HN ) (resid 83 and name HE2# ) 0.000 0.000 6.370 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 2 atoms have been selected out of 4749 NOE>assign (resid 9 and name HN ) (resid 84 and name HB# ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 2 atoms have been selected out of 4749 NOE>assign (resid 9 and name HD# ) (resid 25 and name HD# ) 0.000 0.000 7.030 SELRPN: 2 atoms have been selected out of 4749 SELRPN: 2 atoms have been selected out of 4749 NOE>assign (resid 9 and name HE# ) (resid 25 and name HD# ) 0.000 0.000 7.630 SELRPN: 2 atoms have been selected out of 4749 SELRPN: 2 atoms have been selected out of 4749 NOE>assign (resid 10 and name HN ) (resid 10 and name HG# ) 0.000 0.000 4.840 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 2 atoms have been selected out of 4749 NOE>assign (resid 10 and name HG# ) (resid 11 and name HN ) 0.000 0.000 5.540 SELRPN: 2 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 10 and name HG# ) (resid 83 and name HA ) 0.000 0.000 5.170 SELRPN: 2 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 10 and name HG# ) (resid 97 and name HE# ) 0.000 0.000 8.300 SELRPN: 2 atoms have been selected out of 4749 SELRPN: 2 atoms have been selected out of 4749 NOE>assign (resid 11 and name HN ) (resid 11 and name HB# ) 0.000 0.000 3.650 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 2 atoms have been selected out of 4749 NOE>assign (resid 11 and name HN ) (resid 22 and name HD# ) 0.000 0.000 8.100 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 6 atoms have been selected out of 4749 NOE>assign (resid 11 and name HN ) (resid 82 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 2 atoms have been selected out of 4749 NOE>assign (resid 11 and name HN ) (resid 82 and name HD# ) 0.000 0.000 7.850 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 6 atoms have been selected out of 4749 NOE>assign (resid 11 and name HB# ) (resid 11 and name HE# ) 0.000 0.000 5.740 SELRPN: 2 atoms have been selected out of 4749 SELRPN: 2 atoms have been selected out of 4749 NOE>assign (resid 11 and name HB# ) (resid 12 and name HD# ) 0.000 0.000 6.220 SELRPN: 2 atoms have been selected out of 4749 SELRPN: 2 atoms have been selected out of 4749 NOE>assign (resid 11 and name HB# ) (resid 82 and name HD# ) 0.000 0.000 8.300 SELRPN: 2 atoms have been selected out of 4749 SELRPN: 6 atoms have been selected out of 4749 NOE>assign (resid 11 and name HD# ) (resid 22 and name HD# ) 0.000 0.000 5.630 SELRPN: 2 atoms have been selected out of 4749 SELRPN: 6 atoms have been selected out of 4749 NOE>assign (resid 11 and name HE# ) (resid 22 and name HD# ) 0.000 0.000 6.360 SELRPN: 2 atoms have been selected out of 4749 SELRPN: 6 atoms have been selected out of 4749 NOE>assign (resid 13 and name HN ) (resid 81 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 2 atoms have been selected out of 4749 NOE>assign (resid 13 and name HA ) (resid 82 and name HD# ) 0.000 0.000 7.260 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 6 atoms have been selected out of 4749 NOE>assign (resid 13 and name HB# ) (resid 82 and name HG ) 0.000 0.000 6.190 SELRPN: 2 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 13 and name HB# ) (resid 82 and name HD# ) 0.000 0.000 7.350 SELRPN: 2 atoms have been selected out of 4749 SELRPN: 6 atoms have been selected out of 4749 NOE>assign (resid 13 and name HB2 ) (resid 82 and name HD2# ) 0.000 0.000 9.670 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 3 atoms have been selected out of 4749 NOE>assign (resid 13 and name HB1 ) (resid 82 and name HD2# ) 0.000 0.000 9.670 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 3 atoms have been selected out of 4749 NOE>assign (resid 13 and name HD# ) (resid 71 and name HG# ) 0.000 0.000 7.310 SELRPN: 2 atoms have been selected out of 4749 SELRPN: 6 atoms have been selected out of 4749 NOE>assign (resid 13 and name HE# ) (resid 71 and name HG# ) 0.000 0.000 7.340 SELRPN: 2 atoms have been selected out of 4749 SELRPN: 6 atoms have been selected out of 4749 NOE>assign (resid 14 and name HN ) (resid 14 and name HG1# ) 0.000 0.000 4.700 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 2 atoms have been selected out of 4749 NOE>assign (resid 14 and name HN ) (resid 17 and name HB# ) 0.000 0.000 5.480 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 2 atoms have been selected out of 4749 NOE>assign (resid 14 and name HN ) (resid 18 and name HB# ) 0.000 0.000 4.400 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 2 atoms have been selected out of 4749 NOE>assign (resid 14 and name HN ) (resid 23 and name HB# ) 0.000 0.000 6.220 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 2 atoms have been selected out of 4749 NOE>assign (resid 14 and name HN ) (resid 23 and name HG# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 2 atoms have been selected out of 4749 NOE>assign (resid 14 and name HG2# ) (resid 17 and name HG# ) 0.000 0.000 5.550 SELRPN: 3 atoms have been selected out of 4749 SELRPN: 2 atoms have been selected out of 4749 NOE>assign (resid 14 and name HG1# ) (resid 15 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 15 and name HN ) (resid 18 and name HB# ) 0.000 0.000 5.360 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 2 atoms have been selected out of 4749 NOE>assign (resid 16 and name HB# ) (resid 18 and name HN ) 0.000 0.000 5.670 SELRPN: 2 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 17 and name HN ) (resid 17 and name HB# ) 0.000 0.000 3.720 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 2 atoms have been selected out of 4749 NOE>assign (resid 17 and name HN ) (resid 17 and name HG# ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 2 atoms have been selected out of 4749 NOE>assign (resid 17 and name HG# ) (resid 20 and name HN ) 0.000 0.000 5.640 SELRPN: 2 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 18 and name HB# ) (resid 67 and name HE1 ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 18 and name HB# ) (resid 67 and name HZ2 ) 0.000 0.000 4.180 SELRPN: 2 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 19 and name HN ) (resid 71 and name HG# ) 0.000 0.000 8.090 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 6 atoms have been selected out of 4749 NOE>assign (resid 19 and name HA ) (resid 71 and name HG# ) 0.000 0.000 7.130 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 6 atoms have been selected out of 4749 NOE>assign (resid 20 and name HB# ) (resid 21 and name HN ) 0.000 0.000 3.880 SELRPN: 2 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 21 and name HB# ) (resid 22 and name HN ) 0.000 0.000 3.530 SELRPN: 2 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 21 and name HB# ) (resid 64 and name HA ) 0.000 0.000 4.490 SELRPN: 2 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 21 and name HB# ) (resid 64 and name HG2# ) 0.000 0.000 6.110 SELRPN: 2 atoms have been selected out of 4749 SELRPN: 3 atoms have been selected out of 4749 NOE>assign (resid 21 and name HB# ) (resid 67 and name HD1 ) 0.000 0.000 5.050 SELRPN: 2 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 22 and name HN ) (resid 22 and name HD# ) 0.000 0.000 6.150 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 6 atoms have been selected out of 4749 NOE>assign (resid 22 and name HN ) (resid 63 and name HD# ) 0.000 0.000 7.910 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 6 atoms have been selected out of 4749 NOE>assign (resid 22 and name HN ) (resid 67 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 2 atoms have been selected out of 4749 NOE>assign (resid 22 and name HA ) (resid 22 and name HD# ) 0.000 0.000 4.180 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 6 atoms have been selected out of 4749 NOE>assign (resid 22 and name HB# ) (resid 23 and name HN ) 0.000 0.000 5.300 SELRPN: 2 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 22 and name HB# ) (resid 63 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 22 and name HB# ) (resid 63 and name HB# ) 0.000 0.000 5.130 SELRPN: 2 atoms have been selected out of 4749 SELRPN: 2 atoms have been selected out of 4749 NOE>assign (resid 22 and name HB# ) (resid 63 and name HD# ) 0.000 0.000 8.260 SELRPN: 2 atoms have been selected out of 4749 SELRPN: 6 atoms have been selected out of 4749 NOE>assign (resid 22 and name HB# ) (resid 67 and name HE1 ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 22 and name HD# ) (resid 23 and name HN ) 0.000 0.000 5.510 SELRPN: 6 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 22 and name HD# ) (resid 67 and name HE1 ) 0.000 0.000 8.100 SELRPN: 6 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 22 and name HD# ) (resid 67 and name HZ3 ) 0.000 0.000 4.820 SELRPN: 6 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 22 and name HD# ) (resid 67 and name HZ2 ) 0.000 0.000 4.620 SELRPN: 6 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 22 and name HD# ) (resid 67 and name HH2 ) 0.000 0.000 6.330 SELRPN: 6 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 22 and name HD# ) (resid 82 and name HB# ) 0.000 0.000 7.790 SELRPN: 6 atoms have been selected out of 4749 SELRPN: 2 atoms have been selected out of 4749 NOE>assign (resid 22 and name HD2# ) (resid 82 and name HB2 ) 0.000 0.000 9.670 SELRPN: 3 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 22 and name HD2# ) (resid 82 and name HB1 ) 0.000 0.000 9.670 SELRPN: 3 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 22 and name HD# ) (resid 82 and name HG ) 0.000 0.000 7.170 SELRPN: 6 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 22 and name HD# ) (resid 82 and name HD# ) 0.000 0.000 7.210 SELRPN: 6 atoms have been selected out of 4749 SELRPN: 6 atoms have been selected out of 4749 NOE>assign (resid 22 and name HD1# ) (resid 82 and name HD2# ) 0.000 0.000 9.210 SELRPN: 3 atoms have been selected out of 4749 SELRPN: 3 atoms have been selected out of 4749 NOE>assign (resid 22 and name HD2# ) (resid 82 and name HD2# ) 0.000 0.000 9.210 SELRPN: 3 atoms have been selected out of 4749 SELRPN: 3 atoms have been selected out of 4749 NOE>assign (resid 22 and name HD# ) (resid 84 and name HE# ) 0.000 0.000 7.410 SELRPN: 6 atoms have been selected out of 4749 SELRPN: 2 atoms have been selected out of 4749 NOE>assign (resid 23 and name HN ) (resid 82 and name HD# ) 0.000 0.000 8.100 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 6 atoms have been selected out of 4749 NOE>assign (resid 24 and name HG2# ) (resid 25 and name HD# ) 0.000 0.000 4.160 SELRPN: 3 atoms have been selected out of 4749 SELRPN: 2 atoms have been selected out of 4749 NOE>assign (resid 24 and name HG2# ) (resid 28 and name HB# ) 0.000 0.000 5.130 SELRPN: 3 atoms have been selected out of 4749 SELRPN: 2 atoms have been selected out of 4749 NOE>assign (resid 24 and name HG1# ) (resid 25 and name HD# ) 0.000 0.000 4.650 SELRPN: 2 atoms have been selected out of 4749 SELRPN: 2 atoms have been selected out of 4749 NOE>assign (resid 24 and name HG12 ) (resid 25 and name HD2 ) 0.000 0.000 5.670 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 24 and name HG11 ) (resid 25 and name HD2 ) 0.000 0.000 5.670 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 24 and name HG1# ) (resid 32 and name HE# ) 0.000 0.000 8.500 SELRPN: 2 atoms have been selected out of 4749 SELRPN: 2 atoms have been selected out of 4749 NOE>assign (resid 24 and name HG1# ) (resid 61 and name HG# ) 0.000 0.000 6.770 SELRPN: 2 atoms have been selected out of 4749 SELRPN: 6 atoms have been selected out of 4749 NOE>assign (resid 24 and name HD1# ) (resid 25 and name HD# ) 0.000 0.000 5.970 SELRPN: 3 atoms have been selected out of 4749 SELRPN: 2 atoms have been selected out of 4749 NOE>assign (resid 24 and name HD1# ) (resid 61 and name HG# ) 0.000 0.000 6.550 SELRPN: 3 atoms have been selected out of 4749 SELRPN: 6 atoms have been selected out of 4749 NOE>assign (resid 25 and name HB# ) (resid 26 and name HN ) 0.000 0.000 4.200 SELRPN: 2 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 25 and name HB# ) (resid 27 and name HN ) 0.000 0.000 5.760 SELRPN: 2 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 25 and name HB# ) (resid 28 and name HN ) 0.000 0.000 4.320 SELRPN: 2 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 25 and name HB# ) (resid 28 and name HB# ) 0.000 0.000 6.910 SELRPN: 2 atoms have been selected out of 4749 SELRPN: 2 atoms have been selected out of 4749 NOE>assign (resid 25 and name HB# ) (resid 28 and name HD# ) 0.000 0.000 8.190 SELRPN: 2 atoms have been selected out of 4749 SELRPN: 2 atoms have been selected out of 4749 NOE>assign (resid 25 and name HB# ) (resid 29 and name HN ) 0.000 0.000 5.360 SELRPN: 2 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 25 and name HG# ) (resid 28 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 25 and name HD# ) (resid 26 and name HN ) 0.000 0.000 5.430 SELRPN: 2 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 25 and name HD# ) (resid 28 and name HD# ) 0.000 0.000 7.080 SELRPN: 2 atoms have been selected out of 4749 SELRPN: 2 atoms have been selected out of 4749 NOE>assign (resid 25 and name HD# ) (resid 32 and name HE# ) 0.000 0.000 6.920 SELRPN: 2 atoms have been selected out of 4749 SELRPN: 2 atoms have been selected out of 4749 NOE>assign (resid 26 and name HN ) (resid 26 and name HD# ) 0.000 0.000 6.550 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 6 atoms have been selected out of 4749 NOE>assign (resid 26 and name HA ) (resid 29 and name HD2# ) 0.000 0.000 6.370 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 2 atoms have been selected out of 4749 NOE>assign (resid 26 and name HG ) (resid 60 and name HE# ) 0.000 0.000 6.190 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 2 atoms have been selected out of 4749 NOE>assign (resid 26 and name HD# ) (resid 27 and name HN ) 0.000 0.000 7.570 SELRPN: 6 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 26 and name HD# ) (resid 28 and name HN ) 0.000 0.000 8.100 SELRPN: 6 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 26 and name HD# ) (resid 29 and name HN ) 0.000 0.000 8.100 SELRPN: 6 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 26 and name HD# ) (resid 29 and name HD2# ) 0.000 0.000 6.200 SELRPN: 6 atoms have been selected out of 4749 SELRPN: 2 atoms have been selected out of 4749 NOE>assign (resid 26 and name HD2# ) (resid 29 and name HD21 ) 0.000 0.000 8.260 SELRPN: 3 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 26 and name HD# ) (resid 59 and name HB# ) 0.000 0.000 5.020 SELRPN: 6 atoms have been selected out of 4749 SELRPN: 2 atoms have been selected out of 4749 NOE>assign (resid 26 and name HD1# ) (resid 59 and name HB1 ) 0.000 0.000 6.480 SELRPN: 3 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 26 and name HD# ) (resid 59 and name HG# ) 0.000 0.000 7.330 SELRPN: 6 atoms have been selected out of 4749 SELRPN: 2 atoms have been selected out of 4749 NOE>assign (resid 26 and name HD# ) (resid 60 and name HN ) 0.000 0.000 5.860 SELRPN: 6 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 26 and name HD# ) (resid 60 and name HA ) 0.000 0.000 6.730 SELRPN: 6 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 26 and name HD# ) (resid 60 and name HE# ) 0.000 0.000 7.180 SELRPN: 6 atoms have been selected out of 4749 SELRPN: 2 atoms have been selected out of 4749 NOE>assign (resid 27 and name HA# ) (resid 29 and name HN ) 0.000 0.000 5.480 SELRPN: 2 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 29 and name HB# ) (resid 61 and name HG# ) 0.000 0.000 8.780 SELRPN: 2 atoms have been selected out of 4749 SELRPN: 6 atoms have been selected out of 4749 NOE>assign (resid 29 and name HD2# ) (resid 61 and name HG# ) 0.000 0.000 6.970 SELRPN: 2 atoms have been selected out of 4749 SELRPN: 6 atoms have been selected out of 4749 NOE>assign (resid 29 and name HD21 ) (resid 61 and name HG1# ) 0.000 0.000 8.870 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 3 atoms have been selected out of 4749 NOE>assign (resid 29 and name HD22 ) (resid 61 and name HG1# ) 0.000 0.000 8.870 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 3 atoms have been selected out of 4749 NOE>assign (resid 31 and name HD# ) (resid 88 and name HD# ) 0.000 0.000 8.520 SELRPN: 2 atoms have been selected out of 4749 SELRPN: 2 atoms have been selected out of 4749 NOE>assign (resid 31 and name HE# ) (resid 88 and name HD# ) 0.000 0.000 6.960 SELRPN: 2 atoms have been selected out of 4749 SELRPN: 2 atoms have been selected out of 4749 NOE>assign (resid 32 and name HN ) (resid 33 and name HD# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 2 atoms have been selected out of 4749 NOE>assign (resid 32 and name HD# ) (resid 33 and name HD# ) 0.000 0.000 6.390 SELRPN: 2 atoms have been selected out of 4749 SELRPN: 2 atoms have been selected out of 4749 NOE>assign (resid 32 and name HD# ) (resid 37 and name HD# ) 0.000 0.000 7.760 SELRPN: 2 atoms have been selected out of 4749 SELRPN: 2 atoms have been selected out of 4749 NOE>assign (resid 32 and name HD# ) (resid 61 and name HG# ) 0.000 0.000 7.570 SELRPN: 2 atoms have been selected out of 4749 SELRPN: 6 atoms have been selected out of 4749 NOE>assign (resid 32 and name HE# ) (resid 33 and name HD# ) 0.000 0.000 7.600 SELRPN: 2 atoms have been selected out of 4749 SELRPN: 2 atoms have been selected out of 4749 NOE>assign (resid 32 and name HE# ) (resid 61 and name HG# ) 0.000 0.000 6.520 SELRPN: 2 atoms have been selected out of 4749 SELRPN: 6 atoms have been selected out of 4749 NOE>assign (resid 33 and name HG# ) (resid 56 and name HE# ) 0.000 0.000 7.250 SELRPN: 2 atoms have been selected out of 4749 SELRPN: 2 atoms have been selected out of 4749 NOE>assign (resid 33 and name HD# ) (resid 56 and name HE# ) 0.000 0.000 5.160 SELRPN: 2 atoms have been selected out of 4749 SELRPN: 2 atoms have been selected out of 4749 NOE>assign (resid 33 and name HD1 ) (resid 56 and name HE1 ) 0.000 0.000 6.600 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 34 and name HN ) (resid 35 and name HD# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 2 atoms have been selected out of 4749 NOE>assign (resid 35 and name HB# ) (resid 36 and name HN ) 0.000 0.000 3.440 SELRPN: 2 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 36 and name HA ) (resid 37 and name HD# ) 0.000 0.000 3.750 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 2 atoms have been selected out of 4749 NOE>assign (resid 36 and name HB# ) (resid 37 and name HD# ) 0.000 0.000 4.820 SELRPN: 2 atoms have been selected out of 4749 SELRPN: 2 atoms have been selected out of 4749 NOE>assign (resid 36 and name HB# ) (resid 56 and name HB# ) 0.000 0.000 7.220 SELRPN: 2 atoms have been selected out of 4749 SELRPN: 2 atoms have been selected out of 4749 NOE>assign (resid 36 and name HD# ) (resid 56 and name HG# ) 0.000 0.000 7.350 SELRPN: 2 atoms have been selected out of 4749 SELRPN: 2 atoms have been selected out of 4749 NOE>assign (resid 36 and name HD# ) (resid 56 and name HE# ) 0.000 0.000 8.500 SELRPN: 2 atoms have been selected out of 4749 SELRPN: 2 atoms have been selected out of 4749 NOE>assign (resid 37 and name HB# ) (resid 38 and name HN ) 0.000 0.000 3.690 SELRPN: 2 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 37 and name HB# ) (resid 39 and name HN ) 0.000 0.000 5.110 SELRPN: 2 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 37 and name HB# ) (resid 40 and name HG# ) 0.000 0.000 6.820 SELRPN: 2 atoms have been selected out of 4749 SELRPN: 6 atoms have been selected out of 4749 NOE>assign (resid 37 and name HB2 ) (resid 40 and name HG2# ) 0.000 0.000 8.560 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 3 atoms have been selected out of 4749 NOE>assign (resid 37 and name HB1 ) (resid 40 and name HG2# ) 0.000 0.000 8.560 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 3 atoms have been selected out of 4749 NOE>assign (resid 37 and name HB# ) (resid 54 and name HE# ) 0.000 0.000 5.230 SELRPN: 2 atoms have been selected out of 4749 SELRPN: 3 atoms have been selected out of 4749 NOE>assign (resid 37 and name HG# ) (resid 40 and name HG# ) 0.000 0.000 6.440 SELRPN: 2 atoms have been selected out of 4749 SELRPN: 6 atoms have been selected out of 4749 NOE>assign (resid 37 and name HG2 ) (resid 40 and name HG2# ) 0.000 0.000 8.410 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 3 atoms have been selected out of 4749 NOE>assign (resid 37 and name HG1 ) (resid 40 and name HG2# ) 0.000 0.000 8.410 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 3 atoms have been selected out of 4749 NOE>assign (resid 37 and name HG# ) (resid 54 and name HE# ) 0.000 0.000 4.350 SELRPN: 2 atoms have been selected out of 4749 SELRPN: 3 atoms have been selected out of 4749 NOE>assign (resid 37 and name HG# ) (resid 55 and name HA ) 0.000 0.000 5.230 SELRPN: 2 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 37 and name HD# ) (resid 54 and name HE# ) 0.000 0.000 4.760 SELRPN: 2 atoms have been selected out of 4749 SELRPN: 3 atoms have been selected out of 4749 NOE>assign (resid 38 and name HA ) (resid 38 and name HG1# ) 0.000 0.000 3.900 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 2 atoms have been selected out of 4749 NOE>assign (resid 39 and name HG2# ) (resid 53 and name HG# ) 0.000 0.000 5.110 SELRPN: 3 atoms have been selected out of 4749 SELRPN: 2 atoms have been selected out of 4749 NOE>assign (resid 40 and name HN ) (resid 52 and name HG# ) 0.000 0.000 7.410 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 6 atoms have been selected out of 4749 NOE>assign (resid 40 and name HG# ) (resid 41 and name HN ) 0.000 0.000 4.960 SELRPN: 6 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 40 and name HG# ) (resid 42 and name HN ) 0.000 0.000 8.090 SELRPN: 6 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 40 and name HG# ) (resid 52 and name HN ) 0.000 0.000 6.940 SELRPN: 6 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 40 and name HG# ) (resid 52 and name HB ) 0.000 0.000 5.950 SELRPN: 6 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 40 and name HG# ) (resid 54 and name HN ) 0.000 0.000 8.090 SELRPN: 6 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 40 and name HG# ) (resid 54 and name HB# ) 0.000 0.000 7.100 SELRPN: 6 atoms have been selected out of 4749 SELRPN: 2 atoms have been selected out of 4749 NOE>assign (resid 40 and name HG# ) (resid 90 and name HA ) 0.000 0.000 6.410 SELRPN: 6 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 40 and name HG# ) (resid 90 and name HB# ) 0.000 0.000 6.560 SELRPN: 6 atoms have been selected out of 4749 SELRPN: 2 atoms have been selected out of 4749 NOE>assign (resid 40 and name HG2# ) (resid 90 and name HB2 ) 0.000 0.000 8.660 SELRPN: 3 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 40 and name HG2# ) (resid 90 and name HB1 ) 0.000 0.000 8.660 SELRPN: 3 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 40 and name HG# ) (resid 90 and name HE ) 0.000 0.000 6.260 SELRPN: 6 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 40 and name HG# ) (resid 92 and name HD# ) 0.000 0.000 6.660 SELRPN: 6 atoms have been selected out of 4749 SELRPN: 2 atoms have been selected out of 4749 NOE>assign (resid 41 and name HN ) (resid 41 and name HB# ) 0.000 0.000 3.630 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 2 atoms have been selected out of 4749 NOE>assign (resid 41 and name HB# ) (resid 42 and name HN ) 0.000 0.000 4.000 SELRPN: 2 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 41 and name HB# ) (resid 91 and name HA ) 0.000 0.000 5.120 SELRPN: 2 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 41 and name HB# ) (resid 91 and name HG2# ) 0.000 0.000 5.640 SELRPN: 2 atoms have been selected out of 4749 SELRPN: 3 atoms have been selected out of 4749 NOE>assign (resid 42 and name HN ) (resid 42 and name HD# ) 0.000 0.000 7.230 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 6 atoms have been selected out of 4749 NOE>assign (resid 42 and name HA ) (resid 92 and name HB# ) 0.000 0.000 5.350 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 2 atoms have been selected out of 4749 NOE>assign (resid 42 and name HB# ) (resid 43 and name HN ) 0.000 0.000 4.150 SELRPN: 2 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 42 and name HB# ) (resid 49 and name HA ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 42 and name HB# ) (resid 50 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 42 and name HB# ) (resid 50 and name HE3 ) 0.000 0.000 3.850 SELRPN: 2 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 42 and name HB# ) (resid 92 and name HD# ) 0.000 0.000 6.310 SELRPN: 2 atoms have been selected out of 4749 SELRPN: 2 atoms have been selected out of 4749 NOE>assign (resid 42 and name HB# ) (resid 94 and name HG# ) 0.000 0.000 6.300 SELRPN: 2 atoms have been selected out of 4749 SELRPN: 6 atoms have been selected out of 4749 NOE>assign (resid 42 and name HB2 ) (resid 94 and name HG1# ) 0.000 0.000 8.220 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 3 atoms have been selected out of 4749 NOE>assign (resid 42 and name HB1 ) (resid 94 and name HG1# ) 0.000 0.000 8.220 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 3 atoms have been selected out of 4749 NOE>assign (resid 42 and name HG ) (resid 52 and name HG# ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 6 atoms have been selected out of 4749 NOE>assign (resid 42 and name HG ) (resid 94 and name HG# ) 0.000 0.000 7.410 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 6 atoms have been selected out of 4749 NOE>assign (resid 42 and name HD# ) (resid 43 and name HN ) 0.000 0.000 6.950 SELRPN: 6 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 42 and name HD# ) (resid 52 and name HB ) 0.000 0.000 7.070 SELRPN: 6 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 42 and name HD# ) (resid 52 and name HG# ) 0.000 0.000 6.700 SELRPN: 6 atoms have been selected out of 4749 SELRPN: 6 atoms have been selected out of 4749 NOE>assign (resid 42 and name HD2# ) (resid 52 and name HG1# ) 0.000 0.000 9.340 SELRPN: 3 atoms have been selected out of 4749 SELRPN: 3 atoms have been selected out of 4749 NOE>assign (resid 42 and name HD# ) (resid 67 and name HE3 ) 0.000 0.000 4.200 SELRPN: 6 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 42 and name HD# ) (resid 67 and name HZ3 ) 0.000 0.000 4.410 SELRPN: 6 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 42 and name HD# ) (resid 67 and name HH2 ) 0.000 0.000 6.240 SELRPN: 6 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 42 and name HD# ) (resid 84 and name HE# ) 0.000 0.000 6.950 SELRPN: 6 atoms have been selected out of 4749 SELRPN: 2 atoms have been selected out of 4749 NOE>assign (resid 42 and name HD# ) (resid 92 and name HN ) 0.000 0.000 6.450 SELRPN: 6 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 42 and name HD# ) (resid 92 and name HB# ) 0.000 0.000 5.770 SELRPN: 6 atoms have been selected out of 4749 SELRPN: 2 atoms have been selected out of 4749 NOE>assign (resid 42 and name HD1# ) (resid 92 and name HB1 ) 0.000 0.000 7.870 SELRPN: 3 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 42 and name HD# ) (resid 92 and name HD# ) 0.000 0.000 6.890 SELRPN: 6 atoms have been selected out of 4749 SELRPN: 2 atoms have been selected out of 4749 NOE>assign (resid 42 and name HD# ) (resid 93 and name HN ) 0.000 0.000 6.420 SELRPN: 6 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 42 and name HD# ) (resid 93 and name HD# ) 0.000 0.000 10.110 SELRPN: 6 atoms have been selected out of 4749 SELRPN: 2 atoms have been selected out of 4749 NOE>assign (resid 42 and name HD# ) (resid 94 and name HN ) 0.000 0.000 8.100 SELRPN: 6 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 42 and name HD# ) (resid 94 and name HG# ) 0.000 0.000 7.130 SELRPN: 6 atoms have been selected out of 4749 SELRPN: 6 atoms have been selected out of 4749 NOE>assign (resid 42 and name HD1# ) (resid 94 and name HG1# ) 0.000 0.000 8.970 SELRPN: 3 atoms have been selected out of 4749 SELRPN: 3 atoms have been selected out of 4749 NOE>assign (resid 42 and name HD2# ) (resid 94 and name HG1# ) 0.000 0.000 8.970 SELRPN: 3 atoms have been selected out of 4749 SELRPN: 3 atoms have been selected out of 4749 NOE>assign (resid 43 and name HN ) (resid 43 and name HB# ) 0.000 0.000 3.490 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 2 atoms have been selected out of 4749 NOE>assign (resid 43 and name HN ) (resid 43 and name HD# ) 0.000 0.000 5.030 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 6 atoms have been selected out of 4749 NOE>assign (resid 43 and name HN ) (resid 92 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 2 atoms have been selected out of 4749 NOE>assign (resid 43 and name HN ) (resid 94 and name HG# ) 0.000 0.000 6.790 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 6 atoms have been selected out of 4749 NOE>assign (resid 43 and name HA ) (resid 43 and name HD# ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 6 atoms have been selected out of 4749 NOE>assign (resid 43 and name HB# ) (resid 44 and name HN ) 0.000 0.000 3.830 SELRPN: 2 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 43 and name HB# ) (resid 93 and name HA ) 0.000 0.000 4.770 SELRPN: 2 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 43 and name HB# ) (resid 93 and name HD# ) 0.000 0.000 7.340 SELRPN: 2 atoms have been selected out of 4749 SELRPN: 2 atoms have been selected out of 4749 NOE>assign (resid 43 and name HB# ) (resid 94 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 43 and name HD# ) (resid 44 and name HN ) 0.000 0.000 4.790 SELRPN: 6 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 43 and name HD# ) (resid 49 and name HA ) 0.000 0.000 7.420 SELRPN: 6 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 43 and name HD# ) (resid 49 and name HB# ) 0.000 0.000 5.210 SELRPN: 6 atoms have been selected out of 4749 SELRPN: 2 atoms have been selected out of 4749 NOE>assign (resid 43 and name HD# ) (resid 50 and name HN ) 0.000 0.000 5.140 SELRPN: 6 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 43 and name HD# ) (resid 91 and name HG2# ) 0.000 0.000 7.050 SELRPN: 6 atoms have been selected out of 4749 SELRPN: 3 atoms have been selected out of 4749 NOE>assign (resid 43 and name HD# ) (resid 92 and name HN ) 0.000 0.000 6.700 SELRPN: 6 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 43 and name HD# ) (resid 93 and name HD# ) 0.000 0.000 8.290 SELRPN: 6 atoms have been selected out of 4749 SELRPN: 2 atoms have been selected out of 4749 NOE>assign (resid 43 and name HD# ) (resid 93 and name HE# ) 0.000 0.000 7.710 SELRPN: 6 atoms have been selected out of 4749 SELRPN: 2 atoms have been selected out of 4749 NOE>assign (resid 44 and name HB# ) (resid 45 and name HN ) 0.000 0.000 3.820 SELRPN: 2 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 45 and name HD# ) (resid 95 and name HG1# ) 0.000 0.000 7.530 SELRPN: 2 atoms have been selected out of 4749 SELRPN: 2 atoms have been selected out of 4749 NOE>assign (resid 45 and name HE# ) (resid 95 and name HG1# ) 0.000 0.000 6.980 SELRPN: 2 atoms have been selected out of 4749 SELRPN: 2 atoms have been selected out of 4749 NOE>assign (resid 46 and name HB# ) (resid 48 and name HN ) 0.000 0.000 4.770 SELRPN: 2 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 48 and name HN ) (resid 48 and name HB# ) 0.000 0.000 3.690 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 2 atoms have been selected out of 4749 NOE>assign (resid 48 and name HN ) (resid 48 and name HG# ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 2 atoms have been selected out of 4749 NOE>assign (resid 48 and name HN ) (resid 48 and name HD# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 2 atoms have been selected out of 4749 NOE>assign (resid 48 and name HA ) (resid 48 and name HD# ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 2 atoms have been selected out of 4749 NOE>assign (resid 48 and name HG# ) (resid 49 and name HN ) 0.000 0.000 5.160 SELRPN: 2 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 48 and name HD# ) (resid 49 and name HN ) 0.000 0.000 5.290 SELRPN: 2 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 50 and name HA ) (resid 69 and name HD2# ) 0.000 0.000 6.370 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 2 atoms have been selected out of 4749 NOE>assign (resid 50 and name HB# ) (resid 51 and name HN ) 0.000 0.000 4.330 SELRPN: 2 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 50 and name HD1 ) (resid 69 and name HB# ) 0.000 0.000 2.910 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 2 atoms have been selected out of 4749 NOE>assign (resid 50 and name HD1 ) (resid 69 and name HD2# ) 0.000 0.000 4.970 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 2 atoms have been selected out of 4749 NOE>assign (resid 50 and name HE1 ) (resid 69 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 2 atoms have been selected out of 4749 NOE>assign (resid 52 and name HA ) (resid 63 and name HD# ) 0.000 0.000 8.100 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 6 atoms have been selected out of 4749 NOE>assign (resid 52 and name HB ) (resid 63 and name HD# ) 0.000 0.000 5.570 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 6 atoms have been selected out of 4749 NOE>assign (resid 52 and name HG# ) (resid 53 and name HN ) 0.000 0.000 4.440 SELRPN: 6 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 52 and name HG# ) (resid 63 and name HA ) 0.000 0.000 6.660 SELRPN: 6 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 52 and name HG# ) (resid 63 and name HB# ) 0.000 0.000 8.660 SELRPN: 6 atoms have been selected out of 4749 SELRPN: 2 atoms have been selected out of 4749 NOE>assign (resid 52 and name HG# ) (resid 63 and name HG ) 0.000 0.000 5.510 SELRPN: 6 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 52 and name HG# ) (resid 63 and name HD# ) 0.000 0.000 6.580 SELRPN: 6 atoms have been selected out of 4749 SELRPN: 6 atoms have been selected out of 4749 NOE>assign (resid 52 and name HG2# ) (resid 63 and name HD2# ) 0.000 0.000 8.880 SELRPN: 3 atoms have been selected out of 4749 SELRPN: 3 atoms have been selected out of 4749 NOE>assign (resid 52 and name HG# ) (resid 66 and name HA# ) 0.000 0.000 7.230 SELRPN: 6 atoms have been selected out of 4749 SELRPN: 2 atoms have been selected out of 4749 NOE>assign (resid 52 and name HG1# ) (resid 66 and name HA2 ) 0.000 0.000 9.310 SELRPN: 3 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 52 and name HG1# ) (resid 66 and name HA1 ) 0.000 0.000 9.310 SELRPN: 3 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 52 and name HG# ) (resid 67 and name HN ) 0.000 0.000 4.880 SELRPN: 6 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 52 and name HG# ) (resid 67 and name HA ) 0.000 0.000 4.760 SELRPN: 6 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 52 and name HG# ) (resid 67 and name HB# ) 0.000 0.000 6.030 SELRPN: 6 atoms have been selected out of 4749 SELRPN: 2 atoms have been selected out of 4749 NOE>assign (resid 52 and name HG2# ) (resid 67 and name HB2 ) 0.000 0.000 8.120 SELRPN: 3 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 53 and name HN ) (resid 53 and name HB# ) 0.000 0.000 3.400 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 2 atoms have been selected out of 4749 NOE>assign (resid 53 and name HN ) (resid 53 and name HG# ) 0.000 0.000 5.110 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 2 atoms have been selected out of 4749 NOE>assign (resid 53 and name HB# ) (resid 65 and name HN ) 0.000 0.000 4.390 SELRPN: 2 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 53 and name HG# ) (resid 54 and name HN ) 0.000 0.000 5.360 SELRPN: 2 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 54 and name HN ) (resid 63 and name HD# ) 0.000 0.000 6.980 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 6 atoms have been selected out of 4749 NOE>assign (resid 54 and name HA ) (resid 63 and name HD# ) 0.000 0.000 6.390 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 6 atoms have been selected out of 4749 NOE>assign (resid 54 and name HG# ) (resid 55 and name HN ) 0.000 0.000 4.840 SELRPN: 2 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 54 and name HG# ) (resid 61 and name HG# ) 0.000 0.000 5.600 SELRPN: 2 atoms have been selected out of 4749 SELRPN: 6 atoms have been selected out of 4749 NOE>assign (resid 54 and name HG2 ) (resid 61 and name HG2# ) 0.000 0.000 7.560 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 3 atoms have been selected out of 4749 NOE>assign (resid 54 and name HG# ) (resid 63 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 54 and name HG# ) (resid 63 and name HD# ) 0.000 0.000 6.010 SELRPN: 2 atoms have been selected out of 4749 SELRPN: 6 atoms have been selected out of 4749 NOE>assign (resid 54 and name HG2 ) (resid 63 and name HD1# ) 0.000 0.000 8.280 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 3 atoms have been selected out of 4749 NOE>assign (resid 54 and name HG# ) (resid 64 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 54 and name HE# ) (resid 61 and name HG# ) 0.000 0.000 5.290 SELRPN: 3 atoms have been selected out of 4749 SELRPN: 6 atoms have been selected out of 4749 NOE>assign (resid 55 and name HN ) (resid 61 and name HG# ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 6 atoms have been selected out of 4749 NOE>assign (resid 55 and name HN ) (resid 63 and name HD# ) 0.000 0.000 7.910 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 6 atoms have been selected out of 4749 NOE>assign (resid 55 and name HA ) (resid 55 and name HD# ) 0.000 0.000 3.750 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 2 atoms have been selected out of 4749 NOE>assign (resid 55 and name HA ) (resid 61 and name HG# ) 0.000 0.000 7.060 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 6 atoms have been selected out of 4749 NOE>assign (resid 55 and name HB# ) (resid 56 and name HN ) 0.000 0.000 3.700 SELRPN: 2 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 55 and name HB# ) (resid 62 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 55 and name HB# ) (resid 64 and name HG2# ) 0.000 0.000 5.050 SELRPN: 2 atoms have been selected out of 4749 SELRPN: 3 atoms have been selected out of 4749 NOE>assign (resid 55 and name HD# ) (resid 64 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 55 and name HD# ) (resid 64 and name HG2# ) 0.000 0.000 5.270 SELRPN: 2 atoms have been selected out of 4749 SELRPN: 3 atoms have been selected out of 4749 NOE>assign (resid 56 and name HN ) (resid 56 and name HG# ) 0.000 0.000 4.710 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 2 atoms have been selected out of 4749 NOE>assign (resid 56 and name HN ) (resid 61 and name HG# ) 0.000 0.000 8.090 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 6 atoms have been selected out of 4749 NOE>assign (resid 56 and name HA ) (resid 61 and name HG# ) 0.000 0.000 5.050 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 6 atoms have been selected out of 4749 NOE>assign (resid 56 and name HB# ) (resid 56 and name HE# ) 0.000 0.000 6.100 SELRPN: 2 atoms have been selected out of 4749 SELRPN: 2 atoms have been selected out of 4749 NOE>assign (resid 56 and name HB# ) (resid 57 and name HN ) 0.000 0.000 3.630 SELRPN: 2 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 56 and name HB# ) (resid 61 and name HG# ) 0.000 0.000 7.630 SELRPN: 2 atoms have been selected out of 4749 SELRPN: 6 atoms have been selected out of 4749 NOE>assign (resid 56 and name HG# ) (resid 56 and name HE# ) 0.000 0.000 3.640 SELRPN: 2 atoms have been selected out of 4749 SELRPN: 2 atoms have been selected out of 4749 NOE>assign (resid 56 and name HG# ) (resid 57 and name HN ) 0.000 0.000 5.950 SELRPN: 2 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 56 and name HG# ) (resid 62 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 56 and name HD# ) (resid 61 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 56 and name HD# ) (resid 61 and name HG# ) 0.000 0.000 6.360 SELRPN: 2 atoms have been selected out of 4749 SELRPN: 6 atoms have been selected out of 4749 NOE>assign (resid 56 and name HD2 ) (resid 61 and name HG1# ) 0.000 0.000 8.070 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 3 atoms have been selected out of 4749 NOE>assign (resid 56 and name HD1 ) (resid 61 and name HG1# ) 0.000 0.000 8.070 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 3 atoms have been selected out of 4749 NOE>assign (resid 56 and name HE# ) (resid 61 and name HG# ) 0.000 0.000 6.290 SELRPN: 2 atoms have been selected out of 4749 SELRPN: 6 atoms have been selected out of 4749 NOE>assign (resid 56 and name HE2 ) (resid 61 and name HG1# ) 0.000 0.000 7.910 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 3 atoms have been selected out of 4749 NOE>assign (resid 56 and name HE1 ) (resid 61 and name HG1# ) 0.000 0.000 7.910 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 3 atoms have been selected out of 4749 NOE>assign (resid 59 and name HB# ) (resid 60 and name HN ) 0.000 0.000 4.280 SELRPN: 2 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 60 and name HB# ) (resid 61 and name HN ) 0.000 0.000 4.300 SELRPN: 2 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 61 and name HG# ) (resid 62 and name HN ) 0.000 0.000 4.400 SELRPN: 6 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 63 and name HN ) (resid 63 and name HD# ) 0.000 0.000 5.280 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 6 atoms have been selected out of 4749 NOE>assign (resid 63 and name HB# ) (resid 64 and name HN ) 0.000 0.000 4.980 SELRPN: 2 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 63 and name HD# ) (resid 64 and name HN ) 0.000 0.000 5.410 SELRPN: 6 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 63 and name HD# ) (resid 67 and name HE3 ) 0.000 0.000 6.800 SELRPN: 6 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 63 and name HD# ) (resid 67 and name HZ3 ) 0.000 0.000 7.510 SELRPN: 6 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 65 and name HN ) (resid 65 and name HG# ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 6 atoms have been selected out of 4749 NOE>assign (resid 65 and name HG# ) (resid 66 and name HN ) 0.000 0.000 5.140 SELRPN: 6 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 65 and name HG# ) (resid 68 and name HN ) 0.000 0.000 8.090 SELRPN: 6 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 66 and name HA# ) (resid 68 and name HN ) 0.000 0.000 3.600 SELRPN: 2 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 66 and name HA# ) (resid 69 and name HN ) 0.000 0.000 5.510 SELRPN: 2 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 67 and name HB# ) (resid 67 and name HD1 ) 0.000 0.000 3.420 SELRPN: 2 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 67 and name HB# ) (resid 67 and name HE3 ) 0.000 0.000 3.570 SELRPN: 2 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 67 and name HB# ) (resid 68 and name HN ) 0.000 0.000 4.090 SELRPN: 2 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 67 and name HD1 ) (resid 71 and name HG# ) 0.000 0.000 7.470 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 6 atoms have been selected out of 4749 NOE>assign (resid 67 and name HE3 ) (resid 82 and name HD# ) 0.000 0.000 6.920 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 6 atoms have been selected out of 4749 NOE>assign (resid 67 and name HE3 ) (resid 94 and name HG# ) 0.000 0.000 7.530 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 6 atoms have been selected out of 4749 NOE>assign (resid 67 and name HE1 ) (resid 71 and name HG# ) 0.000 0.000 5.490 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 6 atoms have been selected out of 4749 NOE>assign (resid 67 and name HZ3 ) (resid 82 and name HD# ) 0.000 0.000 5.310 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 6 atoms have been selected out of 4749 NOE>assign (resid 67 and name HZ2 ) (resid 71 and name HG# ) 0.000 0.000 5.700 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 6 atoms have been selected out of 4749 NOE>assign (resid 67 and name HZ2 ) (resid 82 and name HD# ) 0.000 0.000 4.620 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 6 atoms have been selected out of 4749 NOE>assign (resid 67 and name HH2 ) (resid 71 and name HG# ) 0.000 0.000 6.510 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 6 atoms have been selected out of 4749 NOE>assign (resid 67 and name HH2 ) (resid 82 and name HD# ) 0.000 0.000 4.180 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 6 atoms have been selected out of 4749 NOE>assign (resid 68 and name HN ) (resid 68 and name HG# ) 0.000 0.000 4.300 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 2 atoms have been selected out of 4749 NOE>assign (resid 68 and name HN ) (resid 71 and name HG# ) 0.000 0.000 8.090 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 6 atoms have been selected out of 4749 NOE>assign (resid 68 and name HA ) (resid 71 and name HG# ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 6 atoms have been selected out of 4749 NOE>assign (resid 68 and name HB# ) (resid 71 and name HG# ) 0.000 0.000 7.140 SELRPN: 2 atoms have been selected out of 4749 SELRPN: 6 atoms have been selected out of 4749 NOE>assign (resid 68 and name HB# ) (resid 72 and name HG# ) 0.000 0.000 7.040 SELRPN: 2 atoms have been selected out of 4749 SELRPN: 2 atoms have been selected out of 4749 NOE>assign (resid 68 and name HG# ) (resid 69 and name HN ) 0.000 0.000 4.990 SELRPN: 2 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 68 and name HG# ) (resid 72 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 68 and name HG# ) (resid 72 and name HG# ) 0.000 0.000 6.120 SELRPN: 2 atoms have been selected out of 4749 SELRPN: 2 atoms have been selected out of 4749 NOE>assign (resid 68 and name HG2 ) (resid 72 and name HG2 ) 0.000 0.000 7.090 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 68 and name HG1 ) (resid 72 and name HG2 ) 0.000 0.000 7.090 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 68 and name HG# ) (resid 72 and name HE# ) 0.000 0.000 7.260 SELRPN: 2 atoms have been selected out of 4749 SELRPN: 2 atoms have been selected out of 4749 NOE>assign (resid 69 and name HN ) (resid 69 and name HD2# ) 0.000 0.000 6.370 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 2 atoms have been selected out of 4749 NOE>assign (resid 69 and name HN ) (resid 72 and name HG# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 2 atoms have been selected out of 4749 NOE>assign (resid 69 and name HB# ) (resid 70 and name HN ) 0.000 0.000 3.840 SELRPN: 2 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 69 and name HD2# ) (resid 70 and name HN ) 0.000 0.000 6.370 SELRPN: 2 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 70 and name HN ) (resid 73 and name HB# ) 0.000 0.000 4.580 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 2 atoms have been selected out of 4749 NOE>assign (resid 70 and name HD# ) (resid 76 and name HD# ) 0.000 0.000 9.790 SELRPN: 2 atoms have been selected out of 4749 SELRPN: 6 atoms have been selected out of 4749 NOE>assign (resid 70 and name HE# ) (resid 76 and name HD# ) 0.000 0.000 9.040 SELRPN: 2 atoms have been selected out of 4749 SELRPN: 6 atoms have been selected out of 4749 NOE>assign (resid 71 and name HA ) (resid 76 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 2 atoms have been selected out of 4749 NOE>assign (resid 71 and name HA ) (resid 76 and name HD# ) 0.000 0.000 4.640 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 6 atoms have been selected out of 4749 NOE>assign (resid 71 and name HG# ) (resid 72 and name HN ) 0.000 0.000 4.720 SELRPN: 6 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 71 and name HG# ) (resid 73 and name HN ) 0.000 0.000 8.090 SELRPN: 6 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 71 and name HG# ) (resid 75 and name HN ) 0.000 0.000 8.090 SELRPN: 6 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 71 and name HG# ) (resid 76 and name HB# ) 0.000 0.000 7.200 SELRPN: 6 atoms have been selected out of 4749 SELRPN: 2 atoms have been selected out of 4749 NOE>assign (resid 71 and name HG# ) (resid 76 and name HD# ) 0.000 0.000 8.860 SELRPN: 6 atoms have been selected out of 4749 SELRPN: 6 atoms have been selected out of 4749 NOE>assign (resid 72 and name HN ) (resid 72 and name HG# ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 2 atoms have been selected out of 4749 NOE>assign (resid 72 and name HA ) (resid 72 and name HG# ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 2 atoms have been selected out of 4749 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 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 73 and name HN ) (resid 73 and name HB# ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 2 atoms have been selected out of 4749 NOE>assign (resid 74 and name HB# ) (resid 96 and name HD1# ) 0.000 0.000 4.610 SELRPN: 2 atoms have been selected out of 4749 SELRPN: 3 atoms have been selected out of 4749 NOE>assign (resid 76 and name HN ) (resid 76 and name HB# ) 0.000 0.000 3.720 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 2 atoms have been selected out of 4749 NOE>assign (resid 76 and name HN ) (resid 76 and name HD# ) 0.000 0.000 4.580 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 6 atoms have been selected out of 4749 NOE>assign (resid 76 and name HB# ) (resid 77 and name HN ) 0.000 0.000 4.190 SELRPN: 2 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 76 and name HD# ) (resid 77 and name HN ) 0.000 0.000 5.900 SELRPN: 6 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 76 and name HD# ) (resid 80 and name HG# ) 0.000 0.000 6.460 SELRPN: 6 atoms have been selected out of 4749 SELRPN: 2 atoms have been selected out of 4749 NOE>assign (resid 76 and name HD# ) (resid 81 and name HN ) 0.000 0.000 7.820 SELRPN: 6 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 76 and name HD# ) (resid 82 and name HG ) 0.000 0.000 6.330 SELRPN: 6 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 76 and name HD# ) (resid 82 and name HD# ) 0.000 0.000 6.040 SELRPN: 6 atoms have been selected out of 4749 SELRPN: 6 atoms have been selected out of 4749 NOE>assign (resid 76 and name HD# ) (resid 96 and name HB ) 0.000 0.000 7.380 SELRPN: 6 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 76 and name HD# ) (resid 96 and name HG2# ) 0.000 0.000 6.960 SELRPN: 6 atoms have been selected out of 4749 SELRPN: 3 atoms have been selected out of 4749 NOE>assign (resid 76 and name HD# ) (resid 96 and name HG1# ) 0.000 0.000 8.730 SELRPN: 6 atoms have been selected out of 4749 SELRPN: 2 atoms have been selected out of 4749 NOE>assign (resid 76 and name HD# ) (resid 96 and name HD1# ) 0.000 0.000 5.760 SELRPN: 6 atoms have been selected out of 4749 SELRPN: 3 atoms have been selected out of 4749 NOE>assign (resid 77 and name HN ) (resid 77 and name HB# ) 0.000 0.000 3.880 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 2 atoms have been selected out of 4749 NOE>assign (resid 77 and name HB# ) (resid 80 and name HG# ) 0.000 0.000 7.260 SELRPN: 2 atoms have been selected out of 4749 SELRPN: 2 atoms have been selected out of 4749 NOE>assign (resid 81 and name HN ) (resid 97 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 2 atoms have been selected out of 4749 NOE>assign (resid 82 and name HN ) (resid 82 and name HD# ) 0.000 0.000 5.800 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 6 atoms have been selected out of 4749 NOE>assign (resid 82 and name HD# ) (resid 83 and name HN ) 0.000 0.000 6.550 SELRPN: 6 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 82 and name HD# ) (resid 96 and name HA ) 0.000 0.000 6.580 SELRPN: 6 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 82 and name HD# ) (resid 96 and name HG1# ) 0.000 0.000 8.630 SELRPN: 6 atoms have been selected out of 4749 SELRPN: 2 atoms have been selected out of 4749 NOE>assign (resid 82 and name HD# ) (resid 96 and name HD1# ) 0.000 0.000 6.730 SELRPN: 6 atoms have been selected out of 4749 SELRPN: 3 atoms have been selected out of 4749 NOE>assign (resid 83 and name HN ) (resid 83 and name HE2# ) 0.000 0.000 6.370 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 2 atoms have been selected out of 4749 NOE>assign (resid 83 and name HB# ) (resid 95 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 83 and name HB# ) (resid 95 and name HB ) 0.000 0.000 4.640 SELRPN: 2 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 83 and name HB# ) (resid 95 and name HG2# ) 0.000 0.000 7.410 SELRPN: 2 atoms have been selected out of 4749 SELRPN: 3 atoms have been selected out of 4749 NOE>assign (resid 83 and name HB# ) (resid 97 and name HD# ) 0.000 0.000 7.030 SELRPN: 2 atoms have been selected out of 4749 SELRPN: 2 atoms have been selected out of 4749 NOE>assign (resid 83 and name HB# ) (resid 97 and name HE# ) 0.000 0.000 5.430 SELRPN: 2 atoms have been selected out of 4749 SELRPN: 2 atoms have been selected out of 4749 NOE>assign (resid 83 and name HG# ) (resid 95 and name HB ) 0.000 0.000 6.190 SELRPN: 2 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 83 and name HG# ) (resid 95 and name HD1# ) 0.000 0.000 7.190 SELRPN: 2 atoms have been selected out of 4749 SELRPN: 3 atoms have been selected out of 4749 NOE>assign (resid 83 and name HG# ) (resid 97 and name HE# ) 0.000 0.000 6.370 SELRPN: 2 atoms have been selected out of 4749 SELRPN: 2 atoms have been selected out of 4749 NOE>assign (resid 83 and name HE2# ) (resid 95 and name HD1# ) 0.000 0.000 6.680 SELRPN: 2 atoms have been selected out of 4749 SELRPN: 3 atoms have been selected out of 4749 NOE>assign (resid 84 and name HN ) (resid 84 and name HB# ) 0.000 0.000 3.770 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 2 atoms have been selected out of 4749 NOE>assign (resid 84 and name HB# ) (resid 92 and name HD# ) 0.000 0.000 6.970 SELRPN: 2 atoms have been selected out of 4749 SELRPN: 2 atoms have been selected out of 4749 NOE>assign (resid 84 and name HD# ) (resid 93 and name HB# ) 0.000 0.000 7.320 SELRPN: 2 atoms have been selected out of 4749 SELRPN: 2 atoms have been selected out of 4749 NOE>assign (resid 84 and name HD# ) (resid 94 and name HG# ) 0.000 0.000 8.190 SELRPN: 2 atoms have been selected out of 4749 SELRPN: 6 atoms have been selected out of 4749 NOE>assign (resid 85 and name HN ) (resid 85 and name HG1# ) 0.000 0.000 4.360 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 2 atoms have been selected out of 4749 NOE>assign (resid 85 and name HN ) (resid 93 and name HB# ) 0.000 0.000 4.620 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 2 atoms have been selected out of 4749 NOE>assign (resid 85 and name HG2# ) (resid 93 and name HB# ) 0.000 0.000 5.210 SELRPN: 3 atoms have been selected out of 4749 SELRPN: 2 atoms have been selected out of 4749 NOE>assign (resid 85 and name HD1# ) (resid 93 and name HB# ) 0.000 0.000 5.920 SELRPN: 3 atoms have been selected out of 4749 SELRPN: 2 atoms have been selected out of 4749 NOE>assign (resid 86 and name HB# ) (resid 87 and name HN ) 0.000 0.000 4.210 SELRPN: 2 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 88 and name HA ) (resid 88 and name HD# ) 0.000 0.000 3.810 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 2 atoms have been selected out of 4749 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 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 88 and name HD# ) (resid 89 and name HN ) 0.000 0.000 5.950 SELRPN: 2 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 89 and name HB# ) (resid 90 and name HN ) 0.000 0.000 3.560 SELRPN: 2 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 92 and name HB# ) (resid 93 and name HN ) 0.000 0.000 3.920 SELRPN: 2 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 92 and name HB# ) (resid 94 and name HN ) 0.000 0.000 4.920 SELRPN: 2 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 93 and name HA ) (resid 94 and name HG# ) 0.000 0.000 7.370 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 6 atoms have been selected out of 4749 NOE>assign (resid 94 and name HG# ) (resid 95 and name HN ) 0.000 0.000 6.230 SELRPN: 6 atoms have been selected out of 4749 SELRPN: 1 atoms have been selected out of 4749 NOE>assign (resid 95 and name HN ) (resid 95 and name HG1# ) 0.000 0.000 4.920 SELRPN: 1 atoms have been selected out of 4749 SELRPN: 2 atoms have been selected out of 4749 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/at1g16640/9valid/9d/input/1xxx_dihe.tbl opened. DIHEDRAL>assign SELRPN> (segi " " and resi 6 and name c ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 7 and name n ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 7 and name ca ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 4749 force-constant= 1 -118 29 2 DIHEDRAL>assign SELRPN> (segi " " and resi 7 and name n ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 7 and name ca ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4749 force-constant= 1 151 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4749 force-constant= 1 -118 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4749 force-constant= 1 159 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4749 force-constant= 1 -148 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4749 force-constant= 1 160 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 10 and name ca ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4749 force-constant= 1 -121 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 10 and name ca ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4749 force-constant= 1 146 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 4749 force-constant= 1 -139 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 4749 force-constant= 1 145 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 12 and name ca ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4749 force-constant= 1 140 6 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 13 and name ca ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4749 force-constant= 1 -100 33 2 DIHEDRAL>assign SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 13 and name ca ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4749 force-constant= 1 129 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 14 and name ca ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4749 force-constant= 1 -109 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 14 and name ca ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4749 force-constant= 1 116 26 2 DIHEDRAL>assign SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 15 and name ca ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4749 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 15 and name ca ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4749 force-constant= 1 -24 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4749 force-constant= 1 -72 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4749 force-constant= 1 -31 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4749 force-constant= 1 -90 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 4749 force-constant= 1 -20 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4749 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 4749 force-constant= 1 -31 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 4749 force-constant= 1 -126 34 2 DIHEDRAL>assign SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4749 force-constant= 1 155 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 22 and name ca ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4749 force-constant= 1 -113 26 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 22 and name ca ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4749 force-constant= 1 129 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4749 force-constant= 1 -95 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4749 force-constant= 1 120 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4749 force-constant= 1 -86 27 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4749 force-constant= 1 121 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4749 force-constant= 1 146 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4749 force-constant= 1 -62 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4749 force-constant= 1 -35 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4749 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4749 force-constant= 1 -23 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4749 force-constant= 1 -71 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4749 force-constant= 1 -36 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4749 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4749 force-constant= 1 -35 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4749 force-constant= 1 -67 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4749 force-constant= 1 -29 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4749 force-constant= 1 -88 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 4749 force-constant= 1 -9 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4749 force-constant= 1 149 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 4749 force-constant= 1 -123 26 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 4749 force-constant= 1 146 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4749 force-constant= 1 143 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 4749 force-constant= 1 -103 33 2 DIHEDRAL>assign SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 4749 force-constant= 1 128 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 4749 force-constant= 1 148 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4749 force-constant= 1 -133 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4749 force-constant= 1 165 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4749 force-constant= 1 -134 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4749 force-constant= 1 151 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4749 force-constant= 1 -126 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4749 force-constant= 1 143 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4749 force-constant= 1 -126 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4749 force-constant= 1 139 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4749 force-constant= 1 -114 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4749 force-constant= 1 154 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4749 force-constant= 1 -133 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 4749 force-constant= 1 152 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 4749 force-constant= 1 -75 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 4749 force-constant= 1 147 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 4749 force-constant= 1 -135 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 4749 force-constant= 1 149 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 4749 force-constant= 1 -126 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 4749 force-constant= 1 129 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 51 and name ca ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4749 force-constant= 1 -100 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 51 and name ca ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4749 force-constant= 1 125 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4749 force-constant= 1 -114 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4749 force-constant= 1 137 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4749 force-constant= 1 -126 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4749 force-constant= 1 137 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4749 force-constant= 1 -124 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 4749 force-constant= 1 140 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 4749 force-constant= 1 -137 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4749 force-constant= 1 143 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4749 force-constant= 1 -106 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4749 force-constant= 1 118 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 4749 force-constant= 1 -110 37 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 4749 force-constant= 1 115 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4749 force-constant= 1 -101 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4749 force-constant= 1 -19 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4749 force-constant= 1 -142 27 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 4749 force-constant= 1 150 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 61 and name ca ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 4749 force-constant= 1 -110 24 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 61 and name ca ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 4749 force-constant= 1 135 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4749 force-constant= 1 -125 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4749 force-constant= 1 147 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 4749 force-constant= 1 -92 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 4749 force-constant= 1 123 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 4749 force-constant= 1 -70 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 4749 force-constant= 1 133 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4749 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4749 force-constant= 1 -33 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 68 and name ca ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4749 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 68 and name ca ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4749 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4749 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4749 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4749 force-constant= 1 -62.9 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4749 force-constant= 1 -42.5 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4749 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4749 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4749 force-constant= 1 -60 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4749 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4749 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4749 force-constant= 1 -29 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 4749 force-constant= 1 -95 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 4749 force-constant= 1 -3 17 2 DIHEDRAL>!ERROR: UNKNOWN ANGLE: # 76 LEU PHI 50.0 70.0 DIHEDRAL>!ERROR: UNKNOWN ANGLE: # 76 LEU PSI 7.0 49.0 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 4749 force-constant= 1 -125 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 4749 force-constant= 1 160 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 4749 force-constant= 1 -70 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 79 and name n ) SELRPN: 1 atoms have been selected out of 4749 force-constant= 1 131 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 79 and name c ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 80 and name ca ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 4749 force-constant= 1 -101 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 80 and name ca ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 4749 force-constant= 1 149 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 4749 force-constant= 1 -116 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 4749 force-constant= 1 144 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 4749 force-constant= 1 -123 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 4749 force-constant= 1 139 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4749 force-constant= 1 -130 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 4749 force-constant= 1 135 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4749 force-constant= 1 -115 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4749 force-constant= 1 128 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4749 force-constant= 1 -112 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4749 force-constant= 1 126 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 4749 force-constant= 1 -117 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 4749 force-constant= 1 141 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 89 and name c ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 90 and name n ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 90 and name ca ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 4749 force-constant= 1 -116 20 2 DIHEDRAL>!ERROR: UNKNOWN ANGLE: # 90 ARG+ PSI 109.0 147.0 DIHEDRAL>assign SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4749 force-constant= 1 -120 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4749 force-constant= 1 129 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4749 force-constant= 1 -117 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4749 force-constant= 1 139 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4749 force-constant= 1 -108 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4749 force-constant= 1 125 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4749 force-constant= 1 -118 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 4749 force-constant= 1 137 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 4749 force-constant= 1 -126 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 4749 force-constant= 1 130 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 4749 force-constant= 1 -106 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 4749 force-constant= 1 127 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 4749 force-constant= 1 -105 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 4749 SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 4749 force-constant= 1 140 27 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 $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 3072 atoms have been selected out of 4749 SELRPN: 3072 atoms have been selected out of 4749 SELRPN: 3072 atoms have been selected out of 4749 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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: 1677 atoms have been selected out of 4749 SELRPN: 1677 atoms have been selected out of 4749 SELRPN: 1677 atoms have been selected out of 4749 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4749 atoms have been selected out of 4749 SELRPN: 4749 atoms have been selected out of 4749 SELRPN: 4749 atoms have been selected out of 4749 SELRPN: 4749 atoms have been selected out of 4749 PARRDR> end X-PLOR> X-PLOR> ! fix the protein for initial minimization X-PLOR> constraints fix (not resn tip3) end SELRPN: 1677 atoms have been selected out of 4749 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 9216 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 12469 exclusions, 4287 interactions(1-4) and 8182 GB exclusions NBONDS: found 460682 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-8115.511 grad(E)=25.920 E(BOND)=895.655 E(ANGL)=140.356 | | E(DIHE)=698.973 E(IMPR)=73.416 E(VDW )=965.249 E(ELEC)=-10932.434 | | E(HARM)=0.000 E(CDIH)=6.423 E(NCS )=0.000 E(NOE )=36.851 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-8202.158 grad(E)=25.227 E(BOND)=901.009 E(ANGL)=148.421 | | E(DIHE)=698.973 E(IMPR)=73.416 E(VDW )=957.681 E(ELEC)=-11024.931 | | E(HARM)=0.000 E(CDIH)=6.423 E(NCS )=0.000 E(NOE )=36.851 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-8303.528 grad(E)=25.055 E(BOND)=972.282 E(ANGL)=252.321 | | E(DIHE)=698.973 E(IMPR)=73.416 E(VDW )=937.710 E(ELEC)=-11281.503 | | E(HARM)=0.000 E(CDIH)=6.423 E(NCS )=0.000 E(NOE )=36.851 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-8440.836 grad(E)=24.611 E(BOND)=1073.958 E(ANGL)=189.231 | | E(DIHE)=698.973 E(IMPR)=73.416 E(VDW )=921.490 E(ELEC)=-11441.178 | | E(HARM)=0.000 E(CDIH)=6.423 E(NCS )=0.000 E(NOE )=36.851 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-8503.889 grad(E)=24.728 E(BOND)=1273.613 E(ANGL)=148.266 | | E(DIHE)=698.973 E(IMPR)=73.416 E(VDW )=902.871 E(ELEC)=-11644.301 | | E(HARM)=0.000 E(CDIH)=6.423 E(NCS )=0.000 E(NOE )=36.851 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-8695.667 grad(E)=24.577 E(BOND)=1309.949 E(ANGL)=150.034 | | E(DIHE)=698.973 E(IMPR)=73.416 E(VDW )=905.992 E(ELEC)=-11877.304 | | E(HARM)=0.000 E(CDIH)=6.423 E(NCS )=0.000 E(NOE )=36.851 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0013 ----------------------- | Etotal =-8816.776 grad(E)=25.260 E(BOND)=1562.290 E(ANGL)=164.812 | | E(DIHE)=698.973 E(IMPR)=73.416 E(VDW )=922.626 E(ELEC)=-12282.166 | | E(HARM)=0.000 E(CDIH)=6.423 E(NCS )=0.000 E(NOE )=36.851 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0010 ----------------------- | Etotal =-9146.089 grad(E)=26.249 E(BOND)=1420.616 E(ANGL)=208.946 | | E(DIHE)=698.973 E(IMPR)=73.416 E(VDW )=960.984 E(ELEC)=-12552.296 | | E(HARM)=0.000 E(CDIH)=6.423 E(NCS )=0.000 E(NOE )=36.851 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0001 ----------------------- | Etotal =-9146.951 grad(E)=26.455 E(BOND)=1419.202 E(ANGL)=220.033 | | E(DIHE)=698.973 E(IMPR)=73.416 E(VDW )=964.430 E(ELEC)=-12566.279 | | E(HARM)=0.000 E(CDIH)=6.423 E(NCS )=0.000 E(NOE )=36.851 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0004 ----------------------- | Etotal =-9462.926 grad(E)=25.664 E(BOND)=1420.959 E(ANGL)=224.714 | | E(DIHE)=698.973 E(IMPR)=73.416 E(VDW )=1009.840 E(ELEC)=-12934.102 | | E(HARM)=0.000 E(CDIH)=6.423 E(NCS )=0.000 E(NOE )=36.851 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= -0.0001 ----------------------- | Etotal =-9470.375 grad(E)=25.318 E(BOND)=1406.096 E(ANGL)=195.573 | | E(DIHE)=698.973 E(IMPR)=73.416 E(VDW )=1000.988 E(ELEC)=-12888.694 | | E(HARM)=0.000 E(CDIH)=6.423 E(NCS )=0.000 E(NOE )=36.851 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0004 ----------------------- | Etotal =-9586.455 grad(E)=24.771 E(BOND)=1220.713 E(ANGL)=176.423 | | E(DIHE)=698.973 E(IMPR)=73.416 E(VDW )=990.452 E(ELEC)=-12789.705 | | E(HARM)=0.000 E(CDIH)=6.423 E(NCS )=0.000 E(NOE )=36.851 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-9590.660 grad(E)=24.563 E(BOND)=1242.364 E(ANGL)=164.786 | | E(DIHE)=698.973 E(IMPR)=73.416 E(VDW )=991.871 E(ELEC)=-12805.344 | | E(HARM)=0.000 E(CDIH)=6.423 E(NCS )=0.000 E(NOE )=36.851 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0003 ----------------------- | Etotal =-9644.168 grad(E)=24.389 E(BOND)=1170.815 E(ANGL)=151.474 | | E(DIHE)=698.973 E(IMPR)=73.416 E(VDW )=988.258 E(ELEC)=-12770.377 | | E(HARM)=0.000 E(CDIH)=6.423 E(NCS )=0.000 E(NOE )=36.851 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-9662.744 grad(E)=24.530 E(BOND)=1117.682 E(ANGL)=153.315 | | E(DIHE)=698.973 E(IMPR)=73.416 E(VDW )=984.973 E(ELEC)=-12734.376 | | E(HARM)=0.000 E(CDIH)=6.423 E(NCS )=0.000 E(NOE )=36.851 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-9707.223 grad(E)=24.723 E(BOND)=1064.689 E(ANGL)=232.536 | | E(DIHE)=698.973 E(IMPR)=73.416 E(VDW )=969.928 E(ELEC)=-12790.038 | | E(HARM)=0.000 E(CDIH)=6.423 E(NCS )=0.000 E(NOE )=36.851 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= -0.0002 ----------------------- | Etotal =-9712.454 grad(E)=24.496 E(BOND)=1074.901 E(ANGL)=200.112 | | E(DIHE)=698.973 E(IMPR)=73.416 E(VDW )=973.293 E(ELEC)=-12776.421 | | E(HARM)=0.000 E(CDIH)=6.423 E(NCS )=0.000 E(NOE )=36.851 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-9785.726 grad(E)=24.435 E(BOND)=1038.596 E(ANGL)=197.016 | | E(DIHE)=698.973 E(IMPR)=73.416 E(VDW )=967.595 E(ELEC)=-12804.595 | | E(HARM)=0.000 E(CDIH)=6.423 E(NCS )=0.000 E(NOE )=36.851 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0013 ----------------------- | Etotal =-9870.197 grad(E)=24.846 E(BOND)=1032.082 E(ANGL)=199.409 | | E(DIHE)=698.973 E(IMPR)=73.416 E(VDW )=962.579 E(ELEC)=-12879.928 | | E(HARM)=0.000 E(CDIH)=6.423 E(NCS )=0.000 E(NOE )=36.851 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0008 ----------------------- | Etotal =-10053.773 grad(E)=24.927 E(BOND)=1140.278 E(ANGL)=174.116 | | E(DIHE)=698.973 E(IMPR)=73.416 E(VDW )=943.735 E(ELEC)=-13127.564 | | E(HARM)=0.000 E(CDIH)=6.423 E(NCS )=0.000 E(NOE )=36.851 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0002 ----------------------- | Etotal =-10059.098 grad(E)=25.135 E(BOND)=1177.579 E(ANGL)=182.546 | | E(DIHE)=698.973 E(IMPR)=73.416 E(VDW )=943.000 E(ELEC)=-13177.885 | | E(HARM)=0.000 E(CDIH)=6.423 E(NCS )=0.000 E(NOE )=36.851 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-10067.199 grad(E)=25.619 E(BOND)=1501.158 E(ANGL)=227.839 | | E(DIHE)=698.973 E(IMPR)=73.416 E(VDW )=922.181 E(ELEC)=-13534.039 | | E(HARM)=0.000 E(CDIH)=6.423 E(NCS )=0.000 E(NOE )=36.851 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= -0.0003 ----------------------- | Etotal =-10157.189 grad(E)=24.400 E(BOND)=1304.489 E(ANGL)=154.958 | | E(DIHE)=698.973 E(IMPR)=73.416 E(VDW )=929.032 E(ELEC)=-13361.331 | | E(HARM)=0.000 E(CDIH)=6.423 E(NCS )=0.000 E(NOE )=36.851 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0003 ----------------------- | Etotal =-10188.065 grad(E)=24.327 E(BOND)=1261.497 E(ANGL)=153.895 | | E(DIHE)=698.973 E(IMPR)=73.416 E(VDW )=926.769 E(ELEC)=-13345.888 | | E(HARM)=0.000 E(CDIH)=6.423 E(NCS )=0.000 E(NOE )=36.851 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0006 ----------------------- | Etotal =-10213.316 grad(E)=24.453 E(BOND)=1204.998 E(ANGL)=158.119 | | E(DIHE)=698.973 E(IMPR)=73.416 E(VDW )=922.692 E(ELEC)=-13314.788 | | E(HARM)=0.000 E(CDIH)=6.423 E(NCS )=0.000 E(NOE )=36.851 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0007 ----------------------- | Etotal =-10256.183 grad(E)=24.729 E(BOND)=1155.780 E(ANGL)=196.188 | | E(DIHE)=698.973 E(IMPR)=73.416 E(VDW )=931.474 E(ELEC)=-13355.287 | | E(HARM)=0.000 E(CDIH)=6.423 E(NCS )=0.000 E(NOE )=36.851 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= -0.0001 ----------------------- | Etotal =-10259.067 grad(E)=24.536 E(BOND)=1163.363 E(ANGL)=179.708 | | E(DIHE)=698.973 E(IMPR)=73.416 E(VDW )=929.369 E(ELEC)=-13347.170 | | E(HARM)=0.000 E(CDIH)=6.423 E(NCS )=0.000 E(NOE )=36.851 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0004 ----------------------- | Etotal =-10326.411 grad(E)=24.490 E(BOND)=1133.284 E(ANGL)=188.078 | | E(DIHE)=698.973 E(IMPR)=73.416 E(VDW )=948.310 E(ELEC)=-13411.745 | | E(HARM)=0.000 E(CDIH)=6.423 E(NCS )=0.000 E(NOE )=36.851 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 461102 intra-atom interactions --------------- cycle= 29 ------ stepsize= 0.0004 ----------------------- | Etotal =-10344.118 grad(E)=24.703 E(BOND)=1133.588 E(ANGL)=207.464 | | E(DIHE)=698.973 E(IMPR)=73.416 E(VDW )=970.638 E(ELEC)=-13471.471 | | E(HARM)=0.000 E(CDIH)=6.423 E(NCS )=0.000 E(NOE )=36.851 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0005 ----------------------- | Etotal =-10373.105 grad(E)=24.974 E(BOND)=1113.302 E(ANGL)=180.226 | | E(DIHE)=698.973 E(IMPR)=73.416 E(VDW )=991.664 E(ELEC)=-13473.960 | | E(HARM)=0.000 E(CDIH)=6.423 E(NCS )=0.000 E(NOE )=36.851 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= -0.0002 ----------------------- | Etotal =-10394.775 grad(E)=24.401 E(BOND)=1116.800 E(ANGL)=163.197 | | E(DIHE)=698.973 E(IMPR)=73.416 E(VDW )=982.505 E(ELEC)=-13472.939 | | E(HARM)=0.000 E(CDIH)=6.423 E(NCS )=0.000 E(NOE )=36.851 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0003 ----------------------- | Etotal =-10431.969 grad(E)=24.321 E(BOND)=1130.196 E(ANGL)=159.767 | | E(DIHE)=698.973 E(IMPR)=73.416 E(VDW )=989.365 E(ELEC)=-13526.959 | | E(HARM)=0.000 E(CDIH)=6.423 E(NCS )=0.000 E(NOE )=36.851 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0011 ----------------------- | Etotal =-10482.018 grad(E)=24.519 E(BOND)=1225.344 E(ANGL)=171.419 | | E(DIHE)=698.973 E(IMPR)=73.416 E(VDW )=1019.871 E(ELEC)=-13714.314 | | E(HARM)=0.000 E(CDIH)=6.423 E(NCS )=0.000 E(NOE )=36.851 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0010 ----------------------- | Etotal =-10479.559 grad(E)=25.212 E(BOND)=1374.611 E(ANGL)=207.299 | | E(DIHE)=698.973 E(IMPR)=73.416 E(VDW )=1079.038 E(ELEC)=-13956.169 | | E(HARM)=0.000 E(CDIH)=6.423 E(NCS )=0.000 E(NOE )=36.851 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0005 ----------------------- | Etotal =-10526.873 grad(E)=24.429 E(BOND)=1280.226 E(ANGL)=164.924 | | E(DIHE)=698.973 E(IMPR)=73.416 E(VDW )=1045.087 E(ELEC)=-13832.772 | | E(HARM)=0.000 E(CDIH)=6.423 E(NCS )=0.000 E(NOE )=36.851 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0005 ----------------------- | Etotal =-10583.692 grad(E)=24.324 E(BOND)=1220.758 E(ANGL)=155.605 | | E(DIHE)=698.973 E(IMPR)=73.416 E(VDW )=1063.343 E(ELEC)=-13839.060 | | E(HARM)=0.000 E(CDIH)=6.423 E(NCS )=0.000 E(NOE )=36.851 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0005 ----------------------- | Etotal =-10603.583 grad(E)=24.494 E(BOND)=1183.120 E(ANGL)=158.460 | | E(DIHE)=698.973 E(IMPR)=73.416 E(VDW )=1084.348 E(ELEC)=-13845.172 | | E(HARM)=0.000 E(CDIH)=6.423 E(NCS )=0.000 E(NOE )=36.851 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0008 ----------------------- | Etotal =-10633.493 grad(E)=24.880 E(BOND)=1133.281 E(ANGL)=229.756 | | E(DIHE)=698.973 E(IMPR)=73.416 E(VDW )=1110.974 E(ELEC)=-13923.166 | | E(HARM)=0.000 E(CDIH)=6.423 E(NCS )=0.000 E(NOE )=36.851 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= -0.0003 ----------------------- | Etotal =-10652.328 grad(E)=24.432 E(BOND)=1143.704 E(ANGL)=182.195 | | E(DIHE)=698.973 E(IMPR)=73.416 E(VDW )=1099.971 E(ELEC)=-13893.860 | | E(HARM)=0.000 E(CDIH)=6.423 E(NCS )=0.000 E(NOE )=36.851 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0005 ----------------------- | Etotal =-10697.851 grad(E)=24.338 E(BOND)=1075.546 E(ANGL)=177.104 | | E(DIHE)=698.973 E(IMPR)=73.416 E(VDW )=1078.851 E(ELEC)=-13845.014 | | E(HARM)=0.000 E(CDIH)=6.423 E(NCS )=0.000 E(NOE )=36.851 | | 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 | ------------------------------------------------------------------------------- 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 4749 X-PLOR> vector do (refx=x) (all) SELRPN: 4749 atoms have been selected out of 4749 X-PLOR> vector do (refy=y) (all) SELRPN: 4749 atoms have been selected out of 4749 X-PLOR> vector do (refz=z) (all) SELRPN: 4749 atoms have been selected out of 4749 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 4749 atoms have been selected out of 4749 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 1873 atoms have been selected out of 4749 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 4749 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 4749 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 4749 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 4749 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 4749 atoms have been selected out of 4749 SELRPN: 4749 atoms have been selected out of 4749 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 4749 SELRPN: 0 atoms have been selected out of 4749 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 14247 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 12469 exclusions, 4287 interactions(1-4) and 8182 GB exclusions NBONDS: found 461490 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 =-10697.851 grad(E)=24.338 E(BOND)=1075.546 E(ANGL)=177.104 | | E(DIHE)=698.973 E(IMPR)=73.416 E(VDW )=1078.851 E(ELEC)=-13845.014 | | E(HARM)=0.000 E(CDIH)=6.423 E(NCS )=0.000 E(NOE )=36.851 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-10722.035 grad(E)=24.029 E(BOND)=1054.275 E(ANGL)=176.277 | | E(DIHE)=698.935 E(IMPR)=73.200 E(VDW )=1077.646 E(ELEC)=-13845.551 | | E(HARM)=0.000 E(CDIH)=6.380 E(NCS )=0.000 E(NOE )=36.802 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-10925.759 grad(E)=21.264 E(BOND)=875.841 E(ANGL)=169.503 | | E(DIHE)=698.594 E(IMPR)=71.353 E(VDW )=1066.906 E(ELEC)=-13850.372 | | E(HARM)=0.045 E(CDIH)=6.004 E(NCS )=0.000 E(NOE )=36.366 | | 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= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-11646.675 grad(E)=8.049 E(BOND)=293.461 E(ANGL)=157.392 | | E(DIHE)=695.827 E(IMPR)=62.283 E(VDW )=991.216 E(ELEC)=-13886.581 | | E(HARM)=2.774 E(CDIH)=3.802 E(NCS )=0.000 E(NOE )=33.151 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-11787.969 grad(E)=4.967 E(BOND)=250.321 E(ANGL)=147.213 | | E(DIHE)=694.776 E(IMPR)=56.869 E(VDW )=947.011 E(ELEC)=-13920.489 | | E(HARM)=3.391 E(CDIH)=2.883 E(NCS )=0.000 E(NOE )=30.057 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0001 ----------------------- | Etotal =-11811.156 grad(E)=6.329 E(BOND)=276.296 E(ANGL)=146.844 | | E(DIHE)=694.166 E(IMPR)=54.701 E(VDW )=922.610 E(ELEC)=-13940.756 | | E(HARM)=4.116 E(CDIH)=2.573 E(NCS )=0.000 E(NOE )=28.293 | | 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= 7 ------ stepsize= 0.0004 ----------------------- | Etotal =-11963.438 grad(E)=4.302 E(BOND)=289.800 E(ANGL)=138.691 | | E(DIHE)=692.390 E(IMPR)=52.750 E(VDW )=844.603 E(ELEC)=-14013.299 | | E(HARM)=6.714 E(CDIH)=2.190 E(NCS )=0.000 E(NOE )=22.724 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0003 ----------------------- | Etotal =-12009.199 grad(E)=6.293 E(BOND)=363.002 E(ANGL)=146.688 | | E(DIHE)=690.821 E(IMPR)=53.250 E(VDW )=785.024 E(ELEC)=-14079.600 | | E(HARM)=10.649 E(CDIH)=2.691 E(NCS )=0.000 E(NOE )=18.276 | | 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= 9 ------ stepsize= 0.0007 ----------------------- | Etotal =-12135.096 grad(E)=7.193 E(BOND)=450.713 E(ANGL)=183.927 | | E(DIHE)=685.326 E(IMPR)=61.782 E(VDW )=663.270 E(ELEC)=-14219.854 | | E(HARM)=26.008 E(CDIH)=4.019 E(NCS )=0.000 E(NOE )=9.712 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= -0.0002 ----------------------- | Etotal =-12151.525 grad(E)=5.169 E(BOND)=396.058 E(ANGL)=165.550 | | E(DIHE)=686.688 E(IMPR)=58.680 E(VDW )=689.676 E(ELEC)=-14184.206 | | E(HARM)=21.096 E(CDIH)=3.451 E(NCS )=0.000 E(NOE )=11.481 | | E(COUP)=0.000 E(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= 0.0005 ----------------------- | Etotal =-12248.419 grad(E)=4.725 E(BOND)=358.725 E(ANGL)=181.535 | | E(DIHE)=684.241 E(IMPR)=64.088 E(VDW )=641.895 E(ELEC)=-14221.840 | | E(HARM)=31.429 E(CDIH)=3.023 E(NCS )=0.000 E(NOE )=8.484 | | 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= 12 ------ stepsize= 0.0001 ----------------------- | Etotal =-12249.390 grad(E)=5.127 E(BOND)=361.382 E(ANGL)=184.925 | | E(DIHE)=683.980 E(IMPR)=64.829 E(VDW )=637.233 E(ELEC)=-14225.950 | | E(HARM)=32.778 E(CDIH)=3.206 E(NCS )=0.000 E(NOE )=8.226 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0006 ----------------------- | Etotal =-12339.362 grad(E)=4.523 E(BOND)=301.885 E(ANGL)=210.887 | | E(DIHE)=681.446 E(IMPR)=71.340 E(VDW )=595.985 E(ELEC)=-14258.167 | | E(HARM)=46.916 E(CDIH)=3.583 E(NCS )=0.000 E(NOE )=6.763 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-12339.405 grad(E)=4.447 E(BOND)=301.640 E(ANGL)=210.090 | | E(DIHE)=681.498 E(IMPR)=71.173 E(VDW )=596.777 E(ELEC)=-14257.487 | | E(HARM)=46.573 E(CDIH)=3.545 E(NCS )=0.000 E(NOE )=6.786 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 461521 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 15 ------ stepsize= 0.0006 ----------------------- | Etotal =-12389.109 grad(E)=5.321 E(BOND)=290.292 E(ANGL)=216.195 | | E(DIHE)=679.083 E(IMPR)=76.047 E(VDW )=568.441 E(ELEC)=-14286.329 | | E(HARM)=58.477 E(CDIH)=2.140 E(NCS )=0.000 E(NOE )=6.544 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= -0.0002 ----------------------- | Etotal =-12397.098 grad(E)=3.682 E(BOND)=275.137 E(ANGL)=212.312 | | E(DIHE)=679.734 E(IMPR)=74.599 E(VDW )=575.752 E(ELEC)=-14278.544 | | E(HARM)=54.993 E(CDIH)=2.336 E(NCS )=0.000 E(NOE )=6.583 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0004 ----------------------- | Etotal =-12453.120 grad(E)=2.844 E(BOND)=261.185 E(ANGL)=206.828 | | E(DIHE)=678.646 E(IMPR)=77.397 E(VDW )=559.335 E(ELEC)=-14308.279 | | E(HARM)=63.288 E(CDIH)=1.754 E(NCS )=0.000 E(NOE )=6.727 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0003 ----------------------- | Etotal =-12465.275 grad(E)=4.094 E(BOND)=270.501 E(ANGL)=208.670 | | E(DIHE)=677.889 E(IMPR)=79.739 E(VDW )=548.452 E(ELEC)=-14329.766 | | E(HARM)=70.146 E(CDIH)=2.183 E(NCS )=0.000 E(NOE )=6.912 | | 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= 19 ------ stepsize= 0.0006 ----------------------- | Etotal =-12538.809 grad(E)=3.952 E(BOND)=276.197 E(ANGL)=210.005 | | E(DIHE)=675.757 E(IMPR)=85.482 E(VDW )=524.539 E(ELEC)=-14411.130 | | E(HARM)=89.832 E(CDIH)=2.596 E(NCS )=0.000 E(NOE )=7.912 | | 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= 20 ------ stepsize= 0.0001 ----------------------- | Etotal =-12539.313 grad(E)=4.289 E(BOND)=280.799 E(ANGL)=211.385 | | E(DIHE)=675.581 E(IMPR)=86.099 E(VDW )=522.655 E(ELEC)=-14418.421 | | E(HARM)=91.829 E(CDIH)=2.734 E(NCS )=0.000 E(NOE )=8.027 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0006 ----------------------- | Etotal =-12597.903 grad(E)=4.159 E(BOND)=295.377 E(ANGL)=229.666 | | E(DIHE)=673.179 E(IMPR)=90.115 E(VDW )=503.159 E(ELEC)=-14523.170 | | E(HARM)=120.743 E(CDIH)=3.248 E(NCS )=0.000 E(NOE )=9.779 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= -0.0001 ----------------------- | Etotal =-12600.636 grad(E)=3.358 E(BOND)=283.680 E(ANGL)=224.098 | | E(DIHE)=673.561 E(IMPR)=89.232 E(VDW )=506.027 E(ELEC)=-14504.924 | | E(HARM)=115.213 E(CDIH)=3.055 E(NCS )=0.000 E(NOE )=9.422 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0005 ----------------------- | Etotal =-12642.070 grad(E)=2.763 E(BOND)=290.600 E(ANGL)=219.659 | | E(DIHE)=672.709 E(IMPR)=91.754 E(VDW )=500.163 E(ELEC)=-14560.564 | | E(HARM)=131.718 E(CDIH)=1.680 E(NCS )=0.000 E(NOE )=10.211 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0001 ----------------------- | Etotal =-12642.541 grad(E)=3.063 E(BOND)=294.854 E(ANGL)=219.763 | | E(DIHE)=672.615 E(IMPR)=92.099 E(VDW )=499.596 E(ELEC)=-14567.162 | | E(HARM)=133.810 E(CDIH)=1.567 E(NCS )=0.000 E(NOE )=10.317 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0005 ----------------------- | Etotal =-12689.723 grad(E)=2.523 E(BOND)=311.408 E(ANGL)=207.963 | | E(DIHE)=671.885 E(IMPR)=91.628 E(VDW )=495.677 E(ELEC)=-14627.068 | | E(HARM)=147.199 E(CDIH)=0.902 E(NCS )=0.000 E(NOE )=10.683 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0002 ----------------------- | Etotal =-12695.060 grad(E)=3.463 E(BOND)=330.841 E(ANGL)=205.718 | | E(DIHE)=671.555 E(IMPR)=91.615 E(VDW )=494.388 E(ELEC)=-14655.162 | | E(HARM)=154.050 E(CDIH)=1.022 E(NCS )=0.000 E(NOE )=10.913 | | 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= 27 ------ stepsize= 0.0006 ----------------------- | Etotal =-12740.447 grad(E)=3.913 E(BOND)=350.897 E(ANGL)=202.827 | | E(DIHE)=670.178 E(IMPR)=90.863 E(VDW )=489.587 E(ELEC)=-14736.112 | | E(HARM)=178.711 E(CDIH)=1.317 E(NCS )=0.000 E(NOE )=11.284 | | 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= 28 ------ stepsize= -0.0001 ----------------------- | Etotal =-12741.323 grad(E)=3.417 E(BOND)=343.938 E(ANGL)=201.921 | | E(DIHE)=670.343 E(IMPR)=90.858 E(VDW )=489.962 E(ELEC)=-14726.304 | | E(HARM)=175.495 E(CDIH)=1.249 E(NCS )=0.000 E(NOE )=11.215 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0005 ----------------------- | Etotal =-12781.426 grad(E)=2.953 E(BOND)=322.378 E(ANGL)=208.862 | | E(DIHE)=668.658 E(IMPR)=91.765 E(VDW )=486.621 E(ELEC)=-14777.030 | | E(HARM)=204.487 E(CDIH)=1.579 E(NCS )=0.000 E(NOE )=11.256 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-12781.627 grad(E)=2.772 E(BOND)=321.791 E(ANGL)=207.853 | | E(DIHE)=668.766 E(IMPR)=91.674 E(VDW )=486.737 E(ELEC)=-14773.683 | | E(HARM)=202.450 E(CDIH)=1.541 E(NCS )=0.000 E(NOE )=11.243 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0005 ----------------------- | Etotal =-12813.127 grad(E)=2.478 E(BOND)=290.929 E(ANGL)=208.056 | | E(DIHE)=667.791 E(IMPR)=91.116 E(VDW )=488.215 E(ELEC)=-14789.475 | | E(HARM)=218.315 E(CDIH)=0.938 E(NCS )=0.000 E(NOE )=10.988 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0001 ----------------------- | Etotal =-12813.846 grad(E)=2.865 E(BOND)=289.214 E(ANGL)=208.777 | | E(DIHE)=667.625 E(IMPR)=91.062 E(VDW )=488.584 E(ELEC)=-14792.240 | | E(HARM)=221.242 E(CDIH)=0.933 E(NCS )=0.000 E(NOE )=10.958 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0005 ----------------------- | Etotal =-12847.770 grad(E)=2.691 E(BOND)=272.990 E(ANGL)=210.684 | | E(DIHE)=666.369 E(IMPR)=90.620 E(VDW )=492.564 E(ELEC)=-14830.660 | | E(HARM)=237.982 E(CDIH)=1.114 E(NCS )=0.000 E(NOE )=10.568 | | 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= 34 ------ stepsize= 0.0000 ----------------------- | Etotal =-12847.858 grad(E)=2.835 E(BOND)=273.409 E(ANGL)=211.087 | | E(DIHE)=666.304 E(IMPR)=90.616 E(VDW )=492.817 E(ELEC)=-14832.730 | | E(HARM)=238.938 E(CDIH)=1.146 E(NCS )=0.000 E(NOE )=10.554 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0006 ----------------------- | Etotal =-12883.967 grad(E)=2.621 E(BOND)=271.739 E(ANGL)=216.103 | | E(DIHE)=665.163 E(IMPR)=89.755 E(VDW )=497.042 E(ELEC)=-14893.734 | | E(HARM)=258.580 E(CDIH)=1.086 E(NCS )=0.000 E(NOE )=10.300 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0001 ----------------------- | Etotal =-12884.618 grad(E)=2.968 E(BOND)=274.827 E(ANGL)=217.910 | | E(DIHE)=664.997 E(IMPR)=89.696 E(VDW )=497.830 E(ELEC)=-14903.138 | | E(HARM)=261.811 E(CDIH)=1.161 E(NCS )=0.000 E(NOE )=10.287 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 461882 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 37 ------ stepsize= 0.0006 ----------------------- | Etotal =-12912.348 grad(E)=3.366 E(BOND)=293.018 E(ANGL)=217.450 | | E(DIHE)=663.693 E(IMPR)=90.909 E(VDW )=502.696 E(ELEC)=-14979.959 | | E(HARM)=287.765 E(CDIH)=1.772 E(NCS )=0.000 E(NOE )=10.310 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= -0.0001 ----------------------- | Etotal =-12914.074 grad(E)=2.696 E(BOND)=284.280 E(ANGL)=216.240 | | E(DIHE)=663.934 E(IMPR)=90.586 E(VDW )=501.574 E(ELEC)=-14964.960 | | E(HARM)=282.442 E(CDIH)=1.556 E(NCS )=0.000 E(NOE )=10.274 | | 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= 39 ------ stepsize= 0.0005 ----------------------- | Etotal =-12941.068 grad(E)=2.142 E(BOND)=301.672 E(ANGL)=219.929 | | E(DIHE)=663.052 E(IMPR)=91.424 E(VDW )=504.485 E(ELEC)=-15035.624 | | E(HARM)=302.064 E(CDIH)=1.753 E(NCS )=0.000 E(NOE )=10.177 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0001 ----------------------- | Etotal =-12941.871 grad(E)=2.447 E(BOND)=308.695 E(ANGL)=221.487 | | E(DIHE)=662.879 E(IMPR)=91.659 E(VDW )=505.212 E(ELEC)=-15050.115 | | E(HARM)=306.275 E(CDIH)=1.858 E(NCS )=0.000 E(NOE )=10.178 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4749 atoms have been selected out of 4749 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4749 atoms have been selected out of 4749 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4749 atoms have been selected out of 4749 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 14247 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-13248.146 grad(E)=2.438 E(BOND)=308.695 E(ANGL)=221.487 | | E(DIHE)=662.879 E(IMPR)=91.659 E(VDW )=505.212 E(ELEC)=-15050.115 | | E(HARM)=0.000 E(CDIH)=1.858 E(NCS )=0.000 E(NOE )=10.178 | | 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= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-13256.470 grad(E)=1.754 E(BOND)=302.495 E(ANGL)=219.604 | | E(DIHE)=662.777 E(IMPR)=91.542 E(VDW )=504.842 E(ELEC)=-15049.292 | | E(HARM)=0.008 E(CDIH)=1.479 E(NCS )=0.000 E(NOE )=10.074 | | 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= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-13263.045 grad(E)=1.998 E(BOND)=298.764 E(ANGL)=216.934 | | E(DIHE)=662.577 E(IMPR)=91.326 E(VDW )=504.136 E(ELEC)=-15047.659 | | E(HARM)=0.073 E(CDIH)=0.927 E(NCS )=0.000 E(NOE )=9.877 | | 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= 4 ------ stepsize= 0.0004 ----------------------- | Etotal =-13277.814 grad(E)=1.463 E(BOND)=294.410 E(ANGL)=212.596 | | E(DIHE)=662.437 E(IMPR)=91.045 E(VDW )=503.551 E(ELEC)=-15052.326 | | E(HARM)=0.203 E(CDIH)=0.750 E(NCS )=0.000 E(NOE )=9.520 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0003 ----------------------- | Etotal =-13282.232 grad(E)=2.119 E(BOND)=297.209 E(ANGL)=210.302 | | E(DIHE)=662.318 E(IMPR)=90.860 E(VDW )=503.091 E(ELEC)=-15056.627 | | E(HARM)=0.432 E(CDIH)=0.965 E(NCS )=0.000 E(NOE )=9.218 | | 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= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-13302.203 grad(E)=2.191 E(BOND)=298.652 E(ANGL)=206.588 | | E(DIHE)=662.069 E(IMPR)=90.918 E(VDW )=502.575 E(ELEC)=-15074.791 | | E(HARM)=1.249 E(CDIH)=1.669 E(NCS )=0.000 E(NOE )=8.869 | | 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= 7 ------ stepsize= 0.0000 ----------------------- | Etotal =-13302.240 grad(E)=2.290 E(BOND)=299.306 E(ANGL)=206.629 | | E(DIHE)=662.059 E(IMPR)=90.931 E(VDW )=502.562 E(ELEC)=-15075.613 | | E(HARM)=1.301 E(CDIH)=1.729 E(NCS )=0.000 E(NOE )=8.856 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0005 ----------------------- | Etotal =-13324.503 grad(E)=2.145 E(BOND)=300.977 E(ANGL)=205.614 | | E(DIHE)=661.502 E(IMPR)=91.013 E(VDW )=501.800 E(ELEC)=-15098.917 | | E(HARM)=2.838 E(CDIH)=1.838 E(NCS )=0.000 E(NOE )=8.833 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0001 ----------------------- | Etotal =-13324.777 grad(E)=2.396 E(BOND)=302.932 E(ANGL)=206.054 | | E(DIHE)=661.438 E(IMPR)=91.058 E(VDW )=501.744 E(ELEC)=-15101.807 | | E(HARM)=3.087 E(CDIH)=1.876 E(NCS )=0.000 E(NOE )=8.842 | | 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= 10 ------ stepsize= 0.0006 ----------------------- | Etotal =-13349.664 grad(E)=2.252 E(BOND)=308.617 E(ANGL)=209.030 | | E(DIHE)=660.884 E(IMPR)=91.965 E(VDW )=503.600 E(ELEC)=-15140.003 | | E(HARM)=5.809 E(CDIH)=1.458 E(NCS )=0.000 E(NOE )=8.977 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0001 ----------------------- | Etotal =-13349.919 grad(E)=2.489 E(BOND)=311.134 E(ANGL)=209.807 | | E(DIHE)=660.825 E(IMPR)=92.099 E(VDW )=503.856 E(ELEC)=-15144.293 | | E(HARM)=6.188 E(CDIH)=1.459 E(NCS )=0.000 E(NOE )=9.006 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0006 ----------------------- | Etotal =-13380.174 grad(E)=2.347 E(BOND)=312.149 E(ANGL)=210.454 | | E(DIHE)=660.240 E(IMPR)=93.107 E(VDW )=510.420 E(ELEC)=-15187.209 | | E(HARM)=10.474 E(CDIH)=1.092 E(NCS )=0.000 E(NOE )=9.098 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0001 ----------------------- | Etotal =-13381.523 grad(E)=2.880 E(BOND)=317.226 E(ANGL)=211.767 | | E(DIHE)=660.094 E(IMPR)=93.430 E(VDW )=512.277 E(ELEC)=-15198.444 | | E(HARM)=11.849 E(CDIH)=1.132 E(NCS )=0.000 E(NOE )=9.145 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0005 ----------------------- | Etotal =-13416.607 grad(E)=2.558 E(BOND)=311.807 E(ANGL)=211.889 | | E(DIHE)=658.524 E(IMPR)=94.295 E(VDW )=522.276 E(ELEC)=-15245.073 | | E(HARM)=19.739 E(CDIH)=0.949 E(NCS )=0.000 E(NOE )=8.988 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0001 ----------------------- | Etotal =-13417.026 grad(E)=2.849 E(BOND)=313.950 E(ANGL)=212.662 | | E(DIHE)=658.336 E(IMPR)=94.435 E(VDW )=523.586 E(ELEC)=-15250.809 | | E(HARM)=20.885 E(CDIH)=0.948 E(NCS )=0.000 E(NOE )=8.981 | | 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= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-13446.944 grad(E)=2.897 E(BOND)=318.140 E(ANGL)=220.563 | | E(DIHE)=656.767 E(IMPR)=95.131 E(VDW )=534.753 E(ELEC)=-15314.739 | | E(HARM)=32.475 E(CDIH)=1.501 E(NCS )=0.000 E(NOE )=8.465 | | 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= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-13447.524 grad(E)=2.528 E(BOND)=314.525 E(ANGL)=218.852 | | E(DIHE)=656.954 E(IMPR)=95.020 E(VDW )=533.315 E(ELEC)=-15306.955 | | E(HARM)=30.892 E(CDIH)=1.359 E(NCS )=0.000 E(NOE )=8.515 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-13474.113 grad(E)=2.321 E(BOND)=315.608 E(ANGL)=223.101 | | E(DIHE)=655.763 E(IMPR)=94.588 E(VDW )=539.172 E(ELEC)=-15351.914 | | E(HARM)=39.837 E(CDIH)=1.808 E(NCS )=0.000 E(NOE )=7.924 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0001 ----------------------- | Etotal =-13474.425 grad(E)=2.580 E(BOND)=317.873 E(ANGL)=224.115 | | E(DIHE)=655.624 E(IMPR)=94.570 E(VDW )=539.928 E(ELEC)=-15357.359 | | E(HARM)=41.025 E(CDIH)=1.939 E(NCS )=0.000 E(NOE )=7.862 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0006 ----------------------- | Etotal =-13505.650 grad(E)=2.465 E(BOND)=312.000 E(ANGL)=224.937 | | E(DIHE)=654.116 E(IMPR)=93.732 E(VDW )=546.317 E(ELEC)=-15398.904 | | E(HARM)=52.521 E(CDIH)=2.335 E(NCS )=0.000 E(NOE )=7.295 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0001 ----------------------- | Etotal =-13506.510 grad(E)=2.898 E(BOND)=314.496 E(ANGL)=226.160 | | E(DIHE)=653.834 E(IMPR)=93.657 E(VDW )=547.671 E(ELEC)=-15407.075 | | E(HARM)=55.014 E(CDIH)=2.517 E(NCS )=0.000 E(NOE )=7.216 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 462283 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 22 ------ stepsize= 0.0005 ----------------------- | Etotal =-13539.021 grad(E)=2.491 E(BOND)=310.019 E(ANGL)=231.901 | | E(DIHE)=652.619 E(IMPR)=92.480 E(VDW )=559.836 E(ELEC)=-15466.055 | | E(HARM)=71.046 E(CDIH)=2.188 E(NCS )=0.000 E(NOE )=6.944 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0000 ----------------------- | Etotal =-13539.025 grad(E)=2.519 E(BOND)=310.225 E(ANGL)=232.043 | | E(DIHE)=652.606 E(IMPR)=92.473 E(VDW )=559.985 E(ELEC)=-15466.741 | | E(HARM)=71.249 E(CDIH)=2.192 E(NCS )=0.000 E(NOE )=6.943 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0005 ----------------------- | Etotal =-13563.581 grad(E)=2.311 E(BOND)=309.603 E(ANGL)=232.065 | | E(DIHE)=651.909 E(IMPR)=91.805 E(VDW )=570.581 E(ELEC)=-15512.557 | | E(HARM)=84.448 E(CDIH)=1.521 E(NCS )=0.000 E(NOE )=7.044 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-13563.585 grad(E)=2.338 E(BOND)=309.817 E(ANGL)=232.110 | | E(DIHE)=651.900 E(IMPR)=91.800 E(VDW )=570.715 E(ELEC)=-15513.117 | | E(HARM)=84.619 E(CDIH)=1.523 E(NCS )=0.000 E(NOE )=7.047 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-13587.074 grad(E)=2.317 E(BOND)=310.978 E(ANGL)=224.154 | | E(DIHE)=651.070 E(IMPR)=91.348 E(VDW )=579.051 E(ELEC)=-15548.616 | | E(HARM)=96.406 E(CDIH)=1.358 E(NCS )=0.000 E(NOE )=7.176 | | 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= 27 ------ stepsize= 0.0001 ----------------------- | Etotal =-13587.430 grad(E)=2.609 E(BOND)=313.248 E(ANGL)=223.619 | | E(DIHE)=650.958 E(IMPR)=91.315 E(VDW )=580.259 E(ELEC)=-15553.590 | | E(HARM)=98.153 E(CDIH)=1.403 E(NCS )=0.000 E(NOE )=7.205 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0005 ----------------------- | Etotal =-13616.351 grad(E)=2.118 E(BOND)=318.031 E(ANGL)=219.169 | | E(DIHE)=649.953 E(IMPR)=90.603 E(VDW )=589.667 E(ELEC)=-15604.465 | | E(HARM)=111.959 E(CDIH)=1.349 E(NCS )=0.000 E(NOE )=7.384 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0001 ----------------------- | Etotal =-13617.623 grad(E)=2.557 E(BOND)=323.570 E(ANGL)=219.365 | | E(DIHE)=649.701 E(IMPR)=90.499 E(VDW )=592.239 E(ELEC)=-15617.731 | | E(HARM)=115.802 E(CDIH)=1.472 E(NCS )=0.000 E(NOE )=7.461 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0006 ----------------------- | Etotal =-13641.082 grad(E)=2.727 E(BOND)=334.656 E(ANGL)=218.024 | | E(DIHE)=648.691 E(IMPR)=90.088 E(VDW )=600.989 E(ELEC)=-15675.915 | | E(HARM)=133.139 E(CDIH)=1.330 E(NCS )=0.000 E(NOE )=7.917 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= -0.0001 ----------------------- | Etotal =-13641.927 grad(E)=2.278 E(BOND)=329.478 E(ANGL)=217.470 | | E(DIHE)=648.844 E(IMPR)=90.099 E(VDW )=599.527 E(ELEC)=-15666.709 | | E(HARM)=130.256 E(CDIH)=1.284 E(NCS )=0.000 E(NOE )=7.823 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0005 ----------------------- | Etotal =-13661.468 grad(E)=2.201 E(BOND)=324.767 E(ANGL)=215.301 | | E(DIHE)=647.758 E(IMPR)=89.807 E(VDW )=603.699 E(ELEC)=-15693.552 | | E(HARM)=141.594 E(CDIH)=1.037 E(NCS )=0.000 E(NOE )=8.121 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0000 ----------------------- | Etotal =-13661.471 grad(E)=2.230 E(BOND)=324.903 E(ANGL)=215.314 | | E(DIHE)=647.744 E(IMPR)=89.806 E(VDW )=603.759 E(ELEC)=-15693.913 | | E(HARM)=141.753 E(CDIH)=1.037 E(NCS )=0.000 E(NOE )=8.126 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0005 ----------------------- | Etotal =-13683.461 grad(E)=1.876 E(BOND)=316.895 E(ANGL)=218.658 | | E(DIHE)=646.529 E(IMPR)=89.882 E(VDW )=608.077 E(ELEC)=-15725.673 | | E(HARM)=152.501 E(CDIH)=1.296 E(NCS )=0.000 E(NOE )=8.373 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0001 ----------------------- | Etotal =-13684.134 grad(E)=2.205 E(BOND)=317.931 E(ANGL)=220.093 | | E(DIHE)=646.284 E(IMPR)=89.957 E(VDW )=609.069 E(ELEC)=-15732.296 | | E(HARM)=154.867 E(CDIH)=1.516 E(NCS )=0.000 E(NOE )=8.446 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 462748 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 36 ------ stepsize= 0.0007 ----------------------- | Etotal =-13702.111 grad(E)=2.580 E(BOND)=314.384 E(ANGL)=224.204 | | E(DIHE)=645.521 E(IMPR)=90.797 E(VDW )=614.184 E(ELEC)=-15769.189 | | E(HARM)=167.432 E(CDIH)=1.839 E(NCS )=0.000 E(NOE )=8.716 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= -0.0001 ----------------------- | Etotal =-13702.769 grad(E)=2.149 E(BOND)=312.277 E(ANGL)=222.976 | | E(DIHE)=645.637 E(IMPR)=90.626 E(VDW )=613.296 E(ELEC)=-15763.330 | | E(HARM)=165.342 E(CDIH)=1.750 E(NCS )=0.000 E(NOE )=8.658 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0006 ----------------------- | Etotal =-13722.950 grad(E)=1.887 E(BOND)=308.744 E(ANGL)=225.070 | | E(DIHE)=644.608 E(IMPR)=91.841 E(VDW )=615.411 E(ELEC)=-15794.198 | | E(HARM)=175.374 E(CDIH)=1.486 E(NCS )=0.000 E(NOE )=8.714 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0001 ----------------------- | Etotal =-13723.331 grad(E)=2.153 E(BOND)=310.205 E(ANGL)=225.958 | | E(DIHE)=644.449 E(IMPR)=92.061 E(VDW )=615.825 E(ELEC)=-15799.102 | | E(HARM)=177.056 E(CDIH)=1.480 E(NCS )=0.000 E(NOE )=8.736 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0006 ----------------------- | Etotal =-13740.421 grad(E)=2.224 E(BOND)=322.576 E(ANGL)=236.193 | | E(DIHE)=643.012 E(IMPR)=93.906 E(VDW )=615.894 E(ELEC)=-15851.023 | | E(HARM)=188.683 E(CDIH)=1.669 E(NCS )=0.000 E(NOE )=8.669 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4749 atoms have been selected out of 4749 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4749 atoms have been selected out of 4749 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4749 atoms have been selected out of 4749 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 4749 atoms have been selected out of 4749 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 4749 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 4749 atoms have been selected out of 4749 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 4749 atoms have been selected out of 4749 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1873 atoms have been selected out of 4749 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4749 atoms have been selected out of 4749 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4749 atoms have been selected out of 4749 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4749 atoms have been selected out of 4749 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= 14247 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 26.47676 0.05499 -16.12545 velocity [A/ps] : 0.00720 -0.00894 -0.01472 ang. mom. [amu A/ps] : -67767.50476 -13966.29877 -70156.28168 kin. ener. [Kcal/mol] : 0.09887 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 26.47676 0.05499 -16.12545 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)=-12558.936 E(kin)=1370.168 temperature=96.792 | | Etotal =-13929.104 grad(E)=2.309 E(BOND)=322.576 E(ANGL)=236.193 | | E(DIHE)=643.012 E(IMPR)=93.906 E(VDW )=615.894 E(ELEC)=-15851.023 | | E(HARM)=0.000 E(CDIH)=1.669 E(NCS )=0.000 E(NOE )=8.669 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 463392 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-11221.208 E(kin)=1257.683 temperature=88.846 | | Etotal =-12478.891 grad(E)=16.312 E(BOND)=763.222 E(ANGL)=529.543 | | E(DIHE)=644.367 E(IMPR)=113.143 E(VDW )=582.668 E(ELEC)=-15580.734 | | E(HARM)=458.899 E(CDIH)=1.988 E(NCS )=0.000 E(NOE )=8.014 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-11719.586 E(kin)=1200.328 temperature=84.794 | | Etotal =-12919.913 grad(E)=13.447 E(BOND)=589.552 E(ANGL)=462.241 | | E(DIHE)=641.308 E(IMPR)=103.216 E(VDW )=648.374 E(ELEC)=-15736.261 | | E(HARM)=358.330 E(CDIH)=2.161 E(NCS )=0.000 E(NOE )=11.166 | | 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 50 steps ----------------------- | E(kin)+E(total)=421.436 E(kin)=143.120 temperature=10.110 | | Etotal =339.694 grad(E)=2.312 E(BOND)=76.404 E(ANGL)=69.308 | | E(DIHE)=1.864 E(IMPR)=6.101 E(VDW )=35.172 E(ELEC)=100.710 | | E(HARM)=161.778 E(CDIH)=0.760 E(NCS )=0.000 E(NOE )=1.399 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 463847 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 463905 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 463770 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-11404.022 E(kin)=1412.236 temperature=99.764 | | Etotal =-12816.257 grad(E)=15.720 E(BOND)=585.311 E(ANGL)=560.618 | | E(DIHE)=637.830 E(IMPR)=113.313 E(VDW )=655.310 E(ELEC)=-15792.263 | | E(HARM)=414.340 E(CDIH)=2.331 E(NCS )=0.000 E(NOE )=6.952 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11285.954 E(kin)=1451.525 temperature=102.540 | | Etotal =-12737.479 grad(E)=14.700 E(BOND)=626.450 E(ANGL)=514.390 | | E(DIHE)=640.175 E(IMPR)=113.882 E(VDW )=614.439 E(ELEC)=-15709.596 | | E(HARM)=450.251 E(CDIH)=2.883 E(NCS )=0.000 E(NOE )=9.647 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=64.648 E(kin)=94.226 temperature=6.656 | | Etotal =115.133 grad(E)=1.501 E(BOND)=64.127 E(ANGL)=49.762 | | E(DIHE)=1.768 E(IMPR)=1.480 E(VDW )=19.521 E(ELEC)=83.004 | | E(HARM)=21.949 E(CDIH)=1.348 E(NCS )=0.000 E(NOE )=1.723 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-11502.770 E(kin)=1325.926 temperature=93.667 | | Etotal =-12828.696 grad(E)=14.073 E(BOND)=608.001 E(ANGL)=488.315 | | E(DIHE)=640.742 E(IMPR)=108.549 E(VDW )=631.406 E(ELEC)=-15722.929 | | E(HARM)=404.291 E(CDIH)=2.522 E(NCS )=0.000 E(NOE )=10.406 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=371.353 E(kin)=174.516 temperature=12.328 | | Etotal =269.526 grad(E)=2.047 E(BOND)=72.906 E(ANGL)=65.725 | | E(DIHE)=1.903 E(IMPR)=6.939 E(VDW )=33.121 E(ELEC)=93.241 | | E(HARM)=124.255 E(CDIH)=1.152 E(NCS )=0.000 E(NOE )=1.744 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 463591 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 463509 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-11354.847 E(kin)=1477.884 temperature=104.402 | | Etotal =-12832.731 grad(E)=13.785 E(BOND)=589.105 E(ANGL)=458.840 | | E(DIHE)=645.701 E(IMPR)=110.144 E(VDW )=614.997 E(ELEC)=-15703.489 | | E(HARM)=437.758 E(CDIH)=2.731 E(NCS )=0.000 E(NOE )=11.481 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11389.923 E(kin)=1409.180 temperature=99.548 | | Etotal =-12799.103 grad(E)=14.366 E(BOND)=615.364 E(ANGL)=497.933 | | E(DIHE)=640.144 E(IMPR)=109.257 E(VDW )=666.815 E(ELEC)=-15766.223 | | E(HARM)=423.437 E(CDIH)=2.779 E(NCS )=0.000 E(NOE )=11.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.467 E(kin)=78.235 temperature=5.527 | | Etotal =77.590 grad(E)=1.278 E(BOND)=57.757 E(ANGL)=36.067 | | E(DIHE)=2.071 E(IMPR)=1.972 E(VDW )=18.879 E(ELEC)=25.930 | | E(HARM)=9.171 E(CDIH)=0.676 E(NCS )=0.000 E(NOE )=1.854 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11465.154 E(kin)=1353.677 temperature=95.627 | | Etotal =-12818.832 grad(E)=14.171 E(BOND)=610.456 E(ANGL)=491.521 | | E(DIHE)=640.543 E(IMPR)=108.785 E(VDW )=643.209 E(ELEC)=-15737.360 | | E(HARM)=410.673 E(CDIH)=2.608 E(NCS )=0.000 E(NOE )=10.734 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=308.045 E(kin)=154.546 temperature=10.918 | | Etotal =225.013 grad(E)=1.832 E(BOND)=68.319 E(ANGL)=57.741 | | E(DIHE)=1.981 E(IMPR)=5.788 E(VDW )=33.597 E(ELEC)=80.228 | | E(HARM)=101.992 E(CDIH)=1.026 E(NCS )=0.000 E(NOE )=1.841 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 463380 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 463423 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11403.603 E(kin)=1368.297 temperature=96.660 | | Etotal =-12771.900 grad(E)=14.726 E(BOND)=634.345 E(ANGL)=476.111 | | E(DIHE)=647.345 E(IMPR)=109.344 E(VDW )=639.828 E(ELEC)=-15725.666 | | E(HARM)=432.224 E(CDIH)=3.055 E(NCS )=0.000 E(NOE )=11.514 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11389.816 E(kin)=1422.613 temperature=100.497 | | Etotal =-12812.429 grad(E)=14.393 E(BOND)=606.115 E(ANGL)=488.606 | | E(DIHE)=647.315 E(IMPR)=114.585 E(VDW )=620.923 E(ELEC)=-15732.859 | | E(HARM)=429.814 E(CDIH)=2.776 E(NCS )=0.000 E(NOE )=10.296 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.066 E(kin)=55.964 temperature=3.953 | | Etotal =52.349 grad(E)=0.733 E(BOND)=42.872 E(ANGL)=25.497 | | E(DIHE)=0.916 E(IMPR)=1.993 E(VDW )=16.036 E(ELEC)=19.610 | | E(HARM)=6.487 E(CDIH)=0.793 E(NCS )=0.000 E(NOE )=1.194 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11446.320 E(kin)=1370.911 temperature=96.845 | | Etotal =-12817.231 grad(E)=14.226 E(BOND)=609.371 E(ANGL)=490.792 | | E(DIHE)=642.236 E(IMPR)=110.235 E(VDW )=637.638 E(ELEC)=-15736.235 | | E(HARM)=415.458 E(CDIH)=2.650 E(NCS )=0.000 E(NOE )=10.625 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=268.841 E(kin)=139.955 temperature=9.887 | | Etotal =196.637 grad(E)=1.631 E(BOND)=62.958 E(ANGL)=51.620 | | E(DIHE)=3.428 E(IMPR)=5.695 E(VDW )=31.686 E(ELEC)=70.195 | | E(HARM)=88.775 E(CDIH)=0.975 E(NCS )=0.000 E(NOE )=1.713 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 26.47314 0.05307 -16.12851 velocity [A/ps] : -0.03955 0.00985 -0.01108 ang. mom. [amu A/ps] : 43585.19176 -63235.85854 -97704.49816 kin. ener. [Kcal/mol] : 0.50627 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: 4749 atoms have been selected out of 4749 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4749 atoms have been selected out of 4749 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4749 atoms have been selected out of 4749 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1873 atoms have been selected out of 4749 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4749 atoms have been selected out of 4749 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4749 atoms have been selected out of 4749 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4749 atoms have been selected out of 4749 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= 14247 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 26.47314 0.05307 -16.12851 velocity [A/ps] : 0.03999 0.00451 0.01772 ang. mom. [amu A/ps] : -52613.69784 -65458.82418 -31837.12966 kin. ener. [Kcal/mol] : 0.54856 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 26.47314 0.05307 -16.12851 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)=-10375.727 E(kin)=2828.397 temperature=199.805 | | Etotal =-13204.124 grad(E)=14.398 E(BOND)=634.345 E(ANGL)=476.111 | | E(DIHE)=647.345 E(IMPR)=109.344 E(VDW )=639.828 E(ELEC)=-15725.666 | | E(HARM)=0.000 E(CDIH)=3.055 E(NCS )=0.000 E(NOE )=11.514 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 463447 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 463523 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-8517.785 E(kin)=2656.146 temperature=187.637 | | Etotal =-11173.931 grad(E)=23.596 E(BOND)=1203.697 E(ANGL)=857.987 | | E(DIHE)=644.914 E(IMPR)=124.246 E(VDW )=566.478 E(ELEC)=-15420.567 | | E(HARM)=826.219 E(CDIH)=4.079 E(NCS )=0.000 E(NOE )=19.017 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9251.241 E(kin)=2527.417 temperature=178.543 | | Etotal =-11778.658 grad(E)=21.215 E(BOND)=1008.751 E(ANGL)=753.117 | | E(DIHE)=645.833 E(IMPR)=117.617 E(VDW )=658.689 E(ELEC)=-15634.023 | | E(HARM)=652.829 E(CDIH)=3.972 E(NCS )=0.000 E(NOE )=14.557 | | 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)=591.957 E(kin)=169.465 temperature=11.971 | | Etotal =492.695 grad(E)=1.786 E(BOND)=99.982 E(ANGL)=86.563 | | E(DIHE)=2.816 E(IMPR)=3.747 E(VDW )=60.705 E(ELEC)=136.752 | | E(HARM)=279.358 E(CDIH)=0.984 E(NCS )=0.000 E(NOE )=3.568 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 463974 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464257 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-8558.532 E(kin)=2835.182 temperature=200.285 | | Etotal =-11393.714 grad(E)=23.710 E(BOND)=1078.128 E(ANGL)=881.519 | | E(DIHE)=644.784 E(IMPR)=130.453 E(VDW )=682.661 E(ELEC)=-15576.604 | | E(HARM)=750.716 E(CDIH)=3.081 E(NCS )=0.000 E(NOE )=11.549 | | 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)=-8502.167 E(kin)=2843.791 temperature=200.893 | | Etotal =-11345.958 grad(E)=22.787 E(BOND)=1104.927 E(ANGL)=852.935 | | E(DIHE)=645.500 E(IMPR)=129.739 E(VDW )=664.327 E(ELEC)=-15537.740 | | E(HARM)=774.431 E(CDIH)=4.063 E(NCS )=0.000 E(NOE )=15.860 | | 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)=23.328 E(kin)=91.063 temperature=6.433 | | Etotal =93.113 grad(E)=0.901 E(BOND)=64.086 E(ANGL)=50.107 | | E(DIHE)=1.858 E(IMPR)=3.549 E(VDW )=41.621 E(ELEC)=56.915 | | E(HARM)=14.961 E(CDIH)=0.780 E(NCS )=0.000 E(NOE )=2.008 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8876.704 E(kin)=2685.604 temperature=189.718 | | Etotal =-11562.308 grad(E)=22.001 E(BOND)=1056.839 E(ANGL)=803.026 | | E(DIHE)=645.666 E(IMPR)=123.678 E(VDW )=661.508 E(ELEC)=-15585.881 | | E(HARM)=713.630 E(CDIH)=4.018 E(NCS )=0.000 E(NOE )=15.209 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=561.922 E(kin)=208.635 temperature=14.739 | | Etotal =415.351 grad(E)=1.619 E(BOND)=96.769 E(ANGL)=86.561 | | E(DIHE)=2.391 E(IMPR)=7.075 E(VDW )=52.122 E(ELEC)=115.272 | | E(HARM)=206.952 E(CDIH)=0.889 E(NCS )=0.000 E(NOE )=2.967 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 464043 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 463946 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 463956 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-8567.998 E(kin)=2840.723 temperature=200.676 | | Etotal =-11408.721 grad(E)=22.428 E(BOND)=1068.277 E(ANGL)=811.405 | | E(DIHE)=652.183 E(IMPR)=128.273 E(VDW )=620.256 E(ELEC)=-15460.872 | | E(HARM)=754.727 E(CDIH)=4.357 E(NCS )=0.000 E(NOE )=12.673 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8591.355 E(kin)=2831.586 temperature=200.031 | | Etotal =-11422.941 grad(E)=22.575 E(BOND)=1089.466 E(ANGL)=817.957 | | E(DIHE)=647.834 E(IMPR)=124.119 E(VDW )=648.761 E(ELEC)=-15509.779 | | E(HARM)=740.774 E(CDIH)=3.573 E(NCS )=0.000 E(NOE )=14.354 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.065 E(kin)=77.560 temperature=5.479 | | Etotal =76.384 grad(E)=0.865 E(BOND)=55.929 E(ANGL)=39.746 | | E(DIHE)=2.824 E(IMPR)=2.842 E(VDW )=22.127 E(ELEC)=36.227 | | E(HARM)=10.630 E(CDIH)=0.822 E(NCS )=0.000 E(NOE )=1.332 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8781.588 E(kin)=2734.264 temperature=193.156 | | Etotal =-11515.852 grad(E)=22.192 E(BOND)=1067.715 E(ANGL)=808.003 | | E(DIHE)=646.389 E(IMPR)=123.825 E(VDW )=657.259 E(ELEC)=-15560.514 | | E(HARM)=722.678 E(CDIH)=3.869 E(NCS )=0.000 E(NOE )=14.924 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=478.210 E(kin)=189.103 temperature=13.359 | | Etotal =348.242 grad(E)=1.439 E(BOND)=86.730 E(ANGL)=74.642 | | E(DIHE)=2.741 E(IMPR)=6.009 E(VDW )=44.838 E(ELEC)=102.874 | | E(HARM)=169.571 E(CDIH)=0.892 E(NCS )=0.000 E(NOE )=2.574 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 463895 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 463864 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8633.120 E(kin)=2917.471 temperature=206.098 | | Etotal =-11550.590 grad(E)=21.653 E(BOND)=1073.449 E(ANGL)=762.038 | | E(DIHE)=642.319 E(IMPR)=127.174 E(VDW )=648.330 E(ELEC)=-15548.881 | | E(HARM)=726.648 E(CDIH)=4.416 E(NCS )=0.000 E(NOE )=13.916 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8594.605 E(kin)=2844.093 temperature=200.914 | | Etotal =-11438.697 grad(E)=22.575 E(BOND)=1090.244 E(ANGL)=812.493 | | E(DIHE)=647.898 E(IMPR)=130.368 E(VDW )=651.853 E(ELEC)=-15536.240 | | E(HARM)=745.316 E(CDIH)=3.850 E(NCS )=0.000 E(NOE )=15.521 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.418 E(kin)=59.734 temperature=4.220 | | Etotal =62.253 grad(E)=0.655 E(BOND)=47.204 E(ANGL)=31.959 | | E(DIHE)=2.590 E(IMPR)=3.432 E(VDW )=13.977 E(ELEC)=39.391 | | E(HARM)=9.200 E(CDIH)=0.940 E(NCS )=0.000 E(NOE )=3.449 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8734.842 E(kin)=2761.722 temperature=195.095 | | Etotal =-11496.563 grad(E)=22.288 E(BOND)=1073.347 E(ANGL)=809.126 | | E(DIHE)=646.766 E(IMPR)=125.460 E(VDW )=655.908 E(ELEC)=-15554.445 | | E(HARM)=728.337 E(CDIH)=3.865 E(NCS )=0.000 E(NOE )=15.073 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=422.118 E(kin)=173.129 temperature=12.230 | | Etotal =305.023 grad(E)=1.299 E(BOND)=79.333 E(ANGL)=66.616 | | E(DIHE)=2.782 E(IMPR)=6.168 E(VDW )=39.524 E(ELEC)=91.846 | | E(HARM)=147.251 E(CDIH)=0.905 E(NCS )=0.000 E(NOE )=2.830 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 26.47661 0.05037 -16.12660 velocity [A/ps] : -0.01727 -0.02110 0.00405 ang. mom. [amu A/ps] : -10440.64206 104300.08467 141100.64637 kin. ener. [Kcal/mol] : 0.21560 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: 4749 atoms have been selected out of 4749 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4749 atoms have been selected out of 4749 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4749 atoms have been selected out of 4749 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1873 atoms have been selected out of 4749 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4749 atoms have been selected out of 4749 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4749 atoms have been selected out of 4749 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4749 atoms have been selected out of 4749 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= 14247 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 26.47661 0.05037 -16.12660 velocity [A/ps] : -0.00955 0.00264 -0.01476 ang. mom. [amu A/ps] : 147304.97169 72803.73394 -35760.37911 kin. ener. [Kcal/mol] : 0.08966 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 26.47661 0.05037 -16.12660 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)=-7970.047 E(kin)=4307.192 temperature=304.271 | | Etotal =-12277.239 grad(E)=21.283 E(BOND)=1073.449 E(ANGL)=762.038 | | E(DIHE)=642.319 E(IMPR)=127.174 E(VDW )=648.330 E(ELEC)=-15548.881 | | E(HARM)=0.000 E(CDIH)=4.416 E(NCS )=0.000 E(NOE )=13.916 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 463765 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464046 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-5590.948 E(kin)=4080.311 temperature=288.244 | | Etotal =-9671.260 grad(E)=29.429 E(BOND)=1719.752 E(ANGL)=1187.792 | | E(DIHE)=637.618 E(IMPR)=148.178 E(VDW )=541.131 E(ELEC)=-15137.174 | | E(HARM)=1209.534 E(CDIH)=6.118 E(NCS )=0.000 E(NOE )=15.791 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6580.102 E(kin)=3855.888 temperature=272.390 | | Etotal =-10435.990 grad(E)=27.172 E(BOND)=1473.436 E(ANGL)=1074.762 | | E(DIHE)=641.632 E(IMPR)=138.103 E(VDW )=663.632 E(ELEC)=-15382.383 | | E(HARM)=932.226 E(CDIH)=5.831 E(NCS )=0.000 E(NOE )=16.771 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=791.711 E(kin)=203.820 temperature=14.398 | | Etotal =689.988 grad(E)=1.750 E(BOND)=126.001 E(ANGL)=105.908 | | E(DIHE)=1.900 E(IMPR)=4.745 E(VDW )=80.500 E(ELEC)=180.110 | | E(HARM)=402.445 E(CDIH)=1.630 E(NCS )=0.000 E(NOE )=2.734 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 464001 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464267 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464337 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-5692.764 E(kin)=4249.104 temperature=300.168 | | Etotal =-9941.868 grad(E)=29.782 E(BOND)=1639.739 E(ANGL)=1227.713 | | E(DIHE)=650.452 E(IMPR)=144.405 E(VDW )=737.481 E(ELEC)=-15414.253 | | E(HARM)=1048.332 E(CDIH)=6.981 E(NCS )=0.000 E(NOE )=17.283 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5597.070 E(kin)=4269.893 temperature=301.637 | | Etotal =-9866.963 grad(E)=28.876 E(BOND)=1607.146 E(ANGL)=1175.886 | | E(DIHE)=645.504 E(IMPR)=142.645 E(VDW )=615.268 E(ELEC)=-15180.037 | | E(HARM)=1102.611 E(CDIH)=5.378 E(NCS )=0.000 E(NOE )=18.637 | | 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)=38.207 E(kin)=94.585 temperature=6.682 | | Etotal =107.141 grad(E)=0.882 E(BOND)=59.562 E(ANGL)=67.418 | | E(DIHE)=4.777 E(IMPR)=4.766 E(VDW )=49.949 E(ELEC)=92.255 | | E(HARM)=34.924 E(CDIH)=1.974 E(NCS )=0.000 E(NOE )=3.488 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-6088.586 E(kin)=4062.891 temperature=287.013 | | Etotal =-10151.477 grad(E)=28.024 E(BOND)=1540.291 E(ANGL)=1125.324 | | E(DIHE)=643.568 E(IMPR)=140.374 E(VDW )=639.450 E(ELEC)=-15281.210 | | E(HARM)=1017.418 E(CDIH)=5.604 E(NCS )=0.000 E(NOE )=17.704 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=745.467 E(kin)=260.949 temperature=18.434 | | Etotal =569.850 grad(E)=1.627 E(BOND)=119.086 E(ANGL)=102.164 | | E(DIHE)=4.119 E(IMPR)=5.270 E(VDW )=71.220 E(ELEC)=175.246 | | E(HARM)=298.075 E(CDIH)=1.824 E(NCS )=0.000 E(NOE )=3.270 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 464322 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 463948 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-5726.792 E(kin)=4215.716 temperature=297.809 | | Etotal =-9942.508 grad(E)=28.921 E(BOND)=1621.398 E(ANGL)=1135.879 | | E(DIHE)=662.154 E(IMPR)=143.856 E(VDW )=619.467 E(ELEC)=-15269.478 | | E(HARM)=1117.922 E(CDIH)=4.234 E(NCS )=0.000 E(NOE )=22.060 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5742.242 E(kin)=4249.535 temperature=300.198 | | Etotal =-9991.777 grad(E)=28.594 E(BOND)=1586.693 E(ANGL)=1153.149 | | E(DIHE)=659.510 E(IMPR)=137.498 E(VDW )=651.639 E(ELEC)=-15282.271 | | E(HARM)=1079.856 E(CDIH)=6.234 E(NCS )=0.000 E(NOE )=15.915 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.221 E(kin)=74.238 temperature=5.244 | | Etotal =72.696 grad(E)=0.683 E(BOND)=59.796 E(ANGL)=53.440 | | E(DIHE)=5.159 E(IMPR)=5.219 E(VDW )=60.550 E(ELEC)=47.943 | | E(HARM)=23.272 E(CDIH)=3.193 E(NCS )=0.000 E(NOE )=4.471 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5973.138 E(kin)=4125.106 temperature=291.408 | | Etotal =-10098.243 grad(E)=28.214 E(BOND)=1555.758 E(ANGL)=1134.599 | | E(DIHE)=648.882 E(IMPR)=139.415 E(VDW )=643.513 E(ELEC)=-15281.564 | | E(HARM)=1038.231 E(CDIH)=5.814 E(NCS )=0.000 E(NOE )=17.108 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=630.267 E(kin)=234.467 temperature=16.563 | | Etotal =473.197 grad(E)=1.411 E(BOND)=105.474 E(ANGL)=89.902 | | E(DIHE)=8.756 E(IMPR)=5.425 E(VDW )=68.093 E(ELEC)=145.742 | | E(HARM)=245.518 E(CDIH)=2.388 E(NCS )=0.000 E(NOE )=3.808 | | 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 463701 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 463740 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 463691 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5731.144 E(kin)=4381.065 temperature=309.490 | | Etotal =-10112.209 grad(E)=27.309 E(BOND)=1496.386 E(ANGL)=1147.463 | | E(DIHE)=656.676 E(IMPR)=150.888 E(VDW )=649.806 E(ELEC)=-15265.732 | | E(HARM)=1029.126 E(CDIH)=2.110 E(NCS )=0.000 E(NOE )=21.068 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-5720.517 E(kin)=4250.596 temperature=300.273 | | Etotal =-9971.112 grad(E)=28.573 E(BOND)=1581.582 E(ANGL)=1168.462 | | E(DIHE)=658.966 E(IMPR)=143.456 E(VDW )=664.508 E(ELEC)=-15282.553 | | E(HARM)=1066.124 E(CDIH)=6.122 E(NCS )=0.000 E(NOE )=22.219 | | 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)=14.938 E(kin)=66.882 temperature=4.725 | | Etotal =67.509 grad(E)=0.689 E(BOND)=52.981 E(ANGL)=47.940 | | E(DIHE)=2.092 E(IMPR)=3.143 E(VDW )=15.766 E(ELEC)=34.903 | | E(HARM)=34.820 E(CDIH)=1.663 E(NCS )=0.000 E(NOE )=2.101 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-5909.983 E(kin)=4156.478 temperature=293.625 | | Etotal =-10066.461 grad(E)=28.304 E(BOND)=1562.214 E(ANGL)=1143.065 | | E(DIHE)=651.403 E(IMPR)=140.425 E(VDW )=648.762 E(ELEC)=-15281.811 | | E(HARM)=1045.204 E(CDIH)=5.891 E(NCS )=0.000 E(NOE )=18.386 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=556.731 E(kin)=212.843 temperature=15.036 | | Etotal =414.857 grad(E)=1.279 E(BOND)=95.762 E(ANGL)=82.772 | | E(DIHE)=8.812 E(IMPR)=5.254 E(VDW )=60.185 E(ELEC)=127.417 | | E(HARM)=213.678 E(CDIH)=2.233 E(NCS )=0.000 E(NOE )=4.108 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 26.47749 0.05383 -16.12291 velocity [A/ps] : -0.01542 -0.01737 -0.01258 ang. mom. [amu A/ps] : 86275.67962 -4274.44393 -69106.49202 kin. ener. [Kcal/mol] : 0.19800 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: 4749 atoms have been selected out of 4749 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4749 atoms have been selected out of 4749 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4749 atoms have been selected out of 4749 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1873 atoms have been selected out of 4749 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4749 atoms have been selected out of 4749 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4749 atoms have been selected out of 4749 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4749 atoms have been selected out of 4749 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= 14247 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 26.47749 0.05383 -16.12291 velocity [A/ps] : 0.01991 0.00694 0.01182 ang. mom. [amu A/ps] : 53301.94386 99859.12439 97171.05986 kin. ener. [Kcal/mol] : 0.16580 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 26.47749 0.05383 -16.12291 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)=-5496.541 E(kin)=5644.795 temperature=398.763 | | Etotal =-11141.335 grad(E)=26.806 E(BOND)=1496.386 E(ANGL)=1147.463 | | E(DIHE)=656.676 E(IMPR)=150.888 E(VDW )=649.806 E(ELEC)=-15265.732 | | E(HARM)=0.000 E(CDIH)=2.110 E(NCS )=0.000 E(NOE )=21.068 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 463814 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464147 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-2661.610 E(kin)=5477.507 temperature=386.946 | | Etotal =-8139.117 grad(E)=34.682 E(BOND)=2184.889 E(ANGL)=1549.321 | | E(DIHE)=659.673 E(IMPR)=165.839 E(VDW )=504.931 E(ELEC)=-14785.145 | | E(HARM)=1554.675 E(CDIH)=5.489 E(NCS )=0.000 E(NOE )=21.210 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3875.968 E(kin)=5198.204 temperature=367.215 | | Etotal =-9074.172 grad(E)=32.172 E(BOND)=1925.699 E(ANGL)=1389.116 | | E(DIHE)=661.578 E(IMPR)=158.733 E(VDW )=638.890 E(ELEC)=-15055.329 | | E(HARM)=1179.563 E(CDIH)=6.989 E(NCS )=0.000 E(NOE )=20.588 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=941.737 E(kin)=227.537 temperature=16.074 | | Etotal =839.301 grad(E)=1.840 E(BOND)=150.877 E(ANGL)=105.067 | | E(DIHE)=2.516 E(IMPR)=7.177 E(VDW )=86.417 E(ELEC)=202.575 | | E(HARM)=516.887 E(CDIH)=2.615 E(NCS )=0.000 E(NOE )=2.245 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 464548 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464832 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465094 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-2782.338 E(kin)=5649.035 temperature=399.063 | | Etotal =-8431.374 grad(E)=34.318 E(BOND)=2112.293 E(ANGL)=1604.034 | | E(DIHE)=652.856 E(IMPR)=166.672 E(VDW )=708.731 E(ELEC)=-15125.961 | | E(HARM)=1423.696 E(CDIH)=7.820 E(NCS )=0.000 E(NOE )=18.486 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2709.559 E(kin)=5686.215 temperature=401.689 | | Etotal =-8395.774 grad(E)=33.961 E(BOND)=2104.148 E(ANGL)=1527.253 | | E(DIHE)=652.127 E(IMPR)=164.094 E(VDW )=597.113 E(ELEC)=-14875.161 | | E(HARM)=1408.670 E(CDIH)=7.449 E(NCS )=0.000 E(NOE )=18.533 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=55.959 E(kin)=88.246 temperature=6.234 | | Etotal =103.623 grad(E)=0.856 E(BOND)=72.744 E(ANGL)=64.338 | | E(DIHE)=5.035 E(IMPR)=2.322 E(VDW )=69.304 E(ELEC)=116.996 | | E(HARM)=48.165 E(CDIH)=2.244 E(NCS )=0.000 E(NOE )=2.711 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3292.764 E(kin)=5442.209 temperature=384.452 | | Etotal =-8734.973 grad(E)=33.066 E(BOND)=2014.924 E(ANGL)=1458.184 | | E(DIHE)=656.853 E(IMPR)=161.414 E(VDW )=618.001 E(ELEC)=-14965.245 | | E(HARM)=1294.117 E(CDIH)=7.219 E(NCS )=0.000 E(NOE )=19.561 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=886.074 E(kin)=298.862 temperature=21.112 | | Etotal =687.486 grad(E)=1.691 E(BOND)=148.287 E(ANGL)=111.174 | | E(DIHE)=6.178 E(IMPR)=5.969 E(VDW )=81.067 E(ELEC)=188.355 | | E(HARM)=384.537 E(CDIH)=2.448 E(NCS )=0.000 E(NOE )=2.693 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 464814 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464180 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 463853 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-2770.479 E(kin)=5668.376 temperature=400.429 | | Etotal =-8438.855 grad(E)=33.678 E(BOND)=2125.323 E(ANGL)=1428.163 | | E(DIHE)=649.159 E(IMPR)=166.490 E(VDW )=613.757 E(ELEC)=-14846.572 | | E(HARM)=1392.874 E(CDIH)=6.256 E(NCS )=0.000 E(NOE )=25.695 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2804.039 E(kin)=5660.147 temperature=399.848 | | Etotal =-8464.186 grad(E)=33.839 E(BOND)=2077.387 E(ANGL)=1489.396 | | E(DIHE)=648.848 E(IMPR)=155.925 E(VDW )=650.126 E(ELEC)=-14897.321 | | E(HARM)=1382.690 E(CDIH)=7.051 E(NCS )=0.000 E(NOE )=21.712 | | 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 50 steps ----------------------- | E(kin)+E(total)=23.434 E(kin)=61.778 temperature=4.364 | | Etotal =65.291 grad(E)=0.496 E(BOND)=44.787 E(ANGL)=52.714 | | E(DIHE)=4.880 E(IMPR)=7.037 E(VDW )=39.684 E(ELEC)=80.305 | | E(HARM)=18.214 E(CDIH)=1.203 E(NCS )=0.000 E(NOE )=2.425 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3129.856 E(kin)=5514.855 temperature=389.584 | | Etotal =-8644.711 grad(E)=33.324 E(BOND)=2035.745 E(ANGL)=1468.588 | | E(DIHE)=654.184 E(IMPR)=159.584 E(VDW )=628.710 E(ELEC)=-14942.604 | | E(HARM)=1323.641 E(CDIH)=7.163 E(NCS )=0.000 E(NOE )=20.278 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=759.394 E(kin)=267.157 temperature=18.873 | | Etotal =576.895 grad(E)=1.456 E(BOND)=127.259 E(ANGL)=96.864 | | E(DIHE)=6.901 E(IMPR)=6.853 E(VDW )=71.662 E(ELEC)=163.788 | | E(HARM)=316.912 E(CDIH)=2.117 E(NCS )=0.000 E(NOE )=2.797 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 464043 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464125 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464255 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2893.152 E(kin)=5753.591 temperature=406.449 | | Etotal =-8646.743 grad(E)=33.214 E(BOND)=2002.751 E(ANGL)=1439.485 | | E(DIHE)=660.566 E(IMPR)=160.009 E(VDW )=636.924 E(ELEC)=-14915.231 | | E(HARM)=1340.298 E(CDIH)=9.597 E(NCS )=0.000 E(NOE )=18.858 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2812.334 E(kin)=5684.853 temperature=401.593 | | Etotal =-8497.186 grad(E)=33.845 E(BOND)=2084.055 E(ANGL)=1496.711 | | E(DIHE)=658.198 E(IMPR)=166.996 E(VDW )=612.553 E(ELEC)=-14911.194 | | E(HARM)=1367.617 E(CDIH)=9.020 E(NCS )=0.000 E(NOE )=18.857 | | 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)=41.966 E(kin)=48.736 temperature=3.443 | | Etotal =70.549 grad(E)=0.448 E(BOND)=70.320 E(ANGL)=48.371 | | E(DIHE)=4.018 E(IMPR)=3.137 E(VDW )=17.791 E(ELEC)=51.189 | | E(HARM)=28.060 E(CDIH)=2.027 E(NCS )=0.000 E(NOE )=3.315 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3050.475 E(kin)=5557.355 temperature=392.586 | | Etotal =-8607.830 grad(E)=33.454 E(BOND)=2047.822 E(ANGL)=1475.619 | | E(DIHE)=655.188 E(IMPR)=161.437 E(VDW )=624.671 E(ELEC)=-14934.751 | | E(HARM)=1334.635 E(CDIH)=7.627 E(NCS )=0.000 E(NOE )=19.922 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=672.201 E(kin)=244.012 temperature=17.238 | | Etotal =504.906 grad(E)=1.301 E(BOND)=117.559 E(ANGL)=88.148 | | E(DIHE)=6.540 E(IMPR)=6.927 E(VDW )=63.085 E(ELEC)=144.776 | | E(HARM)=275.471 E(CDIH)=2.244 E(NCS )=0.000 E(NOE )=2.999 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 26.47498 0.05417 -16.12473 velocity [A/ps] : -0.02292 -0.01889 -0.01322 ang. mom. [amu A/ps] : -60192.72218 22796.69882 206265.40178 kin. ener. [Kcal/mol] : 0.29995 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: 4749 atoms have been selected out of 4749 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4749 atoms have been selected out of 4749 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4749 atoms have been selected out of 4749 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1873 atoms have been selected out of 4749 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4749 atoms have been selected out of 4749 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4749 atoms have been selected out of 4749 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4749 atoms have been selected out of 4749 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= 14247 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 26.47498 0.05417 -16.12473 velocity [A/ps] : 0.01480 -0.00389 -0.00399 ang. mom. [amu A/ps] : 117713.60169 140451.30024 138342.68397 kin. ener. [Kcal/mol] : 0.07095 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 26.47498 0.05417 -16.12473 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)=-2954.187 E(kin)=7032.853 temperature=496.819 | | Etotal =-9987.041 grad(E)=32.756 E(BOND)=2002.751 E(ANGL)=1439.485 | | E(DIHE)=660.566 E(IMPR)=160.009 E(VDW )=636.924 E(ELEC)=-14915.231 | | E(HARM)=0.000 E(CDIH)=9.597 E(NCS )=0.000 E(NOE )=18.858 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 464649 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465062 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465344 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=207.550 E(kin)=6887.379 temperature=486.543 | | Etotal =-6679.829 grad(E)=38.472 E(BOND)=2671.865 E(ANGL)=1826.444 | | E(DIHE)=647.688 E(IMPR)=187.217 E(VDW )=473.465 E(ELEC)=-14416.609 | | E(HARM)=1890.007 E(CDIH)=10.433 E(NCS )=0.000 E(NOE )=29.661 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1176.533 E(kin)=6556.494 temperature=463.168 | | Etotal =-7733.027 grad(E)=36.849 E(BOND)=2402.656 E(ANGL)=1708.006 | | E(DIHE)=653.714 E(IMPR)=169.192 E(VDW )=592.180 E(ELEC)=-14699.857 | | E(HARM)=1410.145 E(CDIH)=9.079 E(NCS )=0.000 E(NOE )=21.859 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1063.895 E(kin)=244.371 temperature=17.263 | | Etotal =965.009 grad(E)=1.576 E(BOND)=166.795 E(ANGL)=125.465 | | E(DIHE)=4.737 E(IMPR)=9.014 E(VDW )=101.659 E(ELEC)=184.266 | | E(HARM)=627.883 E(CDIH)=2.434 E(NCS )=0.000 E(NOE )=3.655 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 465432 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465393 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465266 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=213.778 E(kin)=7015.233 temperature=495.575 | | Etotal =-6801.455 grad(E)=39.297 E(BOND)=2606.192 E(ANGL)=1987.490 | | E(DIHE)=637.883 E(IMPR)=187.714 E(VDW )=648.007 E(ELEC)=-14582.232 | | E(HARM)=1688.691 E(CDIH)=11.858 E(NCS )=0.000 E(NOE )=12.939 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=272.281 E(kin)=7083.408 temperature=500.391 | | Etotal =-6811.127 grad(E)=38.785 E(BOND)=2620.306 E(ANGL)=1880.325 | | E(DIHE)=641.056 E(IMPR)=186.634 E(VDW )=533.830 E(ELEC)=-14425.725 | | E(HARM)=1717.757 E(CDIH)=11.310 E(NCS )=0.000 E(NOE )=23.380 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.669 E(kin)=83.898 temperature=5.927 | | Etotal =90.303 grad(E)=0.577 E(BOND)=67.738 E(ANGL)=55.813 | | E(DIHE)=3.281 E(IMPR)=6.599 E(VDW )=43.167 E(ELEC)=78.857 | | E(HARM)=64.926 E(CDIH)=4.074 E(NCS )=0.000 E(NOE )=4.977 | | 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)=-452.126 E(kin)=6819.951 temperature=481.779 | | Etotal =-7272.077 grad(E)=37.817 E(BOND)=2511.481 E(ANGL)=1794.165 | | E(DIHE)=647.385 E(IMPR)=177.913 E(VDW )=563.005 E(ELEC)=-14562.791 | | E(HARM)=1563.951 E(CDIH)=10.195 E(NCS )=0.000 E(NOE )=22.619 | | 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 100 steps ----------------------- | E(kin)+E(total)=1044.671 E(kin)=320.605 temperature=22.648 | | Etotal =825.938 grad(E)=1.532 E(BOND)=167.473 E(ANGL)=129.814 | | E(DIHE)=7.527 E(IMPR)=11.767 E(VDW )=83.368 E(ELEC)=197.163 | | E(HARM)=472.105 E(CDIH)=3.536 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 | ------------------------------------------------------------------------------- NBONDS: found 465052 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464626 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464251 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=90.769 E(kin)=7060.001 temperature=498.737 | | Etotal =-6969.232 grad(E)=38.516 E(BOND)=2538.678 E(ANGL)=1857.060 | | E(DIHE)=658.466 E(IMPR)=182.357 E(VDW )=585.283 E(ELEC)=-14478.787 | | E(HARM)=1646.369 E(CDIH)=10.943 E(NCS )=0.000 E(NOE )=30.399 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=136.081 E(kin)=7097.612 temperature=501.394 | | Etotal =-6961.531 grad(E)=38.505 E(BOND)=2581.286 E(ANGL)=1859.840 | | E(DIHE)=646.823 E(IMPR)=185.144 E(VDW )=622.679 E(ELEC)=-14561.452 | | E(HARM)=1666.176 E(CDIH)=12.445 E(NCS )=0.000 E(NOE )=25.528 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.410 E(kin)=83.741 temperature=5.916 | | Etotal =88.873 grad(E)=0.755 E(BOND)=57.957 E(ANGL)=68.497 | | E(DIHE)=10.075 E(IMPR)=2.956 E(VDW )=32.236 E(ELEC)=42.700 | | E(HARM)=15.203 E(CDIH)=2.394 E(NCS )=0.000 E(NOE )=6.486 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-256.057 E(kin)=6912.505 temperature=488.318 | | Etotal =-7168.562 grad(E)=38.046 E(BOND)=2534.749 E(ANGL)=1816.057 | | E(DIHE)=647.197 E(IMPR)=180.323 E(VDW )=582.897 E(ELEC)=-14562.345 | | E(HARM)=1598.026 E(CDIH)=10.945 E(NCS )=0.000 E(NOE )=23.589 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=897.212 E(kin)=296.639 temperature=20.955 | | Etotal =691.987 grad(E)=1.364 E(BOND)=144.571 E(ANGL)=117.290 | | E(DIHE)=8.466 E(IMPR)=10.336 E(VDW )=75.968 E(ELEC)=162.861 | | E(HARM)=388.571 E(CDIH)=3.372 E(NCS )=0.000 E(NOE )=5.385 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 464237 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464129 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464316 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=49.167 E(kin)=7214.773 temperature=509.671 | | Etotal =-7165.606 grad(E)=37.349 E(BOND)=2546.129 E(ANGL)=1765.265 | | E(DIHE)=663.543 E(IMPR)=172.958 E(VDW )=564.505 E(ELEC)=-14492.723 | | E(HARM)=1589.312 E(CDIH)=6.544 E(NCS )=0.000 E(NOE )=18.859 | | 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)=77.105 E(kin)=7087.579 temperature=500.685 | | Etotal =-7010.474 grad(E)=38.404 E(BOND)=2576.506 E(ANGL)=1834.860 | | E(DIHE)=664.717 E(IMPR)=178.316 E(VDW )=585.773 E(ELEC)=-14530.498 | | E(HARM)=1641.442 E(CDIH)=12.205 E(NCS )=0.000 E(NOE )=26.205 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.824 E(kin)=83.370 temperature=5.889 | | Etotal =85.667 grad(E)=0.751 E(BOND)=49.648 E(ANGL)=64.993 | | E(DIHE)=6.710 E(IMPR)=7.029 E(VDW )=20.740 E(ELEC)=43.489 | | E(HARM)=23.911 E(CDIH)=3.299 E(NCS )=0.000 E(NOE )=4.957 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-172.767 E(kin)=6956.273 temperature=491.410 | | Etotal =-7129.040 grad(E)=38.136 E(BOND)=2545.188 E(ANGL)=1820.758 | | E(DIHE)=651.577 E(IMPR)=179.821 E(VDW )=583.616 E(ELEC)=-14554.383 | | E(HARM)=1608.880 E(CDIH)=11.260 E(NCS )=0.000 E(NOE )=24.243 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=790.309 E(kin)=271.073 temperature=19.149 | | Etotal =604.694 grad(E)=1.249 E(BOND)=128.914 E(ANGL)=106.958 | | E(DIHE)=11.071 E(IMPR)=9.656 E(VDW )=66.614 E(ELEC)=143.373 | | E(HARM)=337.249 E(CDIH)=3.398 E(NCS )=0.000 E(NOE )=5.401 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 26.47397 0.05806 -16.12776 velocity [A/ps] : -0.00205 -0.01734 -0.01024 ang. mom. [amu A/ps] : -80666.87587 -77087.40914 139810.51739 kin. ener. [Kcal/mol] : 0.11624 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: 4749 atoms have been selected out of 4749 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4749 atoms have been selected out of 4749 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4749 atoms have been selected out of 4749 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 4749 atoms have been selected out of 4749 SELRPN: 4749 atoms have been selected out of 4749 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4749 SELRPN: 0 atoms have been selected out of 4749 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 4749 atoms have been selected out of 4749 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4749 atoms have been selected out of 4749 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4749 atoms have been selected out of 4749 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4749 atoms have been selected out of 4749 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= 14247 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 26.47397 0.05806 -16.12776 velocity [A/ps] : -0.06989 -0.00019 -0.02105 ang. mom. [amu A/ps] : 483501.81325 161975.13029 5293.96069 kin. ener. [Kcal/mol] : 1.51172 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 26.47397 0.05806 -16.12776 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 12469 exclusions, 4287 interactions(1-4) and 8182 GB exclusions NBONDS: found 464578 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)=-420.603 E(kin)=7007.229 temperature=495.009 | | Etotal =-7427.832 grad(E)=36.835 E(BOND)=2546.129 E(ANGL)=1765.265 | | E(DIHE)=1990.630 E(IMPR)=172.958 E(VDW )=564.505 E(ELEC)=-14492.723 | | E(HARM)=0.000 E(CDIH)=6.544 E(NCS )=0.000 E(NOE )=18.859 | | 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 464801 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465151 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465583 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466031 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-202.391 E(kin)=7125.736 temperature=503.381 | | Etotal =-7328.127 grad(E)=37.179 E(BOND)=2497.858 E(ANGL)=1973.639 | | E(DIHE)=1689.550 E(IMPR)=183.729 E(VDW )=465.336 E(ELEC)=-14193.385 | | E(HARM)=0.000 E(CDIH)=16.642 E(NCS )=0.000 E(NOE )=38.504 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-191.680 E(kin)=7053.233 temperature=498.259 | | Etotal =-7244.913 grad(E)=37.071 E(BOND)=2477.304 E(ANGL)=1946.371 | | E(DIHE)=1824.608 E(IMPR)=181.477 E(VDW )=694.151 E(ELEC)=-14415.379 | | E(HARM)=0.000 E(CDIH)=12.589 E(NCS )=0.000 E(NOE )=33.965 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=116.317 E(kin)=98.825 temperature=6.981 | | Etotal =123.226 grad(E)=0.486 E(BOND)=53.675 E(ANGL)=69.861 | | E(DIHE)=85.296 E(IMPR)=5.856 E(VDW )=109.378 E(ELEC)=110.525 | | E(HARM)=0.000 E(CDIH)=3.938 E(NCS )=0.000 E(NOE )=5.373 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 466830 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467802 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468585 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469816 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471333 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-494.658 E(kin)=7076.494 temperature=499.902 | | Etotal =-7571.153 grad(E)=36.888 E(BOND)=2359.918 E(ANGL)=2041.240 | | E(DIHE)=1611.794 E(IMPR)=199.738 E(VDW )=290.617 E(ELEC)=-14141.631 | | E(HARM)=0.000 E(CDIH)=15.936 E(NCS )=0.000 E(NOE )=51.233 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-393.227 E(kin)=7113.662 temperature=502.528 | | Etotal =-7506.889 grad(E)=36.720 E(BOND)=2401.740 E(ANGL)=2016.092 | | E(DIHE)=1616.949 E(IMPR)=198.829 E(VDW )=331.046 E(ELEC)=-14124.521 | | E(HARM)=0.000 E(CDIH)=13.544 E(NCS )=0.000 E(NOE )=39.431 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=79.612 E(kin)=83.155 temperature=5.874 | | Etotal =97.962 grad(E)=0.613 E(BOND)=50.686 E(ANGL)=52.465 | | E(DIHE)=32.606 E(IMPR)=6.182 E(VDW )=46.739 E(ELEC)=53.815 | | E(HARM)=0.000 E(CDIH)=3.380 E(NCS )=0.000 E(NOE )=6.601 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-292.453 E(kin)=7083.448 temperature=500.393 | | Etotal =-7375.901 grad(E)=36.896 E(BOND)=2439.522 E(ANGL)=1981.232 | | E(DIHE)=1720.779 E(IMPR)=190.153 E(VDW )=512.599 E(ELEC)=-14269.950 | | E(HARM)=0.000 E(CDIH)=13.067 E(NCS )=0.000 E(NOE )=36.698 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=141.736 E(kin)=96.195 temperature=6.795 | | Etotal =171.897 grad(E)=0.580 E(BOND)=64.440 E(ANGL)=70.935 | | E(DIHE)=122.270 E(IMPR)=10.561 E(VDW )=200.088 E(ELEC)=169.427 | | E(HARM)=0.000 E(CDIH)=3.701 E(NCS )=0.000 E(NOE )=6.610 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 472590 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473996 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475265 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476665 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-809.374 E(kin)=7090.103 temperature=500.864 | | Etotal =-7899.476 grad(E)=36.702 E(BOND)=2295.498 E(ANGL)=2085.302 | | E(DIHE)=1552.765 E(IMPR)=180.397 E(VDW )=327.056 E(ELEC)=-14388.695 | | E(HARM)=0.000 E(CDIH)=13.672 E(NCS )=0.000 E(NOE )=34.529 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-643.724 E(kin)=7118.997 temperature=502.905 | | Etotal =-7762.721 grad(E)=36.368 E(BOND)=2360.959 E(ANGL)=1993.760 | | E(DIHE)=1576.916 E(IMPR)=192.363 E(VDW )=320.248 E(ELEC)=-14258.502 | | E(HARM)=0.000 E(CDIH)=12.027 E(NCS )=0.000 E(NOE )=39.508 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=96.697 E(kin)=65.786 temperature=4.647 | | Etotal =119.337 grad(E)=0.416 E(BOND)=54.020 E(ANGL)=44.031 | | E(DIHE)=16.844 E(IMPR)=5.785 E(VDW )=20.537 E(ELEC)=103.014 | | E(HARM)=0.000 E(CDIH)=3.069 E(NCS )=0.000 E(NOE )=3.975 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-409.544 E(kin)=7095.298 temperature=501.231 | | Etotal =-7504.841 grad(E)=36.720 E(BOND)=2413.335 E(ANGL)=1985.408 | | E(DIHE)=1672.825 E(IMPR)=190.889 E(VDW )=448.482 E(ELEC)=-14266.134 | | E(HARM)=0.000 E(CDIH)=12.720 E(NCS )=0.000 E(NOE )=37.634 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=209.594 E(kin)=88.839 temperature=6.276 | | Etotal =240.202 grad(E)=0.587 E(BOND)=71.503 E(ANGL)=63.527 | | E(DIHE)=121.080 E(IMPR)=9.306 E(VDW )=187.224 E(ELEC)=150.676 | | E(HARM)=0.000 E(CDIH)=3.537 E(NCS )=0.000 E(NOE )=6.012 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 478255 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480019 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 481616 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483542 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485149 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1082.018 E(kin)=7068.403 temperature=499.331 | | Etotal =-8150.421 grad(E)=36.042 E(BOND)=2323.530 E(ANGL)=2004.029 | | E(DIHE)=1554.288 E(IMPR)=221.085 E(VDW )=465.364 E(ELEC)=-14789.879 | | E(HARM)=0.000 E(CDIH)=15.897 E(NCS )=0.000 E(NOE )=55.267 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-899.684 E(kin)=7110.100 temperature=502.276 | | Etotal =-8009.783 grad(E)=36.051 E(BOND)=2333.003 E(ANGL)=1987.818 | | E(DIHE)=1558.675 E(IMPR)=206.437 E(VDW )=406.483 E(ELEC)=-14558.227 | | E(HARM)=0.000 E(CDIH)=14.625 E(NCS )=0.000 E(NOE )=41.402 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=77.535 E(kin)=64.323 temperature=4.544 | | Etotal =115.428 grad(E)=0.486 E(BOND)=51.092 E(ANGL)=39.307 | | E(DIHE)=5.403 E(IMPR)=10.551 E(VDW )=42.227 E(ELEC)=133.395 | | E(HARM)=0.000 E(CDIH)=3.766 E(NCS )=0.000 E(NOE )=9.787 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-532.079 E(kin)=7098.998 temperature=501.492 | | Etotal =-7631.077 grad(E)=36.552 E(BOND)=2393.252 E(ANGL)=1986.010 | | E(DIHE)=1644.287 E(IMPR)=194.776 E(VDW )=437.982 E(ELEC)=-14339.157 | | E(HARM)=0.000 E(CDIH)=13.196 E(NCS )=0.000 E(NOE )=38.576 | | 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 200 steps ----------------------- | E(kin)+E(total)=281.948 E(kin)=83.635 temperature=5.908 | | Etotal =307.262 grad(E)=0.633 E(BOND)=75.479 E(ANGL)=58.430 | | E(DIHE)=115.956 E(IMPR)=11.752 E(VDW )=164.518 E(ELEC)=193.580 | | E(HARM)=0.000 E(CDIH)=3.689 E(NCS )=0.000 E(NOE )=7.329 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 486942 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488747 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 490862 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 492812 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 494539 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-1176.933 E(kin)=7121.881 temperature=503.109 | | Etotal =-8298.814 grad(E)=35.472 E(BOND)=2247.013 E(ANGL)=2056.855 | | E(DIHE)=1511.718 E(IMPR)=232.456 E(VDW )=429.802 E(ELEC)=-14818.168 | | E(HARM)=0.000 E(CDIH)=8.356 E(NCS )=0.000 E(NOE )=33.154 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1115.593 E(kin)=7090.338 temperature=500.880 | | Etotal =-8205.930 grad(E)=35.769 E(BOND)=2299.028 E(ANGL)=2018.654 | | E(DIHE)=1529.753 E(IMPR)=224.819 E(VDW )=442.620 E(ELEC)=-14776.614 | | E(HARM)=0.000 E(CDIH)=14.387 E(NCS )=0.000 E(NOE )=41.423 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.832 E(kin)=52.140 temperature=3.683 | | Etotal =60.291 grad(E)=0.371 E(BOND)=33.178 E(ANGL)=36.572 | | E(DIHE)=18.202 E(IMPR)=4.903 E(VDW )=16.731 E(ELEC)=34.319 | | E(HARM)=0.000 E(CDIH)=5.464 E(NCS )=0.000 E(NOE )=8.910 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 250 steps ----------------------------- | E(kin)+E(total)=-648.781 E(kin)=7097.266 temperature=501.370 | | Etotal =-7746.047 grad(E)=36.396 E(BOND)=2374.407 E(ANGL)=1992.539 | | E(DIHE)=1621.380 E(IMPR)=200.785 E(VDW )=438.910 E(ELEC)=-14426.648 | | E(HARM)=0.000 E(CDIH)=13.434 E(NCS )=0.000 E(NOE )=39.146 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 250 steps ----------------------- | E(kin)+E(total)=343.784 E(kin)=78.432 temperature=5.541 | | Etotal =359.344 grad(E)=0.668 E(BOND)=78.729 E(ANGL)=56.296 | | E(DIHE)=113.674 E(IMPR)=16.115 E(VDW )=147.351 E(ELEC)=246.644 | | E(HARM)=0.000 E(CDIH)=4.133 E(NCS )=0.000 E(NOE )=7.756 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 496501 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 498503 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 500763 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 502963 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-1259.577 E(kin)=7121.882 temperature=503.109 | | Etotal =-8381.459 grad(E)=35.883 E(BOND)=2311.502 E(ANGL)=1991.303 | | E(DIHE)=1538.417 E(IMPR)=232.268 E(VDW )=472.561 E(ELEC)=-14975.122 | | E(HARM)=0.000 E(CDIH)=17.334 E(NCS )=0.000 E(NOE )=30.279 | | 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)=-1182.287 E(kin)=7088.770 temperature=500.769 | | Etotal =-8271.057 grad(E)=35.750 E(BOND)=2292.462 E(ANGL)=2040.234 | | E(DIHE)=1533.951 E(IMPR)=230.383 E(VDW )=475.079 E(ELEC)=-14890.538 | | E(HARM)=0.000 E(CDIH)=15.004 E(NCS )=0.000 E(NOE )=32.370 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.283 E(kin)=52.651 temperature=3.719 | | Etotal =65.277 grad(E)=0.365 E(BOND)=36.504 E(ANGL)=33.044 | | E(DIHE)=8.802 E(IMPR)=3.588 E(VDW )=36.914 E(ELEC)=35.553 | | E(HARM)=0.000 E(CDIH)=4.888 E(NCS )=0.000 E(NOE )=6.385 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 300 steps ----------------------------- | E(kin)+E(total)=-737.699 E(kin)=7095.850 temperature=501.270 | | Etotal =-7833.549 grad(E)=36.288 E(BOND)=2360.749 E(ANGL)=2000.488 | | E(DIHE)=1606.809 E(IMPR)=205.718 E(VDW )=444.938 E(ELEC)=-14503.963 | | E(HARM)=0.000 E(CDIH)=13.696 E(NCS )=0.000 E(NOE )=38.016 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 300 steps ----------------------- | E(kin)+E(total)=371.667 E(kin)=74.822 temperature=5.286 | | Etotal =382.883 grad(E)=0.672 E(BOND)=79.498 E(ANGL)=56.027 | | E(DIHE)=108.824 E(IMPR)=18.445 E(VDW )=136.024 E(ELEC)=284.241 | | E(HARM)=0.000 E(CDIH)=4.308 E(NCS )=0.000 E(NOE )=7.956 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 504986 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 506961 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 508661 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 510893 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 513153 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-1445.604 E(kin)=7076.260 temperature=499.886 | | Etotal =-8521.864 grad(E)=35.486 E(BOND)=2274.844 E(ANGL)=1951.329 | | E(DIHE)=1536.660 E(IMPR)=245.022 E(VDW )=453.842 E(ELEC)=-15043.739 | | E(HARM)=0.000 E(CDIH)=24.600 E(NCS )=0.000 E(NOE )=35.579 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1392.943 E(kin)=7098.769 temperature=501.476 | | Etotal =-8491.712 grad(E)=35.442 E(BOND)=2255.045 E(ANGL)=2005.400 | | E(DIHE)=1535.248 E(IMPR)=242.475 E(VDW )=463.216 E(ELEC)=-15038.143 | | E(HARM)=0.000 E(CDIH)=14.340 E(NCS )=0.000 E(NOE )=30.707 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=55.101 E(kin)=50.848 temperature=3.592 | | Etotal =60.651 grad(E)=0.257 E(BOND)=42.822 E(ANGL)=43.242 | | E(DIHE)=11.427 E(IMPR)=6.080 E(VDW )=29.174 E(ELEC)=50.711 | | E(HARM)=0.000 E(CDIH)=5.250 E(NCS )=0.000 E(NOE )=5.475 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 350 steps ----------------------------- | E(kin)+E(total)=-831.305 E(kin)=7096.267 temperature=501.299 | | Etotal =-7927.572 grad(E)=36.167 E(BOND)=2345.649 E(ANGL)=2001.190 | | E(DIHE)=1596.586 E(IMPR)=210.969 E(VDW )=447.549 E(ELEC)=-14580.275 | | E(HARM)=0.000 E(CDIH)=13.788 E(NCS )=0.000 E(NOE )=36.972 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 350 steps ----------------------- | E(kin)+E(total)=414.016 E(kin)=71.896 temperature=5.079 | | Etotal =423.349 grad(E)=0.696 E(BOND)=83.948 E(ANGL)=54.412 | | E(DIHE)=103.907 E(IMPR)=21.502 E(VDW )=126.577 E(ELEC)=323.356 | | E(HARM)=0.000 E(CDIH)=4.461 E(NCS )=0.000 E(NOE )=8.067 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 515335 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 517179 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 518833 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 520350 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-1435.395 E(kin)=7083.985 temperature=500.431 | | Etotal =-8519.380 grad(E)=35.220 E(BOND)=2215.337 E(ANGL)=2020.596 | | E(DIHE)=1553.215 E(IMPR)=244.950 E(VDW )=565.343 E(ELEC)=-15164.642 | | E(HARM)=0.000 E(CDIH)=14.791 E(NCS )=0.000 E(NOE )=31.030 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1407.129 E(kin)=7075.630 temperature=499.841 | | Etotal =-8482.759 grad(E)=35.478 E(BOND)=2260.700 E(ANGL)=1967.389 | | E(DIHE)=1568.208 E(IMPR)=244.056 E(VDW )=472.538 E(ELEC)=-15046.852 | | E(HARM)=0.000 E(CDIH)=17.099 E(NCS )=0.000 E(NOE )=34.104 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.883 E(kin)=46.063 temperature=3.254 | | Etotal =47.747 grad(E)=0.252 E(BOND)=45.966 E(ANGL)=27.439 | | E(DIHE)=9.971 E(IMPR)=12.553 E(VDW )=45.716 E(ELEC)=86.137 | | E(HARM)=0.000 E(CDIH)=4.091 E(NCS )=0.000 E(NOE )=4.740 | | E(COUP)=0.000 E(CARB)=0.000 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)=-903.283 E(kin)=7093.687 temperature=501.117 | | Etotal =-7996.971 grad(E)=36.081 E(BOND)=2335.030 E(ANGL)=1996.965 | | E(DIHE)=1593.039 E(IMPR)=215.105 E(VDW )=450.673 E(ELEC)=-14638.597 | | E(HARM)=0.000 E(CDIH)=14.202 E(NCS )=0.000 E(NOE )=36.614 | | 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 400 steps ----------------------- | E(kin)+E(total)=431.648 E(kin)=69.532 temperature=4.912 | | Etotal =436.829 grad(E)=0.696 E(BOND)=84.969 E(ANGL)=53.006 | | E(DIHE)=97.711 E(IMPR)=23.324 E(VDW )=119.785 E(ELEC)=340.921 | | E(HARM)=0.000 E(CDIH)=4.550 E(NCS )=0.000 E(NOE )=7.788 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 522452 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 524055 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 526088 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 527498 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 528939 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-1585.582 E(kin)=7080.586 temperature=500.191 | | Etotal =-8666.168 grad(E)=35.218 E(BOND)=2234.720 E(ANGL)=2051.696 | | E(DIHE)=1495.641 E(IMPR)=224.219 E(VDW )=471.992 E(ELEC)=-15205.427 | | E(HARM)=0.000 E(CDIH)=20.322 E(NCS )=0.000 E(NOE )=40.668 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1521.134 E(kin)=7097.950 temperature=501.418 | | Etotal =-8619.084 grad(E)=35.339 E(BOND)=2251.721 E(ANGL)=2011.468 | | E(DIHE)=1519.650 E(IMPR)=238.933 E(VDW )=495.744 E(ELEC)=-15183.121 | | E(HARM)=0.000 E(CDIH)=13.079 E(NCS )=0.000 E(NOE )=33.443 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=57.906 E(kin)=46.120 temperature=3.258 | | Etotal =67.947 grad(E)=0.281 E(BOND)=41.295 E(ANGL)=30.821 | | E(DIHE)=16.959 E(IMPR)=7.101 E(VDW )=22.218 E(ELEC)=13.816 | | E(HARM)=0.000 E(CDIH)=3.308 E(NCS )=0.000 E(NOE )=5.393 | | E(COUP)=0.000 E(CARB)=0.000 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)=-971.933 E(kin)=7094.161 temperature=501.150 | | Etotal =-8066.094 grad(E)=35.999 E(BOND)=2325.774 E(ANGL)=1998.576 | | E(DIHE)=1584.884 E(IMPR)=217.752 E(VDW )=455.681 E(ELEC)=-14699.100 | | E(HARM)=0.000 E(CDIH)=14.077 E(NCS )=0.000 E(NOE )=36.261 | | 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 450 steps ----------------------- | E(kin)+E(total)=451.324 E(kin)=67.347 temperature=4.758 | | Etotal =456.459 grad(E)=0.702 E(BOND)=85.396 E(ANGL)=51.223 | | E(DIHE)=95.135 E(IMPR)=23.350 E(VDW )=114.060 E(ELEC)=364.168 | | E(HARM)=0.000 E(CDIH)=4.443 E(NCS )=0.000 E(NOE )=7.625 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 530448 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 532147 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 533864 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 535253 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-1692.460 E(kin)=7101.807 temperature=501.690 | | Etotal =-8794.266 grad(E)=34.924 E(BOND)=2267.703 E(ANGL)=1969.112 | | E(DIHE)=1540.438 E(IMPR)=256.736 E(VDW )=402.642 E(ELEC)=-15259.021 | | E(HARM)=0.000 E(CDIH)=8.266 E(NCS )=0.000 E(NOE )=19.859 | | 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)=-1606.533 E(kin)=7090.717 temperature=500.907 | | Etotal =-8697.250 grad(E)=35.168 E(BOND)=2245.356 E(ANGL)=2022.719 | | E(DIHE)=1528.024 E(IMPR)=234.090 E(VDW )=449.384 E(ELEC)=-15220.488 | | E(HARM)=0.000 E(CDIH)=13.668 E(NCS )=0.000 E(NOE )=29.998 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.903 E(kin)=46.501 temperature=3.285 | | Etotal =67.844 grad(E)=0.340 E(BOND)=41.523 E(ANGL)=37.855 | | E(DIHE)=16.095 E(IMPR)=10.951 E(VDW )=28.350 E(ELEC)=46.759 | | E(HARM)=0.000 E(CDIH)=3.882 E(NCS )=0.000 E(NOE )=7.482 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 500 steps ----------------------------- | E(kin)+E(total)=-1035.393 E(kin)=7093.817 temperature=501.126 | | Etotal =-8129.210 grad(E)=35.916 E(BOND)=2317.732 E(ANGL)=2000.990 | | E(DIHE)=1579.198 E(IMPR)=219.386 E(VDW )=455.051 E(ELEC)=-14751.239 | | E(HARM)=0.000 E(CDIH)=14.036 E(NCS )=0.000 E(NOE )=35.635 | | E(COUP)=0.000 E(CARB)=0.000 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)=468.769 E(kin)=65.569 temperature=4.632 | | Etotal =473.109 grad(E)=0.719 E(BOND)=85.543 E(ANGL)=50.568 | | E(DIHE)=91.991 E(IMPR)=22.950 E(VDW )=108.594 E(ELEC)=379.528 | | E(HARM)=0.000 E(CDIH)=4.392 E(NCS )=0.000 E(NOE )=7.839 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 536729 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 538333 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 539745 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 541068 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 542493 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-1761.711 E(kin)=7071.963 temperature=499.582 | | Etotal =-8833.674 grad(E)=35.209 E(BOND)=2283.806 E(ANGL)=1925.477 | | E(DIHE)=1500.597 E(IMPR)=231.392 E(VDW )=562.783 E(ELEC)=-15388.765 | | E(HARM)=0.000 E(CDIH)=14.274 E(NCS )=0.000 E(NOE )=36.763 | | 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)=-1748.539 E(kin)=7087.029 temperature=500.646 | | Etotal =-8835.568 grad(E)=35.024 E(BOND)=2230.274 E(ANGL)=1927.279 | | E(DIHE)=1529.495 E(IMPR)=228.882 E(VDW )=475.018 E(ELEC)=-15274.951 | | E(HARM)=0.000 E(CDIH)=14.681 E(NCS )=0.000 E(NOE )=33.754 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.447 E(kin)=35.616 temperature=2.516 | | Etotal =37.046 grad(E)=0.224 E(BOND)=33.240 E(ANGL)=25.686 | | E(DIHE)=7.660 E(IMPR)=10.359 E(VDW )=37.783 E(ELEC)=35.700 | | E(HARM)=0.000 E(CDIH)=4.315 E(NCS )=0.000 E(NOE )=6.719 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 550 steps ----------------------------- | E(kin)+E(total)=-1100.225 E(kin)=7093.200 temperature=501.082 | | Etotal =-8193.424 grad(E)=35.834 E(BOND)=2309.781 E(ANGL)=1994.289 | | E(DIHE)=1574.680 E(IMPR)=220.249 E(VDW )=456.866 E(ELEC)=-14798.849 | | E(HARM)=0.000 E(CDIH)=14.095 E(NCS )=0.000 E(NOE )=35.464 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 550 steps ----------------------- | E(kin)+E(total)=491.785 E(kin)=63.464 temperature=4.483 | | Etotal =494.816 grad(E)=0.735 E(BOND)=85.936 E(ANGL)=53.233 | | E(DIHE)=88.896 E(IMPR)=22.272 E(VDW )=104.323 E(ELEC)=392.084 | | E(HARM)=0.000 E(CDIH)=4.389 E(NCS )=0.000 E(NOE )=7.763 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 544004 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 545262 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 546345 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 547166 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-1794.128 E(kin)=7024.789 temperature=496.250 | | Etotal =-8818.917 grad(E)=35.139 E(BOND)=2275.804 E(ANGL)=2007.225 | | E(DIHE)=1489.075 E(IMPR)=255.928 E(VDW )=501.027 E(ELEC)=-15400.193 | | E(HARM)=0.000 E(CDIH)=19.115 E(NCS )=0.000 E(NOE )=33.101 | | 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)=-1808.457 E(kin)=7080.261 temperature=500.168 | | Etotal =-8888.718 grad(E)=34.992 E(BOND)=2228.466 E(ANGL)=1961.925 | | E(DIHE)=1495.790 E(IMPR)=241.286 E(VDW )=529.645 E(ELEC)=-15400.092 | | E(HARM)=0.000 E(CDIH)=16.703 E(NCS )=0.000 E(NOE )=37.558 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.298 E(kin)=43.383 temperature=3.065 | | Etotal =48.895 grad(E)=0.202 E(BOND)=37.468 E(ANGL)=24.109 | | E(DIHE)=9.527 E(IMPR)=11.280 E(VDW )=38.840 E(ELEC)=31.196 | | E(HARM)=0.000 E(CDIH)=4.744 E(NCS )=0.000 E(NOE )=5.689 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 600 steps ----------------------------- | E(kin)+E(total)=-1159.244 E(kin)=7092.121 temperature=501.006 | | Etotal =-8251.365 grad(E)=35.764 E(BOND)=2303.005 E(ANGL)=1991.592 | | E(DIHE)=1568.106 E(IMPR)=222.002 E(VDW )=462.931 E(ELEC)=-14848.952 | | E(HARM)=0.000 E(CDIH)=14.312 E(NCS )=0.000 E(NOE )=35.639 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 600 steps ----------------------- | E(kin)+E(total)=510.001 E(kin)=62.142 temperature=4.390 | | Etotal =511.437 grad(E)=0.744 E(BOND)=85.975 E(ANGL)=52.211 | | E(DIHE)=87.903 E(IMPR)=22.341 E(VDW )=102.502 E(ELEC)=410.627 | | E(HARM)=0.000 E(CDIH)=4.478 E(NCS )=0.000 E(NOE )=7.634 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 548177 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 549177 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 549868 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 550567 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 551214 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-1856.849 E(kin)=7036.960 temperature=497.109 | | Etotal =-8893.809 grad(E)=35.360 E(BOND)=2284.597 E(ANGL)=2045.557 | | E(DIHE)=1483.952 E(IMPR)=234.303 E(VDW )=345.667 E(ELEC)=-15328.102 | | E(HARM)=0.000 E(CDIH)=11.111 E(NCS )=0.000 E(NOE )=29.106 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1810.596 E(kin)=7085.830 temperature=500.562 | | Etotal =-8896.426 grad(E)=35.025 E(BOND)=2227.520 E(ANGL)=1996.258 | | E(DIHE)=1503.092 E(IMPR)=247.900 E(VDW )=397.742 E(ELEC)=-15314.808 | | E(HARM)=0.000 E(CDIH)=13.934 E(NCS )=0.000 E(NOE )=31.935 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=56.099 E(kin)=45.054 temperature=3.183 | | Etotal =69.929 grad(E)=0.238 E(BOND)=31.650 E(ANGL)=40.235 | | E(DIHE)=9.655 E(IMPR)=6.338 E(VDW )=41.499 E(ELEC)=26.514 | | E(HARM)=0.000 E(CDIH)=3.888 E(NCS )=0.000 E(NOE )=4.320 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 650 steps ----------------------------- | E(kin)+E(total)=-1209.348 E(kin)=7091.637 temperature=500.972 | | Etotal =-8300.986 grad(E)=35.707 E(BOND)=2297.198 E(ANGL)=1991.951 | | E(DIHE)=1563.105 E(IMPR)=223.995 E(VDW )=457.916 E(ELEC)=-14884.787 | | E(HARM)=0.000 E(CDIH)=14.283 E(NCS )=0.000 E(NOE )=35.354 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 650 steps ----------------------- | E(kin)+E(total)=520.058 E(kin)=61.021 temperature=4.311 | | Etotal =520.931 grad(E)=0.744 E(BOND)=85.468 E(ANGL)=51.404 | | E(DIHE)=86.255 E(IMPR)=22.615 E(VDW )=100.662 E(ELEC)=413.652 | | E(HARM)=0.000 E(CDIH)=4.437 E(NCS )=0.000 E(NOE )=7.497 | | 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 552001 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 552534 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 553127 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 553777 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-1812.033 E(kin)=7057.692 temperature=498.574 | | Etotal =-8869.726 grad(E)=34.925 E(BOND)=2191.325 E(ANGL)=2077.304 | | E(DIHE)=1493.386 E(IMPR)=237.626 E(VDW )=384.412 E(ELEC)=-15301.184 | | E(HARM)=0.000 E(CDIH)=10.793 E(NCS )=0.000 E(NOE )=36.613 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1867.904 E(kin)=7072.053 temperature=499.589 | | Etotal =-8939.956 grad(E)=34.951 E(BOND)=2215.506 E(ANGL)=1976.527 | | E(DIHE)=1501.145 E(IMPR)=240.439 E(VDW )=354.672 E(ELEC)=-15275.972 | | E(HARM)=0.000 E(CDIH)=12.227 E(NCS )=0.000 E(NOE )=35.498 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.196 E(kin)=42.954 temperature=3.034 | | Etotal =50.994 grad(E)=0.231 E(BOND)=33.777 E(ANGL)=41.435 | | E(DIHE)=12.181 E(IMPR)=7.434 E(VDW )=16.238 E(ELEC)=26.795 | | E(HARM)=0.000 E(CDIH)=3.191 E(NCS )=0.000 E(NOE )=5.264 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 700 steps ----------------------------- | E(kin)+E(total)=-1256.388 E(kin)=7090.238 temperature=500.873 | | Etotal =-8346.626 grad(E)=35.653 E(BOND)=2291.363 E(ANGL)=1990.850 | | E(DIHE)=1558.679 E(IMPR)=225.169 E(VDW )=450.542 E(ELEC)=-14912.729 | | E(HARM)=0.000 E(CDIH)=14.136 E(NCS )=0.000 E(NOE )=35.364 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 700 steps ----------------------- | E(kin)+E(total)=529.102 E(kin)=60.123 temperature=4.247 | | Etotal =528.442 grad(E)=0.746 E(BOND)=85.482 E(ANGL)=50.912 | | E(DIHE)=84.698 E(IMPR)=22.289 E(VDW )=100.672 E(ELEC)=411.202 | | E(HARM)=0.000 E(CDIH)=4.392 E(NCS )=0.000 E(NOE )=7.360 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 554532 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 554977 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555807 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556611 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-1885.156 E(kin)=7090.078 temperature=500.862 | | Etotal =-8975.234 grad(E)=34.879 E(BOND)=2177.781 E(ANGL)=1998.105 | | E(DIHE)=1474.304 E(IMPR)=233.543 E(VDW )=263.252 E(ELEC)=-15154.602 | | E(HARM)=0.000 E(CDIH)=10.656 E(NCS )=0.000 E(NOE )=21.726 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1877.488 E(kin)=7088.476 temperature=500.749 | | Etotal =-8965.964 grad(E)=34.916 E(BOND)=2207.706 E(ANGL)=2001.919 | | E(DIHE)=1494.430 E(IMPR)=238.623 E(VDW )=282.756 E(ELEC)=-15238.870 | | E(HARM)=0.000 E(CDIH)=15.134 E(NCS )=0.000 E(NOE )=32.338 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.728 E(kin)=32.384 temperature=2.288 | | Etotal =41.746 grad(E)=0.173 E(BOND)=26.280 E(ANGL)=35.669 | | E(DIHE)=9.588 E(IMPR)=4.525 E(VDW )=39.301 E(ELEC)=67.842 | | E(HARM)=0.000 E(CDIH)=3.620 E(NCS )=0.000 E(NOE )=4.058 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 750 steps ----------------------------- | E(kin)+E(total)=-1297.795 E(kin)=7090.121 temperature=500.865 | | Etotal =-8387.916 grad(E)=35.604 E(BOND)=2285.786 E(ANGL)=1991.588 | | E(DIHE)=1554.396 E(IMPR)=226.066 E(VDW )=439.356 E(ELEC)=-14934.472 | | E(HARM)=0.000 E(CDIH)=14.203 E(NCS )=0.000 E(NOE )=35.162 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 750 steps ----------------------- | E(kin)+E(total)=534.223 E(kin)=58.685 temperature=4.146 | | Etotal =533.496 grad(E)=0.745 E(BOND)=85.449 E(ANGL)=50.117 | | E(DIHE)=83.417 E(IMPR)=21.824 E(VDW )=106.366 E(ELEC)=405.881 | | E(HARM)=0.000 E(CDIH)=4.351 E(NCS )=0.000 E(NOE )=7.227 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 557263 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558134 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558596 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559252 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559928 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-1904.722 E(kin)=7044.452 temperature=497.639 | | Etotal =-8949.174 grad(E)=35.211 E(BOND)=2230.371 E(ANGL)=1934.742 | | E(DIHE)=1517.039 E(IMPR)=234.037 E(VDW )=350.584 E(ELEC)=-15249.254 | | E(HARM)=0.000 E(CDIH)=16.064 E(NCS )=0.000 E(NOE )=17.242 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1879.290 E(kin)=7079.969 temperature=500.148 | | Etotal =-8959.259 grad(E)=34.939 E(BOND)=2209.346 E(ANGL)=1975.866 | | E(DIHE)=1488.955 E(IMPR)=223.978 E(VDW )=275.219 E(ELEC)=-15176.285 | | E(HARM)=0.000 E(CDIH)=14.502 E(NCS )=0.000 E(NOE )=29.160 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.789 E(kin)=40.358 temperature=2.851 | | Etotal =48.477 grad(E)=0.221 E(BOND)=38.630 E(ANGL)=35.238 | | E(DIHE)=12.975 E(IMPR)=6.648 E(VDW )=27.634 E(ELEC)=47.899 | | E(HARM)=0.000 E(CDIH)=3.924 E(NCS )=0.000 E(NOE )=6.714 | | 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 800 steps ----------------------------- | E(kin)+E(total)=-1334.138 E(kin)=7089.487 temperature=500.820 | | Etotal =-8423.624 grad(E)=35.563 E(BOND)=2281.008 E(ANGL)=1990.605 | | E(DIHE)=1550.306 E(IMPR)=225.936 E(VDW )=429.098 E(ELEC)=-14949.585 | | E(HARM)=0.000 E(CDIH)=14.221 E(NCS )=0.000 E(NOE )=34.787 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 800 steps ----------------------- | E(kin)+E(total)=536.124 E(kin)=57.762 temperature=4.080 | | Etotal =534.886 grad(E)=0.741 E(BOND)=85.327 E(ANGL)=49.465 | | E(DIHE)=82.371 E(IMPR)=21.202 E(VDW )=110.603 E(ELEC)=397.509 | | E(HARM)=0.000 E(CDIH)=4.327 E(NCS )=0.000 E(NOE )=7.341 | | 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 560772 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561699 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562768 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563189 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-1905.148 E(kin)=7055.287 temperature=498.404 | | Etotal =-8960.435 grad(E)=34.595 E(BOND)=2213.636 E(ANGL)=1947.054 | | E(DIHE)=1492.368 E(IMPR)=247.742 E(VDW )=308.449 E(ELEC)=-15217.179 | | E(HARM)=0.000 E(CDIH)=15.839 E(NCS )=0.000 E(NOE )=31.656 | | 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)=-1878.401 E(kin)=7076.870 temperature=499.929 | | Etotal =-8955.271 grad(E)=34.873 E(BOND)=2214.632 E(ANGL)=1959.744 | | E(DIHE)=1488.526 E(IMPR)=242.684 E(VDW )=306.303 E(ELEC)=-15217.421 | | E(HARM)=0.000 E(CDIH)=14.666 E(NCS )=0.000 E(NOE )=35.594 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.097 E(kin)=43.320 temperature=3.060 | | Etotal =48.209 grad(E)=0.374 E(BOND)=35.592 E(ANGL)=36.757 | | E(DIHE)=9.973 E(IMPR)=6.365 E(VDW )=45.379 E(ELEC)=48.182 | | E(HARM)=0.000 E(CDIH)=4.249 E(NCS )=0.000 E(NOE )=7.257 | | 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 850 steps ----------------------------- | E(kin)+E(total)=-1366.153 E(kin)=7088.744 temperature=500.768 | | Etotal =-8454.898 grad(E)=35.522 E(BOND)=2277.104 E(ANGL)=1988.790 | | E(DIHE)=1546.672 E(IMPR)=226.921 E(VDW )=421.874 E(ELEC)=-14965.340 | | E(HARM)=0.000 E(CDIH)=14.248 E(NCS )=0.000 E(NOE )=34.834 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 850 steps ----------------------- | E(kin)+E(total)=535.677 E(kin)=57.092 temperature=4.033 | | Etotal =533.909 grad(E)=0.743 E(BOND)=84.681 E(ANGL)=49.347 | | E(DIHE)=81.259 E(IMPR)=21.000 E(VDW )=111.666 E(ELEC)=390.930 | | E(HARM)=0.000 E(CDIH)=4.323 E(NCS )=0.000 E(NOE )=7.338 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 563852 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564321 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564969 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565931 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566357 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-1876.880 E(kin)=7023.445 temperature=496.155 | | Etotal =-8900.325 grad(E)=34.909 E(BOND)=2250.845 E(ANGL)=2026.827 | | E(DIHE)=1485.772 E(IMPR)=246.098 E(VDW )=224.342 E(ELEC)=-15168.860 | | E(HARM)=0.000 E(CDIH)=17.210 E(NCS )=0.000 E(NOE )=17.440 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1872.569 E(kin)=7073.573 temperature=499.696 | | Etotal =-8946.142 grad(E)=34.880 E(BOND)=2208.570 E(ANGL)=1942.164 | | E(DIHE)=1486.365 E(IMPR)=249.770 E(VDW )=264.682 E(ELEC)=-15144.862 | | E(HARM)=0.000 E(CDIH)=16.656 E(NCS )=0.000 E(NOE )=30.514 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.298 E(kin)=42.050 temperature=2.971 | | Etotal =44.137 grad(E)=0.258 E(BOND)=27.613 E(ANGL)=37.306 | | E(DIHE)=9.171 E(IMPR)=5.354 E(VDW )=47.990 E(ELEC)=37.995 | | E(HARM)=0.000 E(CDIH)=4.333 E(NCS )=0.000 E(NOE )=5.090 | | 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 900 steps ----------------------------- | E(kin)+E(total)=-1394.288 E(kin)=7087.901 temperature=500.708 | | Etotal =-8482.189 grad(E)=35.486 E(BOND)=2273.297 E(ANGL)=1986.199 | | E(DIHE)=1543.321 E(IMPR)=228.190 E(VDW )=413.141 E(ELEC)=-14975.314 | | E(HARM)=0.000 E(CDIH)=14.381 E(NCS )=0.000 E(NOE )=34.594 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 900 steps ----------------------- | E(kin)+E(total)=533.376 E(kin)=56.468 temperature=3.989 | | Etotal =531.029 grad(E)=0.739 E(BOND)=84.032 E(ANGL)=49.912 | | E(DIHE)=80.198 E(IMPR)=21.107 E(VDW )=114.896 E(ELEC)=382.240 | | E(HARM)=0.000 E(CDIH)=4.359 E(NCS )=0.000 E(NOE )=7.299 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 567229 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567621 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568430 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569099 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-1917.361 E(kin)=7039.608 temperature=497.297 | | Etotal =-8956.969 grad(E)=35.393 E(BOND)=2192.557 E(ANGL)=2058.589 | | E(DIHE)=1500.229 E(IMPR)=253.374 E(VDW )=193.269 E(ELEC)=-15199.915 | | E(HARM)=0.000 E(CDIH)=11.669 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1855.674 E(kin)=7085.992 temperature=500.573 | | Etotal =-8941.666 grad(E)=34.908 E(BOND)=2213.663 E(ANGL)=1985.845 | | E(DIHE)=1495.366 E(IMPR)=241.973 E(VDW )=245.827 E(ELEC)=-15164.634 | | E(HARM)=0.000 E(CDIH)=15.254 E(NCS )=0.000 E(NOE )=25.039 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.263 E(kin)=47.355 temperature=3.345 | | Etotal =61.527 grad(E)=0.302 E(BOND)=36.139 E(ANGL)=38.818 | | E(DIHE)=8.000 E(IMPR)=8.654 E(VDW )=43.840 E(ELEC)=46.412 | | E(HARM)=0.000 E(CDIH)=4.389 E(NCS )=0.000 E(NOE )=4.755 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 950 steps ----------------------------- | E(kin)+E(total)=-1418.571 E(kin)=7087.801 temperature=500.701 | | Etotal =-8506.372 grad(E)=35.456 E(BOND)=2270.158 E(ANGL)=1986.181 | | E(DIHE)=1540.797 E(IMPR)=228.916 E(VDW )=404.335 E(ELEC)=-14985.278 | | E(HARM)=0.000 E(CDIH)=14.427 E(NCS )=0.000 E(NOE )=34.092 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 950 steps ----------------------- | E(kin)+E(total)=529.339 E(kin)=56.027 temperature=3.958 | | Etotal =527.140 grad(E)=0.734 E(BOND)=83.281 E(ANGL)=49.390 | | E(DIHE)=78.811 E(IMPR)=20.868 E(VDW )=118.335 E(ELEC)=374.590 | | E(HARM)=0.000 E(CDIH)=4.365 E(NCS )=0.000 E(NOE )=7.498 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 569898 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570812 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571219 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571836 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-1885.015 E(kin)=7111.089 temperature=502.346 | | Etotal =-8996.104 grad(E)=34.739 E(BOND)=2135.722 E(ANGL)=1999.855 | | E(DIHE)=1508.845 E(IMPR)=249.184 E(VDW )=210.858 E(ELEC)=-15145.133 | | E(HARM)=0.000 E(CDIH)=8.225 E(NCS )=0.000 E(NOE )=36.340 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1922.919 E(kin)=7074.056 temperature=499.730 | | Etotal =-8996.975 grad(E)=34.839 E(BOND)=2199.476 E(ANGL)=2005.924 | | E(DIHE)=1507.628 E(IMPR)=258.152 E(VDW )=214.552 E(ELEC)=-15227.666 | | E(HARM)=0.000 E(CDIH)=15.077 E(NCS )=0.000 E(NOE )=29.881 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.001 E(kin)=47.318 temperature=3.343 | | Etotal =52.998 grad(E)=0.386 E(BOND)=34.728 E(ANGL)=38.551 | | E(DIHE)=10.361 E(IMPR)=10.835 E(VDW )=24.942 E(ELEC)=34.193 | | E(HARM)=0.000 E(CDIH)=4.846 E(NCS )=0.000 E(NOE )=2.371 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1000 steps ----------------------------- | E(kin)+E(total)=-1443.789 E(kin)=7087.114 temperature=500.652 | | Etotal =-8530.902 grad(E)=35.425 E(BOND)=2266.624 E(ANGL)=1987.168 | | E(DIHE)=1539.139 E(IMPR)=230.377 E(VDW )=394.846 E(ELEC)=-14997.397 | | E(HARM)=0.000 E(CDIH)=14.460 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1000 steps ----------------------- | E(kin)+E(total)=527.538 E(kin)=55.705 temperature=3.935 | | Etotal =524.934 grad(E)=0.733 E(BOND)=82.985 E(ANGL)=49.094 | | E(DIHE)=77.190 E(IMPR)=21.451 E(VDW )=122.658 E(ELEC)=368.987 | | E(HARM)=0.000 E(CDIH)=4.392 E(NCS )=0.000 E(NOE )=7.384 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 572570 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572999 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573653 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573981 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574447 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-1814.923 E(kin)=7059.972 temperature=498.735 | | Etotal =-8874.895 grad(E)=35.160 E(BOND)=2208.998 E(ANGL)=2040.064 | | E(DIHE)=1470.783 E(IMPR)=270.633 E(VDW )=291.950 E(ELEC)=-15199.558 | | E(HARM)=0.000 E(CDIH)=15.675 E(NCS )=0.000 E(NOE )=26.561 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1841.307 E(kin)=7069.383 temperature=499.400 | | Etotal =-8910.690 grad(E)=34.945 E(BOND)=2211.868 E(ANGL)=2010.864 | | E(DIHE)=1491.782 E(IMPR)=255.922 E(VDW )=318.911 E(ELEC)=-15250.742 | | E(HARM)=0.000 E(CDIH)=16.032 E(NCS )=0.000 E(NOE )=34.672 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.192 E(kin)=42.847 temperature=3.027 | | Etotal =48.989 grad(E)=0.419 E(BOND)=40.351 E(ANGL)=31.117 | | E(DIHE)=15.177 E(IMPR)=7.858 E(VDW )=41.558 E(ELEC)=31.928 | | E(HARM)=0.000 E(CDIH)=3.967 E(NCS )=0.000 E(NOE )=4.158 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1050 steps ----------------------------- | E(kin)+E(total)=-1462.718 E(kin)=7086.269 temperature=500.593 | | Etotal =-8548.987 grad(E)=35.402 E(BOND)=2264.016 E(ANGL)=1988.296 | | E(DIHE)=1536.884 E(IMPR)=231.594 E(VDW )=391.230 E(ELEC)=-15009.461 | | E(HARM)=0.000 E(CDIH)=14.535 E(NCS )=0.000 E(NOE )=33.919 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1050 steps ----------------------- | E(kin)+E(total)=521.767 E(kin)=55.290 temperature=3.906 | | Etotal =518.739 grad(E)=0.728 E(BOND)=82.293 E(ANGL)=48.652 | | E(DIHE)=76.074 E(IMPR)=21.698 E(VDW )=121.129 E(ELEC)=364.180 | | E(HARM)=0.000 E(CDIH)=4.386 E(NCS )=0.000 E(NOE )=7.265 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 574846 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575025 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575325 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575446 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-1946.443 E(kin)=7110.042 temperature=502.272 | | Etotal =-9056.485 grad(E)=34.466 E(BOND)=2123.943 E(ANGL)=1966.923 | | E(DIHE)=1521.168 E(IMPR)=253.782 E(VDW )=247.340 E(ELEC)=-15217.012 | | E(HARM)=0.000 E(CDIH)=10.755 E(NCS )=0.000 E(NOE )=36.615 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1891.069 E(kin)=7093.447 temperature=501.100 | | Etotal =-8984.516 grad(E)=34.907 E(BOND)=2208.008 E(ANGL)=1982.006 | | E(DIHE)=1496.852 E(IMPR)=260.109 E(VDW )=218.076 E(ELEC)=-15194.730 | | E(HARM)=0.000 E(CDIH)=13.906 E(NCS )=0.000 E(NOE )=31.257 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.369 E(kin)=31.627 temperature=2.234 | | Etotal =51.178 grad(E)=0.235 E(BOND)=30.853 E(ANGL)=32.568 | | E(DIHE)=16.352 E(IMPR)=5.609 E(VDW )=52.752 E(ELEC)=25.199 | | E(HARM)=0.000 E(CDIH)=3.449 E(NCS )=0.000 E(NOE )=4.188 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1100 steps ----------------------------- | E(kin)+E(total)=-1482.188 E(kin)=7086.596 temperature=500.616 | | Etotal =-8568.784 grad(E)=35.380 E(BOND)=2261.471 E(ANGL)=1988.010 | | E(DIHE)=1535.064 E(IMPR)=232.890 E(VDW )=383.360 E(ELEC)=-15017.883 | | E(HARM)=0.000 E(CDIH)=14.506 E(NCS )=0.000 E(NOE )=33.798 | | 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 1100 steps ----------------------- | E(kin)+E(total)=517.611 E(kin)=54.458 temperature=3.847 | | Etotal =514.983 grad(E)=0.721 E(BOND)=81.509 E(ANGL)=48.056 | | E(DIHE)=74.872 E(IMPR)=22.048 E(VDW )=124.229 E(ELEC)=357.934 | | E(HARM)=0.000 E(CDIH)=4.350 E(NCS )=0.000 E(NOE )=7.176 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 575698 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575822 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575810 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575890 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-1870.142 E(kin)=7094.624 temperature=501.183 | | Etotal =-8964.766 grad(E)=34.524 E(BOND)=2152.372 E(ANGL)=1931.597 | | E(DIHE)=1520.452 E(IMPR)=224.287 E(VDW )=184.264 E(ELEC)=-15051.803 | | E(HARM)=0.000 E(CDIH)=15.724 E(NCS )=0.000 E(NOE )=58.341 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-1908.731 E(kin)=7068.449 temperature=499.334 | | Etotal =-8977.180 grad(E)=34.876 E(BOND)=2203.684 E(ANGL)=1967.357 | | E(DIHE)=1516.862 E(IMPR)=243.485 E(VDW )=247.203 E(ELEC)=-15207.143 | | E(HARM)=0.000 E(CDIH)=13.055 E(NCS )=0.000 E(NOE )=38.316 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.208 E(kin)=41.458 temperature=2.929 | | Etotal =55.134 grad(E)=0.257 E(BOND)=33.428 E(ANGL)=32.268 | | E(DIHE)=11.989 E(IMPR)=7.656 E(VDW )=30.112 E(ELEC)=78.978 | | E(HARM)=0.000 E(CDIH)=3.622 E(NCS )=0.000 E(NOE )=7.151 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1150 steps ----------------------------- | E(kin)+E(total)=-1500.734 E(kin)=7085.807 temperature=500.560 | | Etotal =-8586.541 grad(E)=35.358 E(BOND)=2258.958 E(ANGL)=1987.112 | | E(DIHE)=1534.273 E(IMPR)=233.351 E(VDW )=377.440 E(ELEC)=-15026.111 | | E(HARM)=0.000 E(CDIH)=14.443 E(NCS )=0.000 E(NOE )=33.994 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1150 steps ----------------------- | E(kin)+E(total)=513.718 E(kin)=54.085 temperature=3.821 | | Etotal =510.632 grad(E)=0.715 E(BOND)=80.884 E(ANGL)=47.665 | | E(DIHE)=73.363 E(IMPR)=21.730 E(VDW )=124.789 E(ELEC)=352.572 | | E(HARM)=0.000 E(CDIH)=4.331 E(NCS )=0.000 E(NOE )=7.234 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 575983 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576100 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576136 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576389 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576537 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-1783.273 E(kin)=7092.651 temperature=501.044 | | Etotal =-8875.924 grad(E)=34.891 E(BOND)=2212.791 E(ANGL)=2042.859 | | E(DIHE)=1481.126 E(IMPR)=248.381 E(VDW )=263.615 E(ELEC)=-15169.432 | | E(HARM)=0.000 E(CDIH)=18.655 E(NCS )=0.000 E(NOE )=26.081 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1851.954 E(kin)=7067.508 temperature=499.267 | | Etotal =-8919.461 grad(E)=34.928 E(BOND)=2208.680 E(ANGL)=1976.049 | | E(DIHE)=1512.578 E(IMPR)=238.243 E(VDW )=213.038 E(ELEC)=-15116.413 | | E(HARM)=0.000 E(CDIH)=13.463 E(NCS )=0.000 E(NOE )=34.901 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.333 E(kin)=36.706 temperature=2.593 | | Etotal =52.431 grad(E)=0.240 E(BOND)=39.377 E(ANGL)=48.256 | | E(DIHE)=11.225 E(IMPR)=9.076 E(VDW )=43.908 E(ELEC)=45.266 | | E(HARM)=0.000 E(CDIH)=3.226 E(NCS )=0.000 E(NOE )=10.373 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1200 steps ----------------------------- | E(kin)+E(total)=-1515.368 E(kin)=7085.044 temperature=500.506 | | Etotal =-8600.412 grad(E)=35.340 E(BOND)=2256.863 E(ANGL)=1986.651 | | E(DIHE)=1533.369 E(IMPR)=233.555 E(VDW )=370.590 E(ELEC)=-15029.874 | | E(HARM)=0.000 E(CDIH)=14.402 E(NCS )=0.000 E(NOE )=34.032 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1200 steps ----------------------- | E(kin)+E(total)=507.815 E(kin)=53.598 temperature=3.786 | | Etotal =504.402 grad(E)=0.706 E(BOND)=80.220 E(ANGL)=47.741 | | E(DIHE)=71.986 E(IMPR)=21.375 E(VDW )=126.819 E(ELEC)=345.744 | | E(HARM)=0.000 E(CDIH)=4.295 E(NCS )=0.000 E(NOE )=7.393 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 576472 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576395 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576368 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576674 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-1836.706 E(kin)=7100.705 temperature=501.613 | | Etotal =-8937.411 grad(E)=35.068 E(BOND)=2231.385 E(ANGL)=1994.429 | | E(DIHE)=1510.744 E(IMPR)=236.766 E(VDW )=221.981 E(ELEC)=-15184.608 | | E(HARM)=0.000 E(CDIH)=17.357 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)=-1828.017 E(kin)=7085.717 temperature=500.554 | | Etotal =-8913.735 grad(E)=35.002 E(BOND)=2218.907 E(ANGL)=1983.588 | | E(DIHE)=1501.236 E(IMPR)=239.447 E(VDW )=189.461 E(ELEC)=-15091.158 | | E(HARM)=0.000 E(CDIH)=17.166 E(NCS )=0.000 E(NOE )=27.618 | | 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)=27.723 E(kin)=36.714 temperature=2.594 | | Etotal =42.252 grad(E)=0.290 E(BOND)=32.062 E(ANGL)=36.922 | | E(DIHE)=7.729 E(IMPR)=7.610 E(VDW )=36.116 E(ELEC)=42.363 | | E(HARM)=0.000 E(CDIH)=4.011 E(NCS )=0.000 E(NOE )=6.618 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1250 steps ----------------------------- | E(kin)+E(total)=-1527.874 E(kin)=7085.071 temperature=500.508 | | Etotal =-8612.945 grad(E)=35.326 E(BOND)=2255.345 E(ANGL)=1986.529 | | E(DIHE)=1532.083 E(IMPR)=233.790 E(VDW )=363.345 E(ELEC)=-15032.325 | | E(HARM)=0.000 E(CDIH)=14.513 E(NCS )=0.000 E(NOE )=33.775 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1250 steps ----------------------- | E(kin)+E(total)=501.344 E(kin)=53.027 temperature=3.746 | | Etotal =498.082 grad(E)=0.698 E(BOND)=79.210 E(ANGL)=47.360 | | E(DIHE)=70.829 E(IMPR)=21.030 E(VDW )=129.428 E(ELEC)=339.077 | | E(HARM)=0.000 E(CDIH)=4.318 E(NCS )=0.000 E(NOE )=7.470 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 576591 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576366 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576517 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576480 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576606 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-1920.555 E(kin)=7020.219 temperature=495.927 | | Etotal =-8940.774 grad(E)=34.793 E(BOND)=2218.579 E(ANGL)=2026.713 | | E(DIHE)=1502.787 E(IMPR)=230.943 E(VDW )=266.744 E(ELEC)=-15230.733 | | E(HARM)=0.000 E(CDIH)=11.570 E(NCS )=0.000 E(NOE )=32.623 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1891.175 E(kin)=7085.388 temperature=500.531 | | Etotal =-8976.563 grad(E)=34.917 E(BOND)=2218.236 E(ANGL)=1967.142 | | E(DIHE)=1506.137 E(IMPR)=236.194 E(VDW )=259.312 E(ELEC)=-15211.019 | | E(HARM)=0.000 E(CDIH)=15.549 E(NCS )=0.000 E(NOE )=31.886 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.126 E(kin)=37.538 temperature=2.652 | | Etotal =43.993 grad(E)=0.271 E(BOND)=43.826 E(ANGL)=40.460 | | E(DIHE)=11.366 E(IMPR)=10.440 E(VDW )=34.676 E(ELEC)=33.000 | | E(HARM)=0.000 E(CDIH)=3.794 E(NCS )=0.000 E(NOE )=8.544 | | 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 1300 steps ----------------------------- | E(kin)+E(total)=-1541.847 E(kin)=7085.083 temperature=500.509 | | Etotal =-8626.930 grad(E)=35.311 E(BOND)=2253.918 E(ANGL)=1985.783 | | E(DIHE)=1531.085 E(IMPR)=233.883 E(VDW )=359.343 E(ELEC)=-15039.198 | | E(HARM)=0.000 E(CDIH)=14.553 E(NCS )=0.000 E(NOE )=33.703 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1300 steps ----------------------- | E(kin)+E(total)=496.583 E(kin)=52.515 temperature=3.710 | | Etotal =493.465 grad(E)=0.691 E(BOND)=78.471 E(ANGL)=47.260 | | E(DIHE)=69.668 E(IMPR)=20.728 E(VDW )=128.662 E(ELEC)=334.326 | | E(HARM)=0.000 E(CDIH)=4.304 E(NCS )=0.000 E(NOE )=7.523 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 576228 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575790 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575735 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575784 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-1866.360 E(kin)=7128.655 temperature=503.587 | | Etotal =-8995.016 grad(E)=34.756 E(BOND)=2221.478 E(ANGL)=1967.986 | | E(DIHE)=1493.424 E(IMPR)=240.715 E(VDW )=259.921 E(ELEC)=-15230.640 | | E(HARM)=0.000 E(CDIH)=20.343 E(NCS )=0.000 E(NOE )=31.757 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1854.807 E(kin)=7074.367 temperature=499.752 | | Etotal =-8929.174 grad(E)=34.913 E(BOND)=2208.281 E(ANGL)=1981.443 | | E(DIHE)=1492.682 E(IMPR)=241.545 E(VDW )=258.335 E(ELEC)=-15160.539 | | E(HARM)=0.000 E(CDIH)=16.192 E(NCS )=0.000 E(NOE )=32.887 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.454 E(kin)=37.125 temperature=2.623 | | Etotal =33.818 grad(E)=0.211 E(BOND)=41.823 E(ANGL)=39.386 | | E(DIHE)=11.939 E(IMPR)=2.101 E(VDW )=36.863 E(ELEC)=38.473 | | E(HARM)=0.000 E(CDIH)=4.571 E(NCS )=0.000 E(NOE )=2.980 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1350 steps ----------------------------- | E(kin)+E(total)=-1553.438 E(kin)=7084.686 temperature=500.481 | | Etotal =-8638.125 grad(E)=35.296 E(BOND)=2252.227 E(ANGL)=1985.622 | | E(DIHE)=1529.663 E(IMPR)=234.166 E(VDW )=355.602 E(ELEC)=-15043.692 | | E(HARM)=0.000 E(CDIH)=14.613 E(NCS )=0.000 E(NOE )=33.673 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1350 steps ----------------------- | E(kin)+E(total)=490.880 E(kin)=52.066 temperature=3.678 | | Etotal =487.637 grad(E)=0.683 E(BOND)=77.902 E(ANGL)=46.999 | | E(DIHE)=68.788 E(IMPR)=20.396 E(VDW )=127.886 E(ELEC)=328.959 | | E(HARM)=0.000 E(CDIH)=4.325 E(NCS )=0.000 E(NOE )=7.406 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 575270 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575099 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574589 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574345 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574314 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-1906.839 E(kin)=7092.661 temperature=501.044 | | Etotal =-8999.500 grad(E)=35.044 E(BOND)=2206.982 E(ANGL)=1979.712 | | E(DIHE)=1502.105 E(IMPR)=251.898 E(VDW )=205.399 E(ELEC)=-15188.934 | | E(HARM)=0.000 E(CDIH)=18.907 E(NCS )=0.000 E(NOE )=24.431 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1913.323 E(kin)=7083.043 temperature=500.365 | | Etotal =-8996.366 grad(E)=34.860 E(BOND)=2205.677 E(ANGL)=1947.625 | | E(DIHE)=1497.650 E(IMPR)=245.215 E(VDW )=206.225 E(ELEC)=-15147.517 | | E(HARM)=0.000 E(CDIH)=15.995 E(NCS )=0.000 E(NOE )=32.763 | | 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 50 steps ----------------------- | E(kin)+E(total)=23.205 E(kin)=38.466 temperature=2.717 | | Etotal =38.973 grad(E)=0.176 E(BOND)=48.527 E(ANGL)=37.266 | | E(DIHE)=10.535 E(IMPR)=3.720 E(VDW )=14.631 E(ELEC)=41.000 | | E(HARM)=0.000 E(CDIH)=3.153 E(NCS )=0.000 E(NOE )=7.114 | | 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 1400 steps ----------------------------- | E(kin)+E(total)=-1566.291 E(kin)=7084.628 temperature=500.477 | | Etotal =-8650.919 grad(E)=35.280 E(BOND)=2250.565 E(ANGL)=1984.265 | | E(DIHE)=1528.520 E(IMPR)=234.561 E(VDW )=350.267 E(ELEC)=-15047.400 | | E(HARM)=0.000 E(CDIH)=14.663 E(NCS )=0.000 E(NOE )=33.640 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1400 steps ----------------------- | E(kin)+E(total)=486.659 E(kin)=51.643 temperature=3.648 | | Etotal =483.499 grad(E)=0.677 E(BOND)=77.529 E(ANGL)=47.216 | | E(DIHE)=67.838 E(IMPR)=20.146 E(VDW )=128.635 E(ELEC)=323.698 | | E(HARM)=0.000 E(CDIH)=4.296 E(NCS )=0.000 E(NOE )=7.398 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 573997 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573604 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573281 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573295 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-1956.740 E(kin)=7063.035 temperature=498.951 | | Etotal =-9019.775 grad(E)=34.922 E(BOND)=2218.195 E(ANGL)=1978.419 | | E(DIHE)=1466.948 E(IMPR)=226.435 E(VDW )=188.456 E(ELEC)=-15146.789 | | E(HARM)=0.000 E(CDIH)=16.749 E(NCS )=0.000 E(NOE )=31.812 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1968.075 E(kin)=7083.080 temperature=500.367 | | Etotal =-9051.155 grad(E)=34.775 E(BOND)=2193.749 E(ANGL)=1971.319 | | E(DIHE)=1487.570 E(IMPR)=236.512 E(VDW )=171.423 E(ELEC)=-15163.409 | | E(HARM)=0.000 E(CDIH)=14.897 E(NCS )=0.000 E(NOE )=36.783 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.415 E(kin)=38.958 temperature=2.752 | | Etotal =44.739 grad(E)=0.329 E(BOND)=40.208 E(ANGL)=34.097 | | E(DIHE)=7.602 E(IMPR)=8.438 E(VDW )=24.331 E(ELEC)=30.498 | | E(HARM)=0.000 E(CDIH)=4.061 E(NCS )=0.000 E(NOE )=11.576 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1450 steps ----------------------------- | E(kin)+E(total)=-1580.146 E(kin)=7084.574 temperature=500.473 | | Etotal =-8664.720 grad(E)=35.263 E(BOND)=2248.606 E(ANGL)=1983.819 | | E(DIHE)=1527.108 E(IMPR)=234.628 E(VDW )=344.100 E(ELEC)=-15051.400 | | E(HARM)=0.000 E(CDIH)=14.671 E(NCS )=0.000 E(NOE )=33.748 | | 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 1450 steps ----------------------- | E(kin)+E(total)=483.813 E(kin)=51.259 temperature=3.621 | | Etotal =480.742 grad(E)=0.674 E(BOND)=77.244 E(ANGL)=46.885 | | E(DIHE)=67.091 E(IMPR)=19.860 E(VDW )=130.620 E(ELEC)=318.822 | | E(HARM)=0.000 E(CDIH)=4.289 E(NCS )=0.000 E(NOE )=7.602 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 572930 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572887 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572985 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572631 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-1921.192 E(kin)=7135.342 temperature=504.059 | | Etotal =-9056.534 grad(E)=34.632 E(BOND)=2222.324 E(ANGL)=1965.223 | | E(DIHE)=1479.271 E(IMPR)=223.594 E(VDW )=174.148 E(ELEC)=-15172.761 | | E(HARM)=0.000 E(CDIH)=16.314 E(NCS )=0.000 E(NOE )=35.352 | | 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)=-1921.687 E(kin)=7074.245 temperature=499.743 | | Etotal =-8995.932 grad(E)=34.879 E(BOND)=2202.055 E(ANGL)=1984.290 | | E(DIHE)=1469.276 E(IMPR)=229.007 E(VDW )=177.923 E(ELEC)=-15107.855 | | E(HARM)=0.000 E(CDIH)=13.877 E(NCS )=0.000 E(NOE )=35.495 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.334 E(kin)=34.366 temperature=2.428 | | Etotal =44.700 grad(E)=0.283 E(BOND)=45.743 E(ANGL)=36.768 | | E(DIHE)=11.436 E(IMPR)=5.033 E(VDW )=14.464 E(ELEC)=51.127 | | E(HARM)=0.000 E(CDIH)=3.667 E(NCS )=0.000 E(NOE )=4.803 | | 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 1500 steps ----------------------------- | E(kin)+E(total)=-1591.531 E(kin)=7084.230 temperature=500.449 | | Etotal =-8675.761 grad(E)=35.250 E(BOND)=2247.054 E(ANGL)=1983.835 | | E(DIHE)=1525.180 E(IMPR)=234.441 E(VDW )=338.561 E(ELEC)=-15053.282 | | E(HARM)=0.000 E(CDIH)=14.644 E(NCS )=0.000 E(NOE )=33.807 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1500 steps ----------------------- | E(kin)+E(total)=479.652 E(kin)=50.820 temperature=3.590 | | Etotal =476.456 grad(E)=0.668 E(BOND)=76.860 E(ANGL)=46.583 | | E(DIHE)=66.807 E(IMPR)=19.574 E(VDW )=131.870 E(ELEC)=313.766 | | E(HARM)=0.000 E(CDIH)=4.272 E(NCS )=0.000 E(NOE )=7.532 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 572533 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572518 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572593 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572535 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572739 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-1833.124 E(kin)=7045.532 temperature=497.715 | | Etotal =-8878.657 grad(E)=34.811 E(BOND)=2256.464 E(ANGL)=1983.461 | | E(DIHE)=1478.770 E(IMPR)=227.172 E(VDW )=178.972 E(ELEC)=-15055.895 | | E(HARM)=0.000 E(CDIH)=15.177 E(NCS )=0.000 E(NOE )=37.222 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1893.814 E(kin)=7064.313 temperature=499.042 | | Etotal =-8958.127 grad(E)=34.961 E(BOND)=2219.829 E(ANGL)=2001.431 | | E(DIHE)=1488.554 E(IMPR)=237.558 E(VDW )=172.026 E(ELEC)=-15122.184 | | E(HARM)=0.000 E(CDIH)=15.300 E(NCS )=0.000 E(NOE )=29.359 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.843 E(kin)=45.950 temperature=3.246 | | Etotal =61.960 grad(E)=0.370 E(BOND)=39.645 E(ANGL)=37.272 | | E(DIHE)=6.957 E(IMPR)=10.079 E(VDW )=13.409 E(ELEC)=39.086 | | E(HARM)=0.000 E(CDIH)=4.366 E(NCS )=0.000 E(NOE )=3.527 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1550 steps ----------------------------- | E(kin)+E(total)=-1601.282 E(kin)=7083.588 temperature=500.403 | | Etotal =-8684.869 grad(E)=35.241 E(BOND)=2246.176 E(ANGL)=1984.402 | | E(DIHE)=1523.999 E(IMPR)=234.541 E(VDW )=333.189 E(ELEC)=-15055.505 | | E(HARM)=0.000 E(CDIH)=14.665 E(NCS )=0.000 E(NOE )=33.663 | | E(COUP)=0.000 E(CARB)=0.000 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)=474.909 E(kin)=50.792 temperature=3.588 | | Etotal =471.487 grad(E)=0.663 E(BOND)=76.096 E(ANGL)=46.416 | | E(DIHE)=66.051 E(IMPR)=19.349 E(VDW )=133.043 E(ELEC)=308.984 | | E(HARM)=0.000 E(CDIH)=4.276 E(NCS )=0.000 E(NOE )=7.478 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 572803 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573003 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572946 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573108 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-1847.035 E(kin)=7093.861 temperature=501.129 | | Etotal =-8940.897 grad(E)=34.779 E(BOND)=2170.308 E(ANGL)=2011.981 | | E(DIHE)=1497.463 E(IMPR)=251.362 E(VDW )=190.247 E(ELEC)=-15103.673 | | E(HARM)=0.000 E(CDIH)=13.618 E(NCS )=0.000 E(NOE )=27.797 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1852.609 E(kin)=7081.170 temperature=500.233 | | Etotal =-8933.779 grad(E)=35.067 E(BOND)=2228.836 E(ANGL)=1995.398 | | E(DIHE)=1488.922 E(IMPR)=235.704 E(VDW )=204.264 E(ELEC)=-15129.011 | | E(HARM)=0.000 E(CDIH)=11.749 E(NCS )=0.000 E(NOE )=30.359 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.794 E(kin)=46.840 temperature=3.309 | | Etotal =58.362 grad(E)=0.358 E(BOND)=40.267 E(ANGL)=35.031 | | E(DIHE)=11.891 E(IMPR)=8.290 E(VDW )=22.781 E(ELEC)=70.612 | | E(HARM)=0.000 E(CDIH)=3.977 E(NCS )=0.000 E(NOE )=4.151 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1600 steps ----------------------------- | E(kin)+E(total)=-1609.136 E(kin)=7083.512 temperature=500.398 | | Etotal =-8692.648 grad(E)=35.235 E(BOND)=2245.634 E(ANGL)=1984.746 | | E(DIHE)=1522.902 E(IMPR)=234.578 E(VDW )=329.160 E(ELEC)=-15057.802 | | E(HARM)=0.000 E(CDIH)=14.574 E(NCS )=0.000 E(NOE )=33.560 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1600 steps ----------------------- | E(kin)+E(total)=469.521 E(kin)=50.675 temperature=3.580 | | Etotal =466.192 grad(E)=0.656 E(BOND)=75.296 E(ANGL)=46.142 | | E(DIHE)=65.330 E(IMPR)=19.101 E(VDW )=132.916 E(ELEC)=304.642 | | E(HARM)=0.000 E(CDIH)=4.297 E(NCS )=0.000 E(NOE )=7.419 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 573127 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573284 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573391 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573480 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573662 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-1817.583 E(kin)=7096.928 temperature=501.346 | | Etotal =-8914.511 grad(E)=35.409 E(BOND)=2203.303 E(ANGL)=1972.001 | | E(DIHE)=1470.889 E(IMPR)=242.554 E(VDW )=197.500 E(ELEC)=-15042.002 | | E(HARM)=0.000 E(CDIH)=12.960 E(NCS )=0.000 E(NOE )=28.283 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1804.976 E(kin)=7076.182 temperature=499.880 | | Etotal =-8881.157 grad(E)=35.197 E(BOND)=2239.381 E(ANGL)=1989.688 | | E(DIHE)=1488.378 E(IMPR)=248.668 E(VDW )=218.964 E(ELEC)=-15112.189 | | E(HARM)=0.000 E(CDIH)=14.045 E(NCS )=0.000 E(NOE )=31.907 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.820 E(kin)=41.849 temperature=2.956 | | Etotal =48.139 grad(E)=0.250 E(BOND)=47.540 E(ANGL)=36.885 | | E(DIHE)=7.042 E(IMPR)=7.878 E(VDW )=30.899 E(ELEC)=60.778 | | E(HARM)=0.000 E(CDIH)=3.604 E(NCS )=0.000 E(NOE )=3.584 | | 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 1650 steps ----------------------------- | E(kin)+E(total)=-1615.070 E(kin)=7083.290 temperature=500.382 | | Etotal =-8698.360 grad(E)=35.234 E(BOND)=2245.444 E(ANGL)=1984.896 | | E(DIHE)=1521.856 E(IMPR)=235.005 E(VDW )=325.821 E(ELEC)=-15059.450 | | E(HARM)=0.000 E(CDIH)=14.558 E(NCS )=0.000 E(NOE )=33.510 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1650 steps ----------------------- | E(kin)+E(total)=463.600 E(kin)=50.446 temperature=3.564 | | Etotal =460.287 grad(E)=0.647 E(BOND)=74.614 E(ANGL)=45.897 | | E(DIHE)=64.616 E(IMPR)=19.014 E(VDW )=132.352 E(ELEC)=300.322 | | E(HARM)=0.000 E(CDIH)=4.279 E(NCS )=0.000 E(NOE )=7.338 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 573826 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574213 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574123 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574174 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-1767.476 E(kin)=7129.062 temperature=503.616 | | Etotal =-8896.537 grad(E)=35.005 E(BOND)=2175.447 E(ANGL)=1963.528 | | E(DIHE)=1468.856 E(IMPR)=235.751 E(VDW )=154.196 E(ELEC)=-14940.260 | | E(HARM)=0.000 E(CDIH)=16.340 E(NCS )=0.000 E(NOE )=29.605 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1805.914 E(kin)=7071.672 temperature=499.562 | | Etotal =-8877.586 grad(E)=35.154 E(BOND)=2232.343 E(ANGL)=1957.154 | | E(DIHE)=1471.957 E(IMPR)=238.529 E(VDW )=174.103 E(ELEC)=-14995.216 | | E(HARM)=0.000 E(CDIH)=15.594 E(NCS )=0.000 E(NOE )=27.949 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=55.524 E(kin)=44.067 temperature=3.113 | | Etotal =68.188 grad(E)=0.214 E(BOND)=48.137 E(ANGL)=37.213 | | E(DIHE)=9.041 E(IMPR)=13.758 E(VDW )=33.400 E(ELEC)=77.046 | | E(HARM)=0.000 E(CDIH)=3.401 E(NCS )=0.000 E(NOE )=3.890 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1700 steps ----------------------------- | E(kin)+E(total)=-1620.683 E(kin)=7082.948 temperature=500.358 | | Etotal =-8703.631 grad(E)=35.232 E(BOND)=2245.059 E(ANGL)=1984.080 | | E(DIHE)=1520.389 E(IMPR)=235.108 E(VDW )=321.358 E(ELEC)=-15057.561 | | E(HARM)=0.000 E(CDIH)=14.589 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1700 steps ----------------------- | E(kin)+E(total)=457.968 E(kin)=50.308 temperature=3.554 | | Etotal =454.628 grad(E)=0.639 E(BOND)=74.004 E(ANGL)=45.905 | | E(DIHE)=64.233 E(IMPR)=18.889 E(VDW )=133.010 E(ELEC)=296.366 | | E(HARM)=0.000 E(CDIH)=4.259 E(NCS )=0.000 E(NOE )=7.321 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 574231 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574521 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574505 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574474 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574363 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-1717.149 E(kin)=7020.544 temperature=495.950 | | Etotal =-8737.693 grad(E)=35.194 E(BOND)=2168.899 E(ANGL)=2020.220 | | E(DIHE)=1452.181 E(IMPR)=225.458 E(VDW )=202.015 E(ELEC)=-14852.949 | | E(HARM)=0.000 E(CDIH)=20.218 E(NCS )=0.000 E(NOE )=26.265 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1760.207 E(kin)=7068.510 temperature=499.338 | | Etotal =-8828.717 grad(E)=35.207 E(BOND)=2241.460 E(ANGL)=1969.833 | | E(DIHE)=1457.632 E(IMPR)=237.874 E(VDW )=216.550 E(ELEC)=-15000.921 | | E(HARM)=0.000 E(CDIH)=15.571 E(NCS )=0.000 E(NOE )=33.283 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.088 E(kin)=49.400 temperature=3.490 | | Etotal =57.017 grad(E)=0.345 E(BOND)=55.362 E(ANGL)=26.156 | | E(DIHE)=13.198 E(IMPR)=5.261 E(VDW )=24.465 E(ELEC)=67.309 | | E(HARM)=0.000 E(CDIH)=5.272 E(NCS )=0.000 E(NOE )=4.974 | | 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 1750 steps ----------------------------- | E(kin)+E(total)=-1624.670 E(kin)=7082.536 temperature=500.329 | | Etotal =-8707.205 grad(E)=35.231 E(BOND)=2244.956 E(ANGL)=1983.673 | | E(DIHE)=1518.596 E(IMPR)=235.187 E(VDW )=318.364 E(ELEC)=-15055.943 | | E(HARM)=0.000 E(CDIH)=14.617 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1750 steps ----------------------- | E(kin)+E(total)=451.993 E(kin)=50.340 temperature=3.556 | | Etotal =448.674 grad(E)=0.633 E(BOND)=73.540 E(ANGL)=45.522 | | E(DIHE)=64.205 E(IMPR)=18.644 E(VDW )=132.319 E(ELEC)=292.476 | | E(HARM)=0.000 E(CDIH)=4.295 E(NCS )=0.000 E(NOE )=7.264 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 574342 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574200 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573765 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573473 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-1632.005 E(kin)=7119.855 temperature=502.965 | | Etotal =-8751.859 grad(E)=35.709 E(BOND)=2207.272 E(ANGL)=1994.132 | | E(DIHE)=1460.937 E(IMPR)=246.780 E(VDW )=169.857 E(ELEC)=-14880.555 | | E(HARM)=0.000 E(CDIH)=15.127 E(NCS )=0.000 E(NOE )=34.590 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1657.177 E(kin)=7072.505 temperature=499.620 | | Etotal =-8729.682 grad(E)=35.337 E(BOND)=2239.550 E(ANGL)=1962.311 | | E(DIHE)=1451.111 E(IMPR)=232.638 E(VDW )=147.213 E(ELEC)=-14811.358 | | E(HARM)=0.000 E(CDIH)=13.525 E(NCS )=0.000 E(NOE )=35.328 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.750 E(kin)=52.093 temperature=3.680 | | Etotal =59.676 grad(E)=0.436 E(BOND)=68.021 E(ANGL)=32.102 | | E(DIHE)=10.166 E(IMPR)=7.380 E(VDW )=31.771 E(ELEC)=58.164 | | E(HARM)=0.000 E(CDIH)=5.793 E(NCS )=0.000 E(NOE )=6.252 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1800 steps ----------------------------- | E(kin)+E(total)=-1625.573 E(kin)=7082.257 temperature=500.309 | | Etotal =-8707.830 grad(E)=35.234 E(BOND)=2244.806 E(ANGL)=1983.079 | | E(DIHE)=1516.721 E(IMPR)=235.117 E(VDW )=313.610 E(ELEC)=-15049.149 | | E(HARM)=0.000 E(CDIH)=14.587 E(NCS )=0.000 E(NOE )=33.400 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1800 steps ----------------------- | E(kin)+E(total)=445.734 E(kin)=50.416 temperature=3.562 | | Etotal =442.525 grad(E)=0.628 E(BOND)=73.397 E(ANGL)=45.339 | | E(DIHE)=64.293 E(IMPR)=18.429 E(VDW )=133.570 E(ELEC)=291.334 | | E(HARM)=0.000 E(CDIH)=4.347 E(NCS )=0.000 E(NOE )=7.245 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 573519 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573273 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573103 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572983 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572911 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-1803.521 E(kin)=7013.269 temperature=495.436 | | Etotal =-8816.790 grad(E)=35.895 E(BOND)=2243.013 E(ANGL)=2029.301 | | E(DIHE)=1480.927 E(IMPR)=230.820 E(VDW )=121.591 E(ELEC)=-14974.721 | | E(HARM)=0.000 E(CDIH)=20.711 E(NCS )=0.000 E(NOE )=31.567 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1737.191 E(kin)=7097.250 temperature=501.369 | | Etotal =-8834.441 grad(E)=35.260 E(BOND)=2239.506 E(ANGL)=1990.504 | | E(DIHE)=1473.174 E(IMPR)=231.276 E(VDW )=192.890 E(ELEC)=-15014.401 | | E(HARM)=0.000 E(CDIH)=13.960 E(NCS )=0.000 E(NOE )=38.651 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.263 E(kin)=53.811 temperature=3.801 | | Etotal =59.812 grad(E)=0.399 E(BOND)=67.241 E(ANGL)=40.932 | | E(DIHE)=10.445 E(IMPR)=6.107 E(VDW )=34.418 E(ELEC)=54.220 | | E(HARM)=0.000 E(CDIH)=3.647 E(NCS )=0.000 E(NOE )=6.028 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1850 steps ----------------------------- | E(kin)+E(total)=-1628.589 E(kin)=7082.662 temperature=500.338 | | Etotal =-8711.252 grad(E)=35.235 E(BOND)=2244.663 E(ANGL)=1983.280 | | E(DIHE)=1515.544 E(IMPR)=235.013 E(VDW )=310.347 E(ELEC)=-15048.209 | | E(HARM)=0.000 E(CDIH)=14.570 E(NCS )=0.000 E(NOE )=33.541 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1850 steps ----------------------- | E(kin)+E(total)=440.078 E(kin)=50.570 temperature=3.572 | | Etotal =437.098 grad(E)=0.623 E(BOND)=73.243 E(ANGL)=45.242 | | E(DIHE)=63.834 E(IMPR)=18.217 E(VDW )=133.319 E(ELEC)=287.563 | | E(HARM)=0.000 E(CDIH)=4.331 E(NCS )=0.000 E(NOE )=7.265 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 572661 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572646 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572338 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572063 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-1874.443 E(kin)=7046.375 temperature=497.775 | | Etotal =-8920.819 grad(E)=35.454 E(BOND)=2194.352 E(ANGL)=2020.815 | | E(DIHE)=1443.506 E(IMPR)=235.256 E(VDW )=153.606 E(ELEC)=-15014.066 | | E(HARM)=0.000 E(CDIH)=14.841 E(NCS )=0.000 E(NOE )=30.873 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1857.062 E(kin)=7086.488 temperature=500.608 | | Etotal =-8943.550 grad(E)=35.145 E(BOND)=2227.225 E(ANGL)=1974.286 | | E(DIHE)=1472.920 E(IMPR)=230.933 E(VDW )=149.740 E(ELEC)=-15044.372 | | E(HARM)=0.000 E(CDIH)=11.853 E(NCS )=0.000 E(NOE )=33.865 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.524 E(kin)=53.094 temperature=3.751 | | Etotal =56.252 grad(E)=0.450 E(BOND)=61.448 E(ANGL)=40.520 | | E(DIHE)=18.236 E(IMPR)=4.705 E(VDW )=33.629 E(ELEC)=46.731 | | E(HARM)=0.000 E(CDIH)=3.310 E(NCS )=0.000 E(NOE )=3.866 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1900 steps ----------------------------- | E(kin)+E(total)=-1634.602 E(kin)=7082.763 temperature=500.345 | | Etotal =-8717.365 grad(E)=35.232 E(BOND)=2244.204 E(ANGL)=1983.043 | | E(DIHE)=1514.422 E(IMPR)=234.905 E(VDW )=306.121 E(ELEC)=-15048.108 | | E(HARM)=0.000 E(CDIH)=14.498 E(NCS )=0.000 E(NOE )=33.550 | | 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 1900 steps ----------------------- | E(kin)+E(total)=435.802 E(kin)=50.641 temperature=3.577 | | Etotal =433.004 grad(E)=0.619 E(BOND)=73.010 E(ANGL)=45.147 | | E(DIHE)=63.426 E(IMPR)=18.004 E(VDW )=134.153 E(ELEC)=283.856 | | E(HARM)=0.000 E(CDIH)=4.329 E(NCS )=0.000 E(NOE )=7.196 | | 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 571776 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571877 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571892 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571866 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571680 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-1808.817 E(kin)=7115.337 temperature=502.646 | | Etotal =-8924.154 grad(E)=35.271 E(BOND)=2226.137 E(ANGL)=1960.790 | | E(DIHE)=1478.630 E(IMPR)=226.458 E(VDW )=212.890 E(ELEC)=-15082.205 | | E(HARM)=0.000 E(CDIH)=13.759 E(NCS )=0.000 E(NOE )=39.386 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1853.069 E(kin)=7070.655 temperature=499.490 | | Etotal =-8923.724 grad(E)=35.157 E(BOND)=2224.527 E(ANGL)=1980.163 | | E(DIHE)=1468.027 E(IMPR)=228.325 E(VDW )=230.398 E(ELEC)=-15101.106 | | E(HARM)=0.000 E(CDIH)=13.092 E(NCS )=0.000 E(NOE )=32.850 | | 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)=32.171 E(kin)=61.913 temperature=4.374 | | Etotal =66.167 grad(E)=0.359 E(BOND)=62.874 E(ANGL)=37.182 | | E(DIHE)=9.078 E(IMPR)=7.681 E(VDW )=36.465 E(ELEC)=45.241 | | E(HARM)=0.000 E(CDIH)=2.752 E(NCS )=0.000 E(NOE )=7.141 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1950 steps ----------------------------- | E(kin)+E(total)=-1640.203 E(kin)=7082.452 temperature=500.323 | | Etotal =-8722.656 grad(E)=35.230 E(BOND)=2243.699 E(ANGL)=1982.969 | | E(DIHE)=1513.233 E(IMPR)=234.737 E(VDW )=304.179 E(ELEC)=-15049.467 | | E(HARM)=0.000 E(CDIH)=14.462 E(NCS )=0.000 E(NOE )=33.532 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1950 steps ----------------------- | E(kin)+E(total)=431.593 E(kin)=50.997 temperature=3.603 | | Etotal =428.790 grad(E)=0.614 E(BOND)=72.834 E(ANGL)=44.963 | | E(DIHE)=63.052 E(IMPR)=17.844 E(VDW )=133.090 E(ELEC)=280.412 | | E(HARM)=0.000 E(CDIH)=4.301 E(NCS )=0.000 E(NOE )=7.196 | | 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 571234 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570787 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570404 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569668 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-1851.280 E(kin)=7128.964 temperature=503.609 | | Etotal =-8980.244 grad(E)=35.107 E(BOND)=2183.947 E(ANGL)=2022.425 | | E(DIHE)=1434.744 E(IMPR)=222.057 E(VDW )=240.215 E(ELEC)=-15133.888 | | E(HARM)=0.000 E(CDIH)=13.217 E(NCS )=0.000 E(NOE )=37.039 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1866.520 E(kin)=7084.288 temperature=500.453 | | Etotal =-8950.808 grad(E)=35.063 E(BOND)=2219.943 E(ANGL)=1985.724 | | E(DIHE)=1474.366 E(IMPR)=226.248 E(VDW )=247.842 E(ELEC)=-15148.468 | | E(HARM)=0.000 E(CDIH)=15.103 E(NCS )=0.000 E(NOE )=28.436 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.520 E(kin)=58.153 temperature=4.108 | | Etotal =56.326 grad(E)=0.260 E(BOND)=68.847 E(ANGL)=40.451 | | E(DIHE)=17.010 E(IMPR)=9.808 E(VDW )=18.068 E(ELEC)=45.539 | | E(HARM)=0.000 E(CDIH)=4.157 E(NCS )=0.000 E(NOE )=7.265 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 2000 steps ----------------------------- | E(kin)+E(total)=-1645.861 E(kin)=7082.498 temperature=500.326 | | Etotal =-8728.360 grad(E)=35.226 E(BOND)=2243.106 E(ANGL)=1983.038 | | E(DIHE)=1512.261 E(IMPR)=234.525 E(VDW )=302.771 E(ELEC)=-15051.942 | | E(HARM)=0.000 E(CDIH)=14.478 E(NCS )=0.000 E(NOE )=33.405 | | 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 2000 steps ----------------------- | E(kin)+E(total)=427.648 E(kin)=51.189 temperature=3.616 | | Etotal =424.986 grad(E)=0.608 E(BOND)=72.832 E(ANGL)=44.857 | | E(DIHE)=62.612 E(IMPR)=17.738 E(VDW )=131.741 E(ELEC)=277.409 | | E(HARM)=0.000 E(CDIH)=4.299 E(NCS )=0.000 E(NOE )=7.241 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 26.47397 0.05806 -16.12776 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: 4749 atoms have been selected out of 4749 SELRPN: 4749 atoms have been selected out of 4749 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4749 SELRPN: 0 atoms have been selected out of 4749 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: 849 atoms have been selected out of 4749 SELRPN: 849 atoms have been selected out of 4749 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: 849 atoms have been selected out of 4749 SELRPN: 849 atoms have been selected out of 4749 SELRPN: 849 atoms have been selected out of 4749 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4749 atoms have been selected out of 4749 SELRPN: 4749 atoms have been selected out of 4749 SELRPN: 4749 atoms have been selected out of 4749 SELRPN: 4749 atoms have been selected out of 4749 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: 7 atoms have been selected out of 4749 SELRPN: 7 atoms have been selected out of 4749 SELRPN: 7 atoms have been selected out of 4749 SELRPN: 7 atoms have been selected out of 4749 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: 5 atoms have been selected out of 4749 SELRPN: 5 atoms have been selected out of 4749 SELRPN: 5 atoms have been selected out of 4749 SELRPN: 5 atoms have been selected out of 4749 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: 7 atoms have been selected out of 4749 SELRPN: 7 atoms have been selected out of 4749 SELRPN: 7 atoms have been selected out of 4749 SELRPN: 7 atoms have been selected out of 4749 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 4749 SELRPN: 6 atoms have been selected out of 4749 SELRPN: 6 atoms have been selected out of 4749 SELRPN: 6 atoms have been selected out of 4749 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4749 SELRPN: 102 atoms have been selected out of 4749 SELRPN: 102 atoms have been selected out of 4749 SELRPN: 95 atoms have been selected out of 4749 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4749 SELRPN: 102 atoms have been selected out of 4749 SELRPN: 102 atoms have been selected out of 4749 SELRPN: 102 atoms have been selected out of 4749 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4749 SELRPN: 102 atoms have been selected out of 4749 SELRPN: 102 atoms have been selected out of 4749 SELRPN: 102 atoms have been selected out of 4749 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4749 SELRPN: 102 atoms have been selected out of 4749 SELRPN: 102 atoms have been selected out of 4749 SELRPN: 102 atoms have been selected out of 4749 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4749 SELRPN: 102 atoms have been selected out of 4749 SELRPN: 102 atoms have been selected out of 4749 SELRPN: 102 atoms have been selected out of 4749 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4749 atoms have been selected out of 4749 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4749 atoms have been selected out of 4749 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4749 atoms have been selected out of 4749 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= 14247 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 26.47397 0.05806 -16.12776 velocity [A/ps] : -0.02430 -0.01680 0.01376 ang. mom. [amu A/ps] :-122999.95924 10563.44692 16396.57600 kin. ener. [Kcal/mol] : 0.30142 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 26.47397 0.05806 -16.12776 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 12469 exclusions, 4287 interactions(1-4) and 8182 GB exclusions NBONDS: found 569440 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)=-746.297 E(kin)=7171.489 temperature=506.613 | | Etotal =-7917.785 grad(E)=34.586 E(BOND)=2142.644 E(ANGL)=2080.868 | | E(DIHE)=2391.240 E(IMPR)=310.880 E(VDW )=240.215 E(ELEC)=-15133.888 | | E(HARM)=0.000 E(CDIH)=13.217 E(NCS )=0.000 E(NOE )=37.039 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 569306 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568963 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568667 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568671 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-957.875 E(kin)=7093.982 temperature=501.138 | | Etotal =-8051.857 grad(E)=34.858 E(BOND)=2221.482 E(ANGL)=1968.293 | | E(DIHE)=2313.059 E(IMPR)=290.470 E(VDW )=171.542 E(ELEC)=-15065.852 | | E(HARM)=0.000 E(CDIH)=13.297 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)=-847.055 E(kin)=7104.091 temperature=501.852 | | Etotal =-7951.146 grad(E)=35.468 E(BOND)=2261.714 E(ANGL)=2026.573 | | E(DIHE)=2345.622 E(IMPR)=290.731 E(VDW )=175.370 E(ELEC)=-15100.002 | | E(HARM)=0.000 E(CDIH)=12.022 E(NCS )=0.000 E(NOE )=36.826 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=78.187 E(kin)=63.696 temperature=4.500 | | Etotal =98.372 grad(E)=0.454 E(BOND)=52.996 E(ANGL)=42.425 | | E(DIHE)=23.783 E(IMPR)=5.864 E(VDW )=25.844 E(ELEC)=22.842 | | E(HARM)=0.000 E(CDIH)=2.473 E(NCS )=0.000 E(NOE )=6.876 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 568738 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568628 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568384 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568189 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-793.430 E(kin)=7089.545 temperature=500.824 | | Etotal =-7882.975 grad(E)=35.625 E(BOND)=2234.016 E(ANGL)=2054.894 | | E(DIHE)=2301.453 E(IMPR)=271.165 E(VDW )=192.318 E(ELEC)=-14966.018 | | E(HARM)=0.000 E(CDIH)=7.518 E(NCS )=0.000 E(NOE )=21.680 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-818.037 E(kin)=7058.358 temperature=498.621 | | Etotal =-7876.395 grad(E)=35.535 E(BOND)=2270.150 E(ANGL)=2024.307 | | E(DIHE)=2308.992 E(IMPR)=280.901 E(VDW )=212.975 E(ELEC)=-15023.875 | | E(HARM)=0.000 E(CDIH)=11.777 E(NCS )=0.000 E(NOE )=38.377 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.087 E(kin)=63.625 temperature=4.495 | | Etotal =61.060 grad(E)=0.464 E(BOND)=46.205 E(ANGL)=38.047 | | E(DIHE)=7.368 E(IMPR)=15.664 E(VDW )=18.992 E(ELEC)=29.071 | | E(HARM)=0.000 E(CDIH)=3.128 E(NCS )=0.000 E(NOE )=6.387 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-832.546 E(kin)=7081.225 temperature=500.236 | | Etotal =-7913.771 grad(E)=35.501 E(BOND)=2265.932 E(ANGL)=2025.440 | | E(DIHE)=2327.307 E(IMPR)=285.816 E(VDW )=194.172 E(ELEC)=-15061.939 | | E(HARM)=0.000 E(CDIH)=11.900 E(NCS )=0.000 E(NOE )=37.601 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=66.149 E(kin)=67.643 temperature=4.778 | | Etotal =89.998 grad(E)=0.460 E(BOND)=49.895 E(ANGL)=40.312 | | E(DIHE)=25.405 E(IMPR)=12.807 E(VDW )=29.459 E(ELEC)=46.177 | | E(HARM)=0.000 E(CDIH)=2.822 E(NCS )=0.000 E(NOE )=6.681 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 567875 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567657 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567321 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566895 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566665 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-766.124 E(kin)=7016.317 temperature=495.651 | | Etotal =-7782.441 grad(E)=35.797 E(BOND)=2296.274 E(ANGL)=2044.721 | | E(DIHE)=2322.124 E(IMPR)=255.042 E(VDW )=176.564 E(ELEC)=-14929.948 | | E(HARM)=0.000 E(CDIH)=17.005 E(NCS )=0.000 E(NOE )=35.776 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-783.571 E(kin)=7073.698 temperature=499.705 | | Etotal =-7857.270 grad(E)=35.555 E(BOND)=2279.213 E(ANGL)=2021.893 | | E(DIHE)=2325.595 E(IMPR)=274.621 E(VDW )=178.480 E(ELEC)=-14985.078 | | E(HARM)=0.000 E(CDIH)=13.527 E(NCS )=0.000 E(NOE )=34.479 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.687 E(kin)=50.771 temperature=3.587 | | Etotal =52.856 grad(E)=0.260 E(BOND)=45.045 E(ANGL)=36.230 | | E(DIHE)=17.330 E(IMPR)=9.566 E(VDW )=16.146 E(ELEC)=29.137 | | E(HARM)=0.000 E(CDIH)=4.622 E(NCS )=0.000 E(NOE )=4.911 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-816.221 E(kin)=7078.716 temperature=500.059 | | Etotal =-7894.937 grad(E)=35.519 E(BOND)=2270.359 E(ANGL)=2024.258 | | E(DIHE)=2326.736 E(IMPR)=282.084 E(VDW )=188.942 E(ELEC)=-15036.318 | | E(HARM)=0.000 E(CDIH)=12.442 E(NCS )=0.000 E(NOE )=36.561 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=60.057 E(kin)=62.627 temperature=4.424 | | Etotal =83.907 grad(E)=0.405 E(BOND)=48.737 E(ANGL)=39.034 | | E(DIHE)=23.044 E(IMPR)=12.950 E(VDW )=26.836 E(ELEC)=54.930 | | E(HARM)=0.000 E(CDIH)=3.608 E(NCS )=0.000 E(NOE )=6.322 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 566468 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566275 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566077 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566088 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565792 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-809.122 E(kin)=7033.951 temperature=496.897 | | Etotal =-7843.073 grad(E)=36.086 E(BOND)=2319.540 E(ANGL)=2030.027 | | E(DIHE)=2296.720 E(IMPR)=274.722 E(VDW )=102.515 E(ELEC)=-14918.789 | | E(HARM)=0.000 E(CDIH)=19.382 E(NCS )=0.000 E(NOE )=32.809 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-806.710 E(kin)=7084.210 temperature=500.447 | | Etotal =-7890.919 grad(E)=35.590 E(BOND)=2281.665 E(ANGL)=2011.926 | | E(DIHE)=2311.546 E(IMPR)=272.471 E(VDW )=129.863 E(ELEC)=-14941.287 | | E(HARM)=0.000 E(CDIH)=13.481 E(NCS )=0.000 E(NOE )=29.416 | | 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)=23.903 E(kin)=58.058 temperature=4.101 | | Etotal =57.109 grad(E)=0.320 E(BOND)=51.611 E(ANGL)=31.197 | | E(DIHE)=10.430 E(IMPR)=15.492 E(VDW )=18.775 E(ELEC)=20.710 | | E(HARM)=0.000 E(CDIH)=3.503 E(NCS )=0.000 E(NOE )=5.038 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-813.843 E(kin)=7080.089 temperature=500.156 | | Etotal =-7893.933 grad(E)=35.537 E(BOND)=2273.185 E(ANGL)=2021.175 | | E(DIHE)=2322.939 E(IMPR)=279.681 E(VDW )=174.172 E(ELEC)=-15012.560 | | E(HARM)=0.000 E(CDIH)=12.702 E(NCS )=0.000 E(NOE )=34.774 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=53.525 E(kin)=61.563 temperature=4.349 | | Etotal =78.094 grad(E)=0.387 E(BOND)=49.713 E(ANGL)=37.611 | | E(DIHE)=21.650 E(IMPR)=14.252 E(VDW )=35.815 E(ELEC)=63.746 | | E(HARM)=0.000 E(CDIH)=3.610 E(NCS )=0.000 E(NOE )=6.774 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 26.47397 0.05806 -16.12776 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: 849 atoms have been selected out of 4749 SELRPN: 849 atoms have been selected out of 4749 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: 849 atoms have been selected out of 4749 SELRPN: 849 atoms have been selected out of 4749 SELRPN: 849 atoms have been selected out of 4749 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4749 atoms have been selected out of 4749 SELRPN: 4749 atoms have been selected out of 4749 SELRPN: 4749 atoms have been selected out of 4749 SELRPN: 4749 atoms have been selected out of 4749 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: 7 atoms have been selected out of 4749 SELRPN: 7 atoms have been selected out of 4749 SELRPN: 7 atoms have been selected out of 4749 SELRPN: 7 atoms have been selected out of 4749 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: 5 atoms have been selected out of 4749 SELRPN: 5 atoms have been selected out of 4749 SELRPN: 5 atoms have been selected out of 4749 SELRPN: 5 atoms have been selected out of 4749 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: 7 atoms have been selected out of 4749 SELRPN: 7 atoms have been selected out of 4749 SELRPN: 7 atoms have been selected out of 4749 SELRPN: 7 atoms have been selected out of 4749 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 4749 SELRPN: 6 atoms have been selected out of 4749 SELRPN: 6 atoms have been selected out of 4749 SELRPN: 6 atoms have been selected out of 4749 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4749 SELRPN: 102 atoms have been selected out of 4749 SELRPN: 102 atoms have been selected out of 4749 SELRPN: 95 atoms have been selected out of 4749 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4749 SELRPN: 102 atoms have been selected out of 4749 SELRPN: 102 atoms have been selected out of 4749 SELRPN: 102 atoms have been selected out of 4749 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4749 SELRPN: 102 atoms have been selected out of 4749 SELRPN: 102 atoms have been selected out of 4749 SELRPN: 102 atoms have been selected out of 4749 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4749 SELRPN: 102 atoms have been selected out of 4749 SELRPN: 102 atoms have been selected out of 4749 SELRPN: 102 atoms have been selected out of 4749 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4749 SELRPN: 102 atoms have been selected out of 4749 SELRPN: 102 atoms have been selected out of 4749 SELRPN: 102 atoms have been selected out of 4749 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4749 atoms have been selected out of 4749 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4749 atoms have been selected out of 4749 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4749 atoms have been selected out of 4749 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= 14247 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 26.47397 0.05806 -16.12776 velocity [A/ps] : -0.02541 0.08044 -0.05948 ang. mom. [amu A/ps] : 192086.54301 50752.90332 118327.42155 kin. ener. [Kcal/mol] : 3.02293 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 26.47397 0.05806 -16.12776 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)=-1001.832 E(kin)=6715.462 temperature=474.398 | | Etotal =-7717.294 grad(E)=35.606 E(BOND)=2275.988 E(ANGL)=2089.469 | | E(DIHE)=2296.720 E(IMPR)=384.611 E(VDW )=102.515 E(ELEC)=-14918.789 | | E(HARM)=0.000 E(CDIH)=19.382 E(NCS )=0.000 E(NOE )=32.809 | | 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 565989 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566055 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565957 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565973 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1412.792 E(kin)=6676.388 temperature=471.638 | | Etotal =-8089.180 grad(E)=35.460 E(BOND)=2215.558 E(ANGL)=2027.543 | | E(DIHE)=2310.964 E(IMPR)=325.423 E(VDW )=196.508 E(ELEC)=-15204.570 | | E(HARM)=0.000 E(CDIH)=14.304 E(NCS )=0.000 E(NOE )=25.089 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1248.518 E(kin)=6774.833 temperature=478.592 | | Etotal =-8023.350 grad(E)=35.121 E(BOND)=2230.856 E(ANGL)=1987.324 | | E(DIHE)=2296.247 E(IMPR)=330.460 E(VDW )=163.571 E(ELEC)=-15076.178 | | E(HARM)=0.000 E(CDIH)=11.194 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=127.145 E(kin)=51.464 temperature=3.636 | | Etotal =117.904 grad(E)=0.402 E(BOND)=53.093 E(ANGL)=52.930 | | E(DIHE)=7.041 E(IMPR)=17.822 E(VDW )=37.275 E(ELEC)=74.897 | | E(HARM)=0.000 E(CDIH)=3.482 E(NCS )=0.000 E(NOE )=5.922 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 565933 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566442 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566522 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566562 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1613.485 E(kin)=6654.203 temperature=470.070 | | Etotal =-8267.688 grad(E)=34.635 E(BOND)=2152.629 E(ANGL)=1935.938 | | E(DIHE)=2306.887 E(IMPR)=318.554 E(VDW )=334.307 E(ELEC)=-15355.919 | | E(HARM)=0.000 E(CDIH)=7.261 E(NCS )=0.000 E(NOE )=32.654 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-1507.581 E(kin)=6746.005 temperature=476.556 | | Etotal =-8253.586 grad(E)=34.757 E(BOND)=2198.118 E(ANGL)=1915.059 | | E(DIHE)=2306.758 E(IMPR)=318.797 E(VDW )=246.736 E(ELEC)=-15284.596 | | E(HARM)=0.000 E(CDIH)=10.917 E(NCS )=0.000 E(NOE )=34.627 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=75.810 E(kin)=55.386 temperature=3.913 | | Etotal =90.023 grad(E)=0.335 E(BOND)=47.115 E(ANGL)=41.857 | | E(DIHE)=12.961 E(IMPR)=8.201 E(VDW )=42.349 E(ELEC)=76.025 | | E(HARM)=0.000 E(CDIH)=3.216 E(NCS )=0.000 E(NOE )=5.700 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-1378.049 E(kin)=6760.419 temperature=477.574 | | Etotal =-8138.468 grad(E)=34.939 E(BOND)=2214.487 E(ANGL)=1951.192 | | E(DIHE)=2301.502 E(IMPR)=324.628 E(VDW )=205.154 E(ELEC)=-15180.387 | | E(HARM)=0.000 E(CDIH)=11.055 E(NCS )=0.000 E(NOE )=33.901 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=166.538 E(kin)=55.370 temperature=3.912 | | Etotal =155.739 grad(E)=0.412 E(BOND)=52.795 E(ANGL)=59.853 | | E(DIHE)=11.679 E(IMPR)=15.048 E(VDW )=57.624 E(ELEC)=128.663 | | E(HARM)=0.000 E(CDIH)=3.354 E(NCS )=0.000 E(NOE )=5.857 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 566563 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566403 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566289 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566538 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1600.852 E(kin)=6735.584 temperature=475.819 | | Etotal =-8336.436 grad(E)=34.161 E(BOND)=2158.009 E(ANGL)=1923.913 | | E(DIHE)=2323.641 E(IMPR)=315.268 E(VDW )=326.682 E(ELEC)=-15433.826 | | E(HARM)=0.000 E(CDIH)=7.754 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1583.041 E(kin)=6724.760 temperature=475.055 | | Etotal =-8307.801 grad(E)=34.605 E(BOND)=2192.874 E(ANGL)=1897.426 | | E(DIHE)=2294.404 E(IMPR)=295.870 E(VDW )=353.560 E(ELEC)=-15389.228 | | E(HARM)=0.000 E(CDIH)=12.313 E(NCS )=0.000 E(NOE )=34.979 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.278 E(kin)=53.962 temperature=3.812 | | Etotal =55.900 grad(E)=0.310 E(BOND)=44.580 E(ANGL)=27.588 | | E(DIHE)=9.873 E(IMPR)=13.362 E(VDW )=19.747 E(ELEC)=33.661 | | E(HARM)=0.000 E(CDIH)=3.346 E(NCS )=0.000 E(NOE )=3.042 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-1446.380 E(kin)=6748.532 temperature=476.734 | | Etotal =-8194.912 grad(E)=34.828 E(BOND)=2207.283 E(ANGL)=1933.270 | | E(DIHE)=2299.136 E(IMPR)=315.042 E(VDW )=254.623 E(ELEC)=-15250.001 | | E(HARM)=0.000 E(CDIH)=11.475 E(NCS )=0.000 E(NOE )=34.260 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=167.455 E(kin)=57.420 temperature=4.056 | | Etotal =153.569 grad(E)=0.413 E(BOND)=51.230 E(ANGL)=57.309 | | E(DIHE)=11.603 E(IMPR)=19.856 E(VDW )=85.076 E(ELEC)=145.279 | | E(HARM)=0.000 E(CDIH)=3.404 E(NCS )=0.000 E(NOE )=5.120 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 566531 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566493 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566606 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566897 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566730 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1521.164 E(kin)=6730.114 temperature=475.433 | | Etotal =-8251.278 grad(E)=34.668 E(BOND)=2226.011 E(ANGL)=1883.552 | | E(DIHE)=2307.592 E(IMPR)=320.790 E(VDW )=208.162 E(ELEC)=-15248.215 | | E(HARM)=0.000 E(CDIH)=22.345 E(NCS )=0.000 E(NOE )=28.487 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1571.838 E(kin)=6714.858 temperature=474.355 | | Etotal =-8286.696 grad(E)=34.590 E(BOND)=2192.185 E(ANGL)=1917.742 | | E(DIHE)=2300.862 E(IMPR)=314.641 E(VDW )=262.424 E(ELEC)=-15319.929 | | E(HARM)=0.000 E(CDIH)=14.424 E(NCS )=0.000 E(NOE )=30.954 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.754 E(kin)=46.647 temperature=3.295 | | Etotal =61.657 grad(E)=0.285 E(BOND)=37.128 E(ANGL)=35.112 | | E(DIHE)=11.339 E(IMPR)=7.481 E(VDW )=34.192 E(ELEC)=73.549 | | E(HARM)=0.000 E(CDIH)=4.039 E(NCS )=0.000 E(NOE )=5.769 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1477.744 E(kin)=6740.114 temperature=476.139 | | Etotal =-8217.858 grad(E)=34.768 E(BOND)=2203.508 E(ANGL)=1929.388 | | E(DIHE)=2299.568 E(IMPR)=314.942 E(VDW )=256.573 E(ELEC)=-15267.483 | | E(HARM)=0.000 E(CDIH)=12.212 E(NCS )=0.000 E(NOE )=33.434 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=156.262 E(kin)=56.828 temperature=4.014 | | Etotal =142.188 grad(E)=0.398 E(BOND)=48.536 E(ANGL)=53.072 | | E(DIHE)=11.562 E(IMPR)=17.599 E(VDW )=75.711 E(ELEC)=134.531 | | E(HARM)=0.000 E(CDIH)=3.794 E(NCS )=0.000 E(NOE )=5.480 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 26.47397 0.05806 -16.12776 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: 849 atoms have been selected out of 4749 SELRPN: 849 atoms have been selected out of 4749 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: 849 atoms have been selected out of 4749 SELRPN: 849 atoms have been selected out of 4749 SELRPN: 849 atoms have been selected out of 4749 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4749 atoms have been selected out of 4749 SELRPN: 4749 atoms have been selected out of 4749 SELRPN: 4749 atoms have been selected out of 4749 SELRPN: 4749 atoms have been selected out of 4749 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: 7 atoms have been selected out of 4749 SELRPN: 7 atoms have been selected out of 4749 SELRPN: 7 atoms have been selected out of 4749 SELRPN: 7 atoms have been selected out of 4749 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: 5 atoms have been selected out of 4749 SELRPN: 5 atoms have been selected out of 4749 SELRPN: 5 atoms have been selected out of 4749 SELRPN: 5 atoms have been selected out of 4749 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: 7 atoms have been selected out of 4749 SELRPN: 7 atoms have been selected out of 4749 SELRPN: 7 atoms have been selected out of 4749 SELRPN: 7 atoms have been selected out of 4749 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 4749 SELRPN: 6 atoms have been selected out of 4749 SELRPN: 6 atoms have been selected out of 4749 SELRPN: 6 atoms have been selected out of 4749 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4749 SELRPN: 102 atoms have been selected out of 4749 SELRPN: 102 atoms have been selected out of 4749 SELRPN: 95 atoms have been selected out of 4749 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4749 SELRPN: 102 atoms have been selected out of 4749 SELRPN: 102 atoms have been selected out of 4749 SELRPN: 102 atoms have been selected out of 4749 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4749 SELRPN: 102 atoms have been selected out of 4749 SELRPN: 102 atoms have been selected out of 4749 SELRPN: 102 atoms have been selected out of 4749 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4749 SELRPN: 102 atoms have been selected out of 4749 SELRPN: 102 atoms have been selected out of 4749 SELRPN: 102 atoms have been selected out of 4749 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4749 SELRPN: 102 atoms have been selected out of 4749 SELRPN: 102 atoms have been selected out of 4749 SELRPN: 102 atoms have been selected out of 4749 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4749 atoms have been selected out of 4749 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4749 atoms have been selected out of 4749 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4749 atoms have been selected out of 4749 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= 14247 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 26.47397 0.05806 -16.12776 velocity [A/ps] : -0.00233 0.00913 0.01492 ang. mom. [amu A/ps] : 47911.64269 -47268.40604 76973.71087 kin. ener. [Kcal/mol] : 0.08836 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 26.47397 0.05806 -16.12776 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)=-1755.994 E(kin)=6355.502 temperature=448.969 | | Etotal =-8111.495 grad(E)=34.237 E(BOND)=2183.905 E(ANGL)=1937.124 | | E(DIHE)=2307.592 E(IMPR)=449.105 E(VDW )=208.162 E(ELEC)=-15248.215 | | E(HARM)=0.000 E(CDIH)=22.345 E(NCS )=0.000 E(NOE )=28.487 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 566858 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566923 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567071 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567175 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2137.322 E(kin)=6455.654 temperature=456.044 | | Etotal =-8592.976 grad(E)=33.450 E(BOND)=2090.855 E(ANGL)=1836.944 | | E(DIHE)=2287.759 E(IMPR)=335.954 E(VDW )=230.922 E(ELEC)=-15429.016 | | E(HARM)=0.000 E(CDIH)=13.111 E(NCS )=0.000 E(NOE )=40.495 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1980.386 E(kin)=6418.922 temperature=453.450 | | Etotal =-8399.309 grad(E)=33.867 E(BOND)=2118.185 E(ANGL)=1847.735 | | E(DIHE)=2292.268 E(IMPR)=370.080 E(VDW )=226.278 E(ELEC)=-15300.146 | | E(HARM)=0.000 E(CDIH)=12.750 E(NCS )=0.000 E(NOE )=33.540 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=118.202 E(kin)=49.756 temperature=3.515 | | Etotal =113.076 grad(E)=0.405 E(BOND)=46.495 E(ANGL)=34.647 | | E(DIHE)=8.423 E(IMPR)=23.186 E(VDW )=11.616 E(ELEC)=68.685 | | E(HARM)=0.000 E(CDIH)=3.638 E(NCS )=0.000 E(NOE )=4.387 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 567330 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567342 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567395 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567246 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2376.507 E(kin)=6412.133 temperature=452.970 | | Etotal =-8788.640 grad(E)=33.254 E(BOND)=2027.923 E(ANGL)=1787.560 | | E(DIHE)=2291.792 E(IMPR)=307.020 E(VDW )=372.431 E(ELEC)=-15621.347 | | E(HARM)=0.000 E(CDIH)=8.544 E(NCS )=0.000 E(NOE )=37.437 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2286.895 E(kin)=6398.849 temperature=452.032 | | Etotal =-8685.744 grad(E)=33.475 E(BOND)=2088.843 E(ANGL)=1794.889 | | E(DIHE)=2285.938 E(IMPR)=321.329 E(VDW )=317.389 E(ELEC)=-15540.156 | | E(HARM)=0.000 E(CDIH)=11.913 E(NCS )=0.000 E(NOE )=34.112 | | 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)=62.999 E(kin)=31.779 temperature=2.245 | | Etotal =59.116 grad(E)=0.211 E(BOND)=40.091 E(ANGL)=19.860 | | E(DIHE)=9.440 E(IMPR)=5.979 E(VDW )=40.691 E(ELEC)=90.657 | | E(HARM)=0.000 E(CDIH)=3.148 E(NCS )=0.000 E(NOE )=5.426 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2133.641 E(kin)=6408.885 temperature=452.741 | | Etotal =-8542.526 grad(E)=33.671 E(BOND)=2103.514 E(ANGL)=1821.312 | | E(DIHE)=2289.103 E(IMPR)=345.705 E(VDW )=271.834 E(ELEC)=-15420.151 | | E(HARM)=0.000 E(CDIH)=12.331 E(NCS )=0.000 E(NOE )=33.826 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=180.159 E(kin)=42.937 temperature=3.033 | | Etotal =169.268 grad(E)=0.378 E(BOND)=45.824 E(ANGL)=38.673 | | E(DIHE)=9.489 E(IMPR)=29.679 E(VDW )=54.503 E(ELEC)=144.463 | | E(HARM)=0.000 E(CDIH)=3.428 E(NCS )=0.000 E(NOE )=4.943 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 567425 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567397 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567593 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567707 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2347.158 E(kin)=6358.934 temperature=449.212 | | Etotal =-8706.092 grad(E)=33.245 E(BOND)=2133.029 E(ANGL)=1750.889 | | E(DIHE)=2290.658 E(IMPR)=326.819 E(VDW )=250.755 E(ELEC)=-15507.534 | | E(HARM)=0.000 E(CDIH)=18.574 E(NCS )=0.000 E(NOE )=30.718 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2367.329 E(kin)=6365.357 temperature=449.666 | | Etotal =-8732.686 grad(E)=33.372 E(BOND)=2078.478 E(ANGL)=1774.719 | | E(DIHE)=2300.950 E(IMPR)=311.065 E(VDW )=334.637 E(ELEC)=-15586.031 | | E(HARM)=0.000 E(CDIH)=11.999 E(NCS )=0.000 E(NOE )=41.498 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.684 E(kin)=34.106 temperature=2.409 | | Etotal =37.114 grad(E)=0.306 E(BOND)=31.686 E(ANGL)=35.069 | | E(DIHE)=6.805 E(IMPR)=5.933 E(VDW )=34.793 E(ELEC)=45.473 | | E(HARM)=0.000 E(CDIH)=3.434 E(NCS )=0.000 E(NOE )=4.040 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-2211.537 E(kin)=6394.376 temperature=451.716 | | Etotal =-8605.913 grad(E)=33.571 E(BOND)=2095.168 E(ANGL)=1805.781 | | E(DIHE)=2293.052 E(IMPR)=334.158 E(VDW )=292.768 E(ELEC)=-15475.444 | | E(HARM)=0.000 E(CDIH)=12.221 E(NCS )=0.000 E(NOE )=36.383 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=183.946 E(kin)=45.142 temperature=3.189 | | Etotal =166.121 grad(E)=0.383 E(BOND)=43.288 E(ANGL)=43.468 | | E(DIHE)=10.328 E(IMPR)=29.421 E(VDW )=57.100 E(ELEC)=143.934 | | E(HARM)=0.000 E(CDIH)=3.433 E(NCS )=0.000 E(NOE )=5.900 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 567827 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568115 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568380 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568689 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2317.334 E(kin)=6464.972 temperature=456.703 | | Etotal =-8782.305 grad(E)=32.744 E(BOND)=2024.855 E(ANGL)=1771.602 | | E(DIHE)=2263.617 E(IMPR)=317.617 E(VDW )=241.591 E(ELEC)=-15442.523 | | E(HARM)=0.000 E(CDIH)=14.970 E(NCS )=0.000 E(NOE )=25.966 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2318.304 E(kin)=6367.734 temperature=449.834 | | Etotal =-8686.038 grad(E)=33.409 E(BOND)=2082.178 E(ANGL)=1806.391 | | E(DIHE)=2270.290 E(IMPR)=323.144 E(VDW )=247.417 E(ELEC)=-15461.355 | | E(HARM)=0.000 E(CDIH)=13.603 E(NCS )=0.000 E(NOE )=32.295 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.120 E(kin)=43.343 temperature=3.062 | | Etotal =45.684 grad(E)=0.354 E(BOND)=42.419 E(ANGL)=41.100 | | E(DIHE)=11.018 E(IMPR)=11.380 E(VDW )=23.957 E(ELEC)=39.355 | | E(HARM)=0.000 E(CDIH)=3.982 E(NCS )=0.000 E(NOE )=6.222 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2238.229 E(kin)=6387.715 temperature=451.245 | | Etotal =-8625.944 grad(E)=33.531 E(BOND)=2091.921 E(ANGL)=1805.933 | | E(DIHE)=2287.362 E(IMPR)=331.404 E(VDW )=281.430 E(ELEC)=-15471.922 | | E(HARM)=0.000 E(CDIH)=12.566 E(NCS )=0.000 E(NOE )=35.361 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=166.095 E(kin)=46.164 temperature=3.261 | | Etotal =149.741 grad(E)=0.382 E(BOND)=43.438 E(ANGL)=42.889 | | E(DIHE)=14.404 E(IMPR)=26.539 E(VDW )=54.539 E(ELEC)=126.341 | | E(HARM)=0.000 E(CDIH)=3.628 E(NCS )=0.000 E(NOE )=6.238 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 26.47397 0.05806 -16.12776 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: 849 atoms have been selected out of 4749 SELRPN: 849 atoms have been selected out of 4749 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: 849 atoms have been selected out of 4749 SELRPN: 849 atoms have been selected out of 4749 SELRPN: 849 atoms have been selected out of 4749 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4749 atoms have been selected out of 4749 SELRPN: 4749 atoms have been selected out of 4749 SELRPN: 4749 atoms have been selected out of 4749 SELRPN: 4749 atoms have been selected out of 4749 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: 7 atoms have been selected out of 4749 SELRPN: 7 atoms have been selected out of 4749 SELRPN: 7 atoms have been selected out of 4749 SELRPN: 7 atoms have been selected out of 4749 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: 5 atoms have been selected out of 4749 SELRPN: 5 atoms have been selected out of 4749 SELRPN: 5 atoms have been selected out of 4749 SELRPN: 5 atoms have been selected out of 4749 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: 7 atoms have been selected out of 4749 SELRPN: 7 atoms have been selected out of 4749 SELRPN: 7 atoms have been selected out of 4749 SELRPN: 7 atoms have been selected out of 4749 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 4749 SELRPN: 6 atoms have been selected out of 4749 SELRPN: 6 atoms have been selected out of 4749 SELRPN: 6 atoms have been selected out of 4749 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4749 SELRPN: 102 atoms have been selected out of 4749 SELRPN: 102 atoms have been selected out of 4749 SELRPN: 95 atoms have been selected out of 4749 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4749 SELRPN: 102 atoms have been selected out of 4749 SELRPN: 102 atoms have been selected out of 4749 SELRPN: 102 atoms have been selected out of 4749 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4749 SELRPN: 102 atoms have been selected out of 4749 SELRPN: 102 atoms have been selected out of 4749 SELRPN: 102 atoms have been selected out of 4749 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4749 SELRPN: 102 atoms have been selected out of 4749 SELRPN: 102 atoms have been selected out of 4749 SELRPN: 102 atoms have been selected out of 4749 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4749 SELRPN: 102 atoms have been selected out of 4749 SELRPN: 102 atoms have been selected out of 4749 SELRPN: 102 atoms have been selected out of 4749 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4749 atoms have been selected out of 4749 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4749 atoms have been selected out of 4749 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4749 atoms have been selected out of 4749 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= 14247 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 26.47397 0.05806 -16.12776 velocity [A/ps] : 0.07363 0.04394 -0.03522 ang. mom. [amu A/ps] :-175694.12890 61302.71851 27856.48619 kin. ener. [Kcal/mol] : 2.43819 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 26.47397 0.05806 -16.12776 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)=-2519.479 E(kin)=6116.491 temperature=432.085 | | Etotal =-8635.970 grad(E)=32.452 E(BOND)=1988.790 E(ANGL)=1826.955 | | E(DIHE)=2263.617 E(IMPR)=444.664 E(VDW )=241.591 E(ELEC)=-15442.523 | | E(HARM)=0.000 E(CDIH)=14.970 E(NCS )=0.000 E(NOE )=25.966 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 569024 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568787 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568895 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568784 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3033.956 E(kin)=6073.711 temperature=429.063 | | Etotal =-9107.668 grad(E)=32.028 E(BOND)=1941.678 E(ANGL)=1689.250 | | E(DIHE)=2297.699 E(IMPR)=356.067 E(VDW )=231.904 E(ELEC)=-15671.662 | | E(HARM)=0.000 E(CDIH)=12.197 E(NCS )=0.000 E(NOE )=35.199 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2813.468 E(kin)=6079.418 temperature=429.466 | | Etotal =-8892.886 grad(E)=32.578 E(BOND)=1977.860 E(ANGL)=1751.005 | | E(DIHE)=2281.893 E(IMPR)=370.109 E(VDW )=204.244 E(ELEC)=-15518.834 | | E(HARM)=0.000 E(CDIH)=11.202 E(NCS )=0.000 E(NOE )=29.636 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=154.903 E(kin)=43.199 temperature=3.052 | | Etotal =144.035 grad(E)=0.411 E(BOND)=31.218 E(ANGL)=58.222 | | E(DIHE)=14.942 E(IMPR)=26.223 E(VDW )=28.074 E(ELEC)=85.172 | | E(HARM)=0.000 E(CDIH)=2.747 E(NCS )=0.000 E(NOE )=4.392 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 568573 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568621 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568678 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568984 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3033.326 E(kin)=6021.638 temperature=425.384 | | Etotal =-9054.964 grad(E)=32.308 E(BOND)=1944.831 E(ANGL)=1719.183 | | E(DIHE)=2293.128 E(IMPR)=344.605 E(VDW )=448.845 E(ELEC)=-15858.248 | | E(HARM)=0.000 E(CDIH)=13.008 E(NCS )=0.000 E(NOE )=39.683 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3062.053 E(kin)=6015.246 temperature=424.933 | | Etotal =-9077.299 grad(E)=32.232 E(BOND)=1949.908 E(ANGL)=1706.619 | | E(DIHE)=2285.209 E(IMPR)=343.027 E(VDW )=322.376 E(ELEC)=-15739.350 | | E(HARM)=0.000 E(CDIH)=15.326 E(NCS )=0.000 E(NOE )=39.586 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.994 E(kin)=43.376 temperature=3.064 | | Etotal =48.833 grad(E)=0.326 E(BOND)=38.620 E(ANGL)=38.211 | | E(DIHE)=5.462 E(IMPR)=9.500 E(VDW )=74.515 E(ELEC)=71.596 | | E(HARM)=0.000 E(CDIH)=5.440 E(NCS )=0.000 E(NOE )=9.612 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2937.760 E(kin)=6047.332 temperature=427.200 | | Etotal =-8985.092 grad(E)=32.405 E(BOND)=1963.884 E(ANGL)=1728.812 | | E(DIHE)=2283.551 E(IMPR)=356.568 E(VDW )=263.310 E(ELEC)=-15629.092 | | E(HARM)=0.000 E(CDIH)=13.264 E(NCS )=0.000 E(NOE )=34.611 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=166.609 E(kin)=53.882 temperature=3.806 | | Etotal =141.659 grad(E)=0.409 E(BOND)=37.793 E(ANGL)=54.013 | | E(DIHE)=11.371 E(IMPR)=23.923 E(VDW )=81.604 E(ELEC)=135.451 | | E(HARM)=0.000 E(CDIH)=4.777 E(NCS )=0.000 E(NOE )=8.977 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 569051 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569073 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569146 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569370 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3072.831 E(kin)=6044.213 temperature=426.979 | | Etotal =-9117.044 grad(E)=32.684 E(BOND)=1955.892 E(ANGL)=1694.316 | | E(DIHE)=2283.601 E(IMPR)=352.731 E(VDW )=297.505 E(ELEC)=-15770.234 | | E(HARM)=0.000 E(CDIH)=20.830 E(NCS )=0.000 E(NOE )=48.314 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3090.159 E(kin)=6023.229 temperature=425.497 | | Etotal =-9113.388 grad(E)=32.191 E(BOND)=1953.797 E(ANGL)=1710.678 | | E(DIHE)=2280.592 E(IMPR)=351.345 E(VDW )=359.171 E(ELEC)=-15817.661 | | E(HARM)=0.000 E(CDIH)=15.342 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.111 E(kin)=40.736 temperature=2.878 | | Etotal =40.606 grad(E)=0.314 E(BOND)=36.572 E(ANGL)=30.710 | | E(DIHE)=4.302 E(IMPR)=8.523 E(VDW )=36.133 E(ELEC)=42.492 | | E(HARM)=0.000 E(CDIH)=4.064 E(NCS )=0.000 E(NOE )=9.152 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2988.560 E(kin)=6039.298 temperature=426.632 | | Etotal =-9027.858 grad(E)=32.333 E(BOND)=1960.522 E(ANGL)=1722.767 | | E(DIHE)=2282.565 E(IMPR)=354.827 E(VDW )=295.263 E(ELEC)=-15691.948 | | E(HARM)=0.000 E(CDIH)=13.957 E(NCS )=0.000 E(NOE )=34.189 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=154.418 E(kin)=51.164 temperature=3.614 | | Etotal =132.611 grad(E)=0.393 E(BOND)=37.692 E(ANGL)=48.295 | | E(DIHE)=9.712 E(IMPR)=20.293 E(VDW )=83.167 E(ELEC)=143.996 | | E(HARM)=0.000 E(CDIH)=4.656 E(NCS )=0.000 E(NOE )=9.056 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 569539 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569498 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569843 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570149 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3031.932 E(kin)=6046.515 temperature=427.142 | | Etotal =-9078.447 grad(E)=32.197 E(BOND)=1955.364 E(ANGL)=1712.155 | | E(DIHE)=2272.789 E(IMPR)=377.815 E(VDW )=292.046 E(ELEC)=-15731.047 | | E(HARM)=0.000 E(CDIH)=12.823 E(NCS )=0.000 E(NOE )=29.607 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3098.145 E(kin)=6010.036 temperature=424.565 | | Etotal =-9108.181 grad(E)=32.217 E(BOND)=1957.957 E(ANGL)=1728.854 | | E(DIHE)=2278.782 E(IMPR)=360.139 E(VDW )=318.742 E(ELEC)=-15795.498 | | E(HARM)=0.000 E(CDIH)=10.654 E(NCS )=0.000 E(NOE )=32.190 | | 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)=30.056 E(kin)=40.402 temperature=2.854 | | Etotal =50.933 grad(E)=0.166 E(BOND)=30.853 E(ANGL)=32.053 | | E(DIHE)=8.689 E(IMPR)=12.888 E(VDW )=26.245 E(ELEC)=60.581 | | E(HARM)=0.000 E(CDIH)=4.140 E(NCS )=0.000 E(NOE )=5.718 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3015.956 E(kin)=6031.982 temperature=426.115 | | Etotal =-9047.938 grad(E)=32.304 E(BOND)=1959.881 E(ANGL)=1724.289 | | E(DIHE)=2281.619 E(IMPR)=356.155 E(VDW )=301.133 E(ELEC)=-15717.836 | | E(HARM)=0.000 E(CDIH)=13.131 E(NCS )=0.000 E(NOE )=33.690 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=142.693 E(kin)=50.319 temperature=3.555 | | Etotal =122.668 grad(E)=0.354 E(BOND)=36.121 E(ANGL)=44.868 | | E(DIHE)=9.607 E(IMPR)=18.859 E(VDW )=73.913 E(ELEC)=135.938 | | E(HARM)=0.000 E(CDIH)=4.753 E(NCS )=0.000 E(NOE )=8.392 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 26.47397 0.05806 -16.12776 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: 849 atoms have been selected out of 4749 SELRPN: 849 atoms have been selected out of 4749 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: 849 atoms have been selected out of 4749 SELRPN: 849 atoms have been selected out of 4749 SELRPN: 849 atoms have been selected out of 4749 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4749 atoms have been selected out of 4749 SELRPN: 4749 atoms have been selected out of 4749 SELRPN: 4749 atoms have been selected out of 4749 SELRPN: 4749 atoms have been selected out of 4749 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: 7 atoms have been selected out of 4749 SELRPN: 7 atoms have been selected out of 4749 SELRPN: 7 atoms have been selected out of 4749 SELRPN: 7 atoms have been selected out of 4749 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: 5 atoms have been selected out of 4749 SELRPN: 5 atoms have been selected out of 4749 SELRPN: 5 atoms have been selected out of 4749 SELRPN: 5 atoms have been selected out of 4749 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: 7 atoms have been selected out of 4749 SELRPN: 7 atoms have been selected out of 4749 SELRPN: 7 atoms have been selected out of 4749 SELRPN: 7 atoms have been selected out of 4749 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 4749 SELRPN: 6 atoms have been selected out of 4749 SELRPN: 6 atoms have been selected out of 4749 SELRPN: 6 atoms have been selected out of 4749 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4749 SELRPN: 102 atoms have been selected out of 4749 SELRPN: 102 atoms have been selected out of 4749 SELRPN: 95 atoms have been selected out of 4749 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4749 SELRPN: 102 atoms have been selected out of 4749 SELRPN: 102 atoms have been selected out of 4749 SELRPN: 102 atoms have been selected out of 4749 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4749 SELRPN: 102 atoms have been selected out of 4749 SELRPN: 102 atoms have been selected out of 4749 SELRPN: 102 atoms have been selected out of 4749 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4749 SELRPN: 102 atoms have been selected out of 4749 SELRPN: 102 atoms have been selected out of 4749 SELRPN: 102 atoms have been selected out of 4749 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4749 SELRPN: 102 atoms have been selected out of 4749 SELRPN: 102 atoms have been selected out of 4749 SELRPN: 102 atoms have been selected out of 4749 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4749 atoms have been selected out of 4749 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4749 atoms have been selected out of 4749 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4749 atoms have been selected out of 4749 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= 14247 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 26.47397 0.05806 -16.12776 velocity [A/ps] : -0.01506 -0.01077 -0.01229 ang. mom. [amu A/ps] : -39878.71318 55608.30246-159712.20868 kin. ener. [Kcal/mol] : 0.14006 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 26.47397 0.05806 -16.12776 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)=-3166.317 E(kin)=5747.289 temperature=406.004 | | Etotal =-8913.606 grad(E)=31.977 E(BOND)=1919.560 E(ANGL)=1761.674 | | E(DIHE)=2272.789 E(IMPR)=528.941 E(VDW )=292.046 E(ELEC)=-15731.047 | | E(HARM)=0.000 E(CDIH)=12.823 E(NCS )=0.000 E(NOE )=29.607 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 570318 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570085 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569928 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569776 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3657.066 E(kin)=5621.326 temperature=397.105 | | Etotal =-9278.392 grad(E)=31.699 E(BOND)=1871.153 E(ANGL)=1670.167 | | E(DIHE)=2297.783 E(IMPR)=355.608 E(VDW )=380.683 E(ELEC)=-15908.148 | | E(HARM)=0.000 E(CDIH)=10.999 E(NCS )=0.000 E(NOE )=43.363 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3498.851 E(kin)=5720.882 temperature=404.138 | | Etotal =-9219.734 grad(E)=31.519 E(BOND)=1903.284 E(ANGL)=1666.782 | | E(DIHE)=2279.178 E(IMPR)=384.891 E(VDW )=336.300 E(ELEC)=-15840.365 | | E(HARM)=0.000 E(CDIH)=12.754 E(NCS )=0.000 E(NOE )=37.443 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=163.020 E(kin)=57.417 temperature=4.056 | | Etotal =136.703 grad(E)=0.300 E(BOND)=39.897 E(ANGL)=47.076 | | E(DIHE)=5.629 E(IMPR)=38.582 E(VDW )=18.448 E(ELEC)=54.575 | | E(HARM)=0.000 E(CDIH)=3.218 E(NCS )=0.000 E(NOE )=5.786 | | 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 569547 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569618 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569541 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3788.903 E(kin)=5692.131 temperature=402.107 | | Etotal =-9481.034 grad(E)=31.105 E(BOND)=1837.890 E(ANGL)=1611.813 | | E(DIHE)=2265.188 E(IMPR)=347.202 E(VDW )=297.992 E(ELEC)=-15875.042 | | E(HARM)=0.000 E(CDIH)=8.129 E(NCS )=0.000 E(NOE )=25.795 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-3727.408 E(kin)=5679.913 temperature=401.244 | | Etotal =-9407.321 grad(E)=31.156 E(BOND)=1873.999 E(ANGL)=1621.977 | | E(DIHE)=2275.037 E(IMPR)=354.208 E(VDW )=327.184 E(ELEC)=-15908.211 | | E(HARM)=0.000 E(CDIH)=12.919 E(NCS )=0.000 E(NOE )=35.566 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.606 E(kin)=43.778 temperature=3.093 | | Etotal =61.119 grad(E)=0.325 E(BOND)=36.137 E(ANGL)=26.609 | | E(DIHE)=16.197 E(IMPR)=7.466 E(VDW )=41.014 E(ELEC)=29.989 | | E(HARM)=0.000 E(CDIH)=4.362 E(NCS )=0.000 E(NOE )=5.169 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3613.130 E(kin)=5700.397 temperature=402.691 | | Etotal =-9313.527 grad(E)=31.337 E(BOND)=1888.641 E(ANGL)=1644.380 | | E(DIHE)=2277.107 E(IMPR)=369.549 E(VDW )=331.742 E(ELEC)=-15874.288 | | E(HARM)=0.000 E(CDIH)=12.837 E(NCS )=0.000 E(NOE )=36.505 | | 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 100 steps ----------------------- | E(kin)+E(total)=165.491 E(kin)=55.011 temperature=3.886 | | Etotal =141.453 grad(E)=0.362 E(BOND)=40.783 E(ANGL)=44.316 | | E(DIHE)=12.301 E(IMPR)=31.742 E(VDW )=32.125 E(ELEC)=55.585 | | E(HARM)=0.000 E(CDIH)=3.834 E(NCS )=0.000 E(NOE )=5.566 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 569736 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570094 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570311 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570625 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3816.599 E(kin)=5671.114 temperature=400.623 | | Etotal =-9487.713 grad(E)=30.698 E(BOND)=1793.620 E(ANGL)=1667.668 | | E(DIHE)=2268.067 E(IMPR)=354.423 E(VDW )=371.825 E(ELEC)=-15980.178 | | E(HARM)=0.000 E(CDIH)=9.479 E(NCS )=0.000 E(NOE )=27.382 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3781.433 E(kin)=5663.876 temperature=400.111 | | Etotal =-9445.309 grad(E)=31.078 E(BOND)=1860.367 E(ANGL)=1615.003 | | E(DIHE)=2267.115 E(IMPR)=363.659 E(VDW )=298.001 E(ELEC)=-15894.803 | | E(HARM)=0.000 E(CDIH)=10.857 E(NCS )=0.000 E(NOE )=34.492 | | 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 50 steps ----------------------- | E(kin)+E(total)=25.086 E(kin)=36.014 temperature=2.544 | | Etotal =42.925 grad(E)=0.266 E(BOND)=27.411 E(ANGL)=31.158 | | E(DIHE)=12.270 E(IMPR)=12.353 E(VDW )=36.689 E(ELEC)=50.747 | | E(HARM)=0.000 E(CDIH)=2.831 E(NCS )=0.000 E(NOE )=5.557 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3669.231 E(kin)=5688.224 temperature=401.831 | | Etotal =-9357.454 grad(E)=31.251 E(BOND)=1879.217 E(ANGL)=1634.588 | | E(DIHE)=2273.777 E(IMPR)=367.586 E(VDW )=320.495 E(ELEC)=-15881.126 | | E(HARM)=0.000 E(CDIH)=12.177 E(NCS )=0.000 E(NOE )=35.834 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=157.361 E(kin)=52.405 temperature=3.702 | | Etotal =133.464 grad(E)=0.354 E(BOND)=39.204 E(ANGL)=42.716 | | E(DIHE)=13.162 E(IMPR)=27.023 E(VDW )=37.279 E(ELEC)=54.879 | | E(HARM)=0.000 E(CDIH)=3.652 E(NCS )=0.000 E(NOE )=5.643 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 570850 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571281 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571741 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572416 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3908.318 E(kin)=5642.593 temperature=398.608 | | Etotal =-9550.911 grad(E)=30.789 E(BOND)=1847.640 E(ANGL)=1636.821 | | E(DIHE)=2267.343 E(IMPR)=363.545 E(VDW )=333.550 E(ELEC)=-16043.496 | | E(HARM)=0.000 E(CDIH)=15.578 E(NCS )=0.000 E(NOE )=28.109 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3843.692 E(kin)=5673.222 temperature=400.771 | | Etotal =-9516.913 grad(E)=31.015 E(BOND)=1865.494 E(ANGL)=1618.184 | | E(DIHE)=2266.565 E(IMPR)=361.590 E(VDW )=364.160 E(ELEC)=-16036.304 | | E(HARM)=0.000 E(CDIH)=11.936 E(NCS )=0.000 E(NOE )=31.463 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.062 E(kin)=37.073 temperature=2.619 | | Etotal =57.184 grad(E)=0.250 E(BOND)=32.928 E(ANGL)=36.352 | | E(DIHE)=7.755 E(IMPR)=8.854 E(VDW )=21.417 E(ELEC)=22.832 | | E(HARM)=0.000 E(CDIH)=2.965 E(NCS )=0.000 E(NOE )=2.294 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3712.846 E(kin)=5684.473 temperature=401.566 | | Etotal =-9397.319 grad(E)=31.192 E(BOND)=1875.786 E(ANGL)=1630.487 | | E(DIHE)=2271.974 E(IMPR)=366.087 E(VDW )=331.411 E(ELEC)=-15919.921 | | E(HARM)=0.000 E(CDIH)=12.117 E(NCS )=0.000 E(NOE )=34.741 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=157.297 E(kin)=49.452 temperature=3.493 | | Etotal =137.639 grad(E)=0.347 E(BOND)=38.198 E(ANGL)=41.825 | | E(DIHE)=12.438 E(IMPR)=23.959 E(VDW )=38.916 E(ELEC)=83.091 | | E(HARM)=0.000 E(CDIH)=3.495 E(NCS )=0.000 E(NOE )=5.365 | | 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] : 26.47397 0.05806 -16.12776 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: 849 atoms have been selected out of 4749 SELRPN: 849 atoms have been selected out of 4749 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: 849 atoms have been selected out of 4749 SELRPN: 849 atoms have been selected out of 4749 SELRPN: 849 atoms have been selected out of 4749 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4749 atoms have been selected out of 4749 SELRPN: 4749 atoms have been selected out of 4749 SELRPN: 4749 atoms have been selected out of 4749 SELRPN: 4749 atoms have been selected out of 4749 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: 7 atoms have been selected out of 4749 SELRPN: 7 atoms have been selected out of 4749 SELRPN: 7 atoms have been selected out of 4749 SELRPN: 7 atoms have been selected out of 4749 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: 5 atoms have been selected out of 4749 SELRPN: 5 atoms have been selected out of 4749 SELRPN: 5 atoms have been selected out of 4749 SELRPN: 5 atoms have been selected out of 4749 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: 7 atoms have been selected out of 4749 SELRPN: 7 atoms have been selected out of 4749 SELRPN: 7 atoms have been selected out of 4749 SELRPN: 7 atoms have been selected out of 4749 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 4749 SELRPN: 6 atoms have been selected out of 4749 SELRPN: 6 atoms have been selected out of 4749 SELRPN: 6 atoms have been selected out of 4749 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4749 SELRPN: 102 atoms have been selected out of 4749 SELRPN: 102 atoms have been selected out of 4749 SELRPN: 95 atoms have been selected out of 4749 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4749 SELRPN: 102 atoms have been selected out of 4749 SELRPN: 102 atoms have been selected out of 4749 SELRPN: 102 atoms have been selected out of 4749 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4749 SELRPN: 102 atoms have been selected out of 4749 SELRPN: 102 atoms have been selected out of 4749 SELRPN: 102 atoms have been selected out of 4749 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4749 SELRPN: 102 atoms have been selected out of 4749 SELRPN: 102 atoms have been selected out of 4749 SELRPN: 102 atoms have been selected out of 4749 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4749 SELRPN: 102 atoms have been selected out of 4749 SELRPN: 102 atoms have been selected out of 4749 SELRPN: 102 atoms have been selected out of 4749 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4749 atoms have been selected out of 4749 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4749 atoms have been selected out of 4749 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4749 atoms have been selected out of 4749 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= 14247 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 26.47397 0.05806 -16.12776 velocity [A/ps] : -0.02041 -0.01095 0.06906 ang. mom. [amu A/ps] : 49840.76827 9872.15638 144019.92110 kin. ener. [Kcal/mol] : 1.50575 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 26.47397 0.05806 -16.12776 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)=-4094.659 E(kin)=5295.744 temperature=374.105 | | Etotal =-9390.403 grad(E)=30.638 E(BOND)=1813.435 E(ANGL)=1686.115 | | E(DIHE)=2267.343 E(IMPR)=508.963 E(VDW )=333.550 E(ELEC)=-16043.496 | | E(HARM)=0.000 E(CDIH)=15.578 E(NCS )=0.000 E(NOE )=28.109 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 572329 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572414 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572364 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572577 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4539.218 E(kin)=5359.414 temperature=378.603 | | Etotal =-9898.632 grad(E)=30.028 E(BOND)=1741.591 E(ANGL)=1499.345 | | E(DIHE)=2270.656 E(IMPR)=394.862 E(VDW )=396.920 E(ELEC)=-16250.343 | | E(HARM)=0.000 E(CDIH)=16.854 E(NCS )=0.000 E(NOE )=31.482 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4378.499 E(kin)=5364.389 temperature=378.955 | | Etotal =-9742.889 grad(E)=30.141 E(BOND)=1802.020 E(ANGL)=1526.289 | | E(DIHE)=2267.754 E(IMPR)=400.321 E(VDW )=336.454 E(ELEC)=-16120.685 | | E(HARM)=0.000 E(CDIH)=13.685 E(NCS )=0.000 E(NOE )=31.273 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=139.514 E(kin)=50.243 temperature=3.549 | | Etotal =118.839 grad(E)=0.266 E(BOND)=32.844 E(ANGL)=46.945 | | E(DIHE)=6.277 E(IMPR)=28.937 E(VDW )=37.435 E(ELEC)=79.094 | | E(HARM)=0.000 E(CDIH)=2.390 E(NCS )=0.000 E(NOE )=3.581 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 572595 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572948 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573448 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573498 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4560.910 E(kin)=5328.583 temperature=376.425 | | Etotal =-9889.493 grad(E)=29.869 E(BOND)=1786.502 E(ANGL)=1498.734 | | E(DIHE)=2269.879 E(IMPR)=374.085 E(VDW )=501.183 E(ELEC)=-16358.006 | | E(HARM)=0.000 E(CDIH)=12.421 E(NCS )=0.000 E(NOE )=25.708 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4615.005 E(kin)=5310.593 temperature=375.154 | | Etotal =-9925.598 grad(E)=29.802 E(BOND)=1780.183 E(ANGL)=1494.913 | | E(DIHE)=2278.834 E(IMPR)=372.631 E(VDW )=406.556 E(ELEC)=-16305.974 | | E(HARM)=0.000 E(CDIH)=11.542 E(NCS )=0.000 E(NOE )=35.717 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.039 E(kin)=38.529 temperature=2.722 | | Etotal =44.311 grad(E)=0.230 E(BOND)=28.388 E(ANGL)=21.594 | | E(DIHE)=8.462 E(IMPR)=13.814 E(VDW )=50.050 E(ELEC)=37.028 | | E(HARM)=0.000 E(CDIH)=2.645 E(NCS )=0.000 E(NOE )=5.434 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4496.752 E(kin)=5337.491 temperature=377.054 | | Etotal =-9834.243 grad(E)=29.972 E(BOND)=1791.102 E(ANGL)=1510.601 | | E(DIHE)=2273.294 E(IMPR)=386.476 E(VDW )=371.505 E(ELEC)=-16213.329 | | E(HARM)=0.000 E(CDIH)=12.614 E(NCS )=0.000 E(NOE )=33.495 | | 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)=155.556 E(kin)=52.230 temperature=3.690 | | Etotal =128.019 grad(E)=0.301 E(BOND)=32.581 E(ANGL)=39.764 | | E(DIHE)=9.284 E(IMPR)=26.566 E(VDW )=56.407 E(ELEC)=111.339 | | E(HARM)=0.000 E(CDIH)=2.739 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 | ------------------------------------------------------------------------------- NBONDS: found 573612 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573927 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574384 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575024 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4600.437 E(kin)=5345.920 temperature=377.650 | | Etotal =-9946.357 grad(E)=29.813 E(BOND)=1786.086 E(ANGL)=1444.446 | | E(DIHE)=2300.633 E(IMPR)=366.438 E(VDW )=435.533 E(ELEC)=-16337.335 | | E(HARM)=0.000 E(CDIH)=11.334 E(NCS )=0.000 E(NOE )=46.508 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4594.777 E(kin)=5313.797 temperature=375.381 | | Etotal =-9908.573 grad(E)=29.851 E(BOND)=1780.345 E(ANGL)=1494.092 | | E(DIHE)=2280.752 E(IMPR)=370.165 E(VDW )=453.765 E(ELEC)=-16334.331 | | E(HARM)=0.000 E(CDIH)=12.400 E(NCS )=0.000 E(NOE )=34.239 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.975 E(kin)=32.322 temperature=2.283 | | Etotal =38.745 grad(E)=0.177 E(BOND)=18.332 E(ANGL)=23.298 | | E(DIHE)=8.721 E(IMPR)=8.988 E(VDW )=24.947 E(ELEC)=14.067 | | E(HARM)=0.000 E(CDIH)=2.534 E(NCS )=0.000 E(NOE )=5.227 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4529.427 E(kin)=5329.593 temperature=376.497 | | Etotal =-9859.020 grad(E)=29.931 E(BOND)=1787.516 E(ANGL)=1505.098 | | E(DIHE)=2275.780 E(IMPR)=381.039 E(VDW )=398.925 E(ELEC)=-16253.663 | | E(HARM)=0.000 E(CDIH)=12.542 E(NCS )=0.000 E(NOE )=33.743 | | 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 150 steps ----------------------- | E(kin)+E(total)=136.050 E(kin)=47.871 temperature=3.382 | | Etotal =112.490 grad(E)=0.272 E(BOND)=29.076 E(ANGL)=35.995 | | E(DIHE)=9.756 E(IMPR)=23.592 E(VDW )=61.906 E(ELEC)=107.629 | | E(HARM)=0.000 E(CDIH)=2.674 E(NCS )=0.000 E(NOE )=5.161 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 575293 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575995 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576527 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4789.638 E(kin)=5322.153 temperature=375.971 | | Etotal =-10111.791 grad(E)=29.517 E(BOND)=1785.351 E(ANGL)=1488.196 | | E(DIHE)=2273.945 E(IMPR)=357.159 E(VDW )=483.224 E(ELEC)=-16546.411 | | E(HARM)=0.000 E(CDIH)=16.802 E(NCS )=0.000 E(NOE )=29.944 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4682.424 E(kin)=5330.803 temperature=376.582 | | Etotal =-10013.227 grad(E)=29.766 E(BOND)=1776.890 E(ANGL)=1493.018 | | E(DIHE)=2277.707 E(IMPR)=359.452 E(VDW )=452.006 E(ELEC)=-16421.277 | | E(HARM)=0.000 E(CDIH)=15.655 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=49.731 E(kin)=25.125 temperature=1.775 | | Etotal =60.712 grad(E)=0.153 E(BOND)=27.780 E(ANGL)=23.505 | | E(DIHE)=12.458 E(IMPR)=14.716 E(VDW )=29.403 E(ELEC)=99.004 | | E(HARM)=0.000 E(CDIH)=3.650 E(NCS )=0.000 E(NOE )=2.943 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4567.676 E(kin)=5329.895 temperature=376.518 | | Etotal =-9897.572 grad(E)=29.890 E(BOND)=1784.860 E(ANGL)=1502.078 | | E(DIHE)=2276.262 E(IMPR)=375.642 E(VDW )=412.195 E(ELEC)=-16295.567 | | E(HARM)=0.000 E(CDIH)=13.321 E(NCS )=0.000 E(NOE )=33.638 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=137.439 E(kin)=43.322 temperature=3.060 | | Etotal =121.945 grad(E)=0.258 E(BOND)=29.123 E(ANGL)=33.723 | | E(DIHE)=10.530 E(IMPR)=23.642 E(VDW )=60.155 E(ELEC)=128.086 | | E(HARM)=0.000 E(CDIH)=3.242 E(NCS )=0.000 E(NOE )=4.709 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 26.47397 0.05806 -16.12776 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: 849 atoms have been selected out of 4749 SELRPN: 849 atoms have been selected out of 4749 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: 849 atoms have been selected out of 4749 SELRPN: 849 atoms have been selected out of 4749 SELRPN: 849 atoms have been selected out of 4749 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4749 atoms have been selected out of 4749 SELRPN: 4749 atoms have been selected out of 4749 SELRPN: 4749 atoms have been selected out of 4749 SELRPN: 4749 atoms have been selected out of 4749 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: 7 atoms have been selected out of 4749 SELRPN: 7 atoms have been selected out of 4749 SELRPN: 7 atoms have been selected out of 4749 SELRPN: 7 atoms have been selected out of 4749 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: 5 atoms have been selected out of 4749 SELRPN: 5 atoms have been selected out of 4749 SELRPN: 5 atoms have been selected out of 4749 SELRPN: 5 atoms have been selected out of 4749 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: 7 atoms have been selected out of 4749 SELRPN: 7 atoms have been selected out of 4749 SELRPN: 7 atoms have been selected out of 4749 SELRPN: 7 atoms have been selected out of 4749 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 4749 SELRPN: 6 atoms have been selected out of 4749 SELRPN: 6 atoms have been selected out of 4749 SELRPN: 6 atoms have been selected out of 4749 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4749 SELRPN: 102 atoms have been selected out of 4749 SELRPN: 102 atoms have been selected out of 4749 SELRPN: 95 atoms have been selected out of 4749 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4749 SELRPN: 102 atoms have been selected out of 4749 SELRPN: 102 atoms have been selected out of 4749 SELRPN: 102 atoms have been selected out of 4749 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4749 SELRPN: 102 atoms have been selected out of 4749 SELRPN: 102 atoms have been selected out of 4749 SELRPN: 102 atoms have been selected out of 4749 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4749 SELRPN: 102 atoms have been selected out of 4749 SELRPN: 102 atoms have been selected out of 4749 SELRPN: 102 atoms have been selected out of 4749 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4749 SELRPN: 102 atoms have been selected out of 4749 SELRPN: 102 atoms have been selected out of 4749 SELRPN: 102 atoms have been selected out of 4749 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4749 atoms have been selected out of 4749 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4749 atoms have been selected out of 4749 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4749 atoms have been selected out of 4749 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= 14247 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 26.47397 0.05806 -16.12776 velocity [A/ps] : 0.04947 0.01315 -0.00682 ang. mom. [amu A/ps] :-145179.02525 119423.81669 74681.93182 kin. ener. [Kcal/mol] : 0.75680 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 26.47397 0.05806 -16.12776 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)=-4943.574 E(kin)=5010.706 temperature=353.970 | | Etotal =-9954.280 grad(E)=29.455 E(BOND)=1753.348 E(ANGL)=1534.846 | | E(DIHE)=2273.945 E(IMPR)=500.022 E(VDW )=483.224 E(ELEC)=-16546.411 | | E(HARM)=0.000 E(CDIH)=16.802 E(NCS )=0.000 E(NOE )=29.944 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 577042 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577264 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577142 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5400.276 E(kin)=4935.702 temperature=348.671 | | Etotal =-10335.978 grad(E)=28.968 E(BOND)=1738.492 E(ANGL)=1438.949 | | E(DIHE)=2275.108 E(IMPR)=325.433 E(VDW )=464.375 E(ELEC)=-16629.694 | | E(HARM)=0.000 E(CDIH)=11.692 E(NCS )=0.000 E(NOE )=39.667 | | 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)=-5249.641 E(kin)=5009.621 temperature=353.893 | | Etotal =-10259.262 grad(E)=28.957 E(BOND)=1699.356 E(ANGL)=1479.888 | | E(DIHE)=2279.948 E(IMPR)=372.162 E(VDW )=450.149 E(ELEC)=-16591.705 | | E(HARM)=0.000 E(CDIH)=13.954 E(NCS )=0.000 E(NOE )=36.987 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=141.585 E(kin)=51.724 temperature=3.654 | | Etotal =115.374 grad(E)=0.342 E(BOND)=39.687 E(ANGL)=46.029 | | E(DIHE)=6.423 E(IMPR)=40.562 E(VDW )=10.307 E(ELEC)=26.371 | | E(HARM)=0.000 E(CDIH)=5.179 E(NCS )=0.000 E(NOE )=5.437 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 577124 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577238 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577452 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577645 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5523.876 E(kin)=4917.665 temperature=347.397 | | Etotal =-10441.541 grad(E)=28.863 E(BOND)=1711.488 E(ANGL)=1454.169 | | E(DIHE)=2275.031 E(IMPR)=352.272 E(VDW )=516.862 E(ELEC)=-16785.576 | | E(HARM)=0.000 E(CDIH)=9.316 E(NCS )=0.000 E(NOE )=24.897 | | 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)=-5457.231 E(kin)=4968.759 temperature=351.006 | | Etotal =-10425.989 grad(E)=28.735 E(BOND)=1682.567 E(ANGL)=1417.654 | | E(DIHE)=2289.456 E(IMPR)=349.731 E(VDW )=477.732 E(ELEC)=-16686.177 | | E(HARM)=0.000 E(CDIH)=12.018 E(NCS )=0.000 E(NOE )=31.030 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.887 E(kin)=34.217 temperature=2.417 | | Etotal =54.099 grad(E)=0.206 E(BOND)=41.174 E(ANGL)=21.884 | | E(DIHE)=8.652 E(IMPR)=13.125 E(VDW )=24.343 E(ELEC)=49.138 | | E(HARM)=0.000 E(CDIH)=2.396 E(NCS )=0.000 E(NOE )=7.239 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-5353.436 E(kin)=4989.190 temperature=352.450 | | Etotal =-10342.626 grad(E)=28.846 E(BOND)=1690.961 E(ANGL)=1448.771 | | E(DIHE)=2284.702 E(IMPR)=360.946 E(VDW )=463.940 E(ELEC)=-16638.941 | | E(HARM)=0.000 E(CDIH)=12.986 E(NCS )=0.000 E(NOE )=34.009 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=147.511 E(kin)=48.379 temperature=3.418 | | Etotal =122.754 grad(E)=0.303 E(BOND)=41.300 E(ANGL)=47.613 | | E(DIHE)=8.981 E(IMPR)=32.164 E(VDW )=23.229 E(ELEC)=61.532 | | E(HARM)=0.000 E(CDIH)=4.150 E(NCS )=0.000 E(NOE )=7.060 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 577715 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578029 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577998 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578236 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5496.392 E(kin)=4927.437 temperature=348.087 | | Etotal =-10423.829 grad(E)=28.969 E(BOND)=1695.747 E(ANGL)=1446.620 | | E(DIHE)=2264.522 E(IMPR)=340.140 E(VDW )=549.628 E(ELEC)=-16772.365 | | E(HARM)=0.000 E(CDIH)=10.199 E(NCS )=0.000 E(NOE )=41.680 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5525.294 E(kin)=4951.778 temperature=349.807 | | Etotal =-10477.072 grad(E)=28.671 E(BOND)=1681.888 E(ANGL)=1417.764 | | E(DIHE)=2264.899 E(IMPR)=354.140 E(VDW )=540.900 E(ELEC)=-16782.652 | | E(HARM)=0.000 E(CDIH)=11.473 E(NCS )=0.000 E(NOE )=34.516 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.887 E(kin)=25.525 temperature=1.803 | | Etotal =29.844 grad(E)=0.167 E(BOND)=30.378 E(ANGL)=23.573 | | E(DIHE)=7.005 E(IMPR)=17.557 E(VDW )=10.759 E(ELEC)=33.740 | | E(HARM)=0.000 E(CDIH)=2.852 E(NCS )=0.000 E(NOE )=5.565 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-5410.722 E(kin)=4976.719 temperature=351.569 | | Etotal =-10387.441 grad(E)=28.788 E(BOND)=1687.937 E(ANGL)=1438.435 | | E(DIHE)=2278.101 E(IMPR)=358.678 E(VDW )=489.593 E(ELEC)=-16686.845 | | E(HARM)=0.000 E(CDIH)=12.482 E(NCS )=0.000 E(NOE )=34.178 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=145.408 E(kin)=45.701 temperature=3.228 | | Etotal =119.831 grad(E)=0.278 E(BOND)=38.249 E(ANGL)=43.706 | | E(DIHE)=12.541 E(IMPR)=28.333 E(VDW )=41.407 E(ELEC)=86.563 | | E(HARM)=0.000 E(CDIH)=3.834 E(NCS )=0.000 E(NOE )=6.604 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 578147 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578332 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578472 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5517.521 E(kin)=4964.501 temperature=350.705 | | Etotal =-10482.022 grad(E)=28.659 E(BOND)=1697.770 E(ANGL)=1430.213 | | E(DIHE)=2256.456 E(IMPR)=343.748 E(VDW )=513.284 E(ELEC)=-16765.536 | | E(HARM)=0.000 E(CDIH)=11.783 E(NCS )=0.000 E(NOE )=30.261 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5523.958 E(kin)=4957.579 temperature=350.216 | | Etotal =-10481.537 grad(E)=28.650 E(BOND)=1678.337 E(ANGL)=1409.765 | | E(DIHE)=2262.359 E(IMPR)=348.103 E(VDW )=509.504 E(ELEC)=-16737.946 | | E(HARM)=0.000 E(CDIH)=12.151 E(NCS )=0.000 E(NOE )=36.190 | | 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)=17.353 E(kin)=29.093 temperature=2.055 | | Etotal =31.400 grad(E)=0.255 E(BOND)=32.627 E(ANGL)=27.490 | | E(DIHE)=6.512 E(IMPR)=11.120 E(VDW )=23.850 E(ELEC)=26.327 | | E(HARM)=0.000 E(CDIH)=3.081 E(NCS )=0.000 E(NOE )=5.313 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5439.031 E(kin)=4971.934 temperature=351.231 | | Etotal =-10410.965 grad(E)=28.754 E(BOND)=1685.537 E(ANGL)=1431.268 | | E(DIHE)=2274.166 E(IMPR)=356.034 E(VDW )=494.571 E(ELEC)=-16699.620 | | E(HARM)=0.000 E(CDIH)=12.399 E(NCS )=0.000 E(NOE )=34.681 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=135.415 E(kin)=42.973 temperature=3.036 | | Etotal =112.588 grad(E)=0.279 E(BOND)=37.157 E(ANGL)=42.139 | | E(DIHE)=13.230 E(IMPR)=25.572 E(VDW )=38.761 E(ELEC)=79.264 | | E(HARM)=0.000 E(CDIH)=3.663 E(NCS )=0.000 E(NOE )=6.366 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 26.47397 0.05806 -16.12776 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: 849 atoms have been selected out of 4749 SELRPN: 849 atoms have been selected out of 4749 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: 849 atoms have been selected out of 4749 SELRPN: 849 atoms have been selected out of 4749 SELRPN: 849 atoms have been selected out of 4749 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4749 atoms have been selected out of 4749 SELRPN: 4749 atoms have been selected out of 4749 SELRPN: 4749 atoms have been selected out of 4749 SELRPN: 4749 atoms have been selected out of 4749 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: 7 atoms have been selected out of 4749 SELRPN: 7 atoms have been selected out of 4749 SELRPN: 7 atoms have been selected out of 4749 SELRPN: 7 atoms have been selected out of 4749 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: 5 atoms have been selected out of 4749 SELRPN: 5 atoms have been selected out of 4749 SELRPN: 5 atoms have been selected out of 4749 SELRPN: 5 atoms have been selected out of 4749 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: 7 atoms have been selected out of 4749 SELRPN: 7 atoms have been selected out of 4749 SELRPN: 7 atoms have been selected out of 4749 SELRPN: 7 atoms have been selected out of 4749 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 4749 SELRPN: 6 atoms have been selected out of 4749 SELRPN: 6 atoms have been selected out of 4749 SELRPN: 6 atoms have been selected out of 4749 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4749 SELRPN: 102 atoms have been selected out of 4749 SELRPN: 102 atoms have been selected out of 4749 SELRPN: 95 atoms have been selected out of 4749 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4749 SELRPN: 102 atoms have been selected out of 4749 SELRPN: 102 atoms have been selected out of 4749 SELRPN: 102 atoms have been selected out of 4749 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4749 SELRPN: 102 atoms have been selected out of 4749 SELRPN: 102 atoms have been selected out of 4749 SELRPN: 102 atoms have been selected out of 4749 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4749 SELRPN: 102 atoms have been selected out of 4749 SELRPN: 102 atoms have been selected out of 4749 SELRPN: 102 atoms have been selected out of 4749 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4749 SELRPN: 102 atoms have been selected out of 4749 SELRPN: 102 atoms have been selected out of 4749 SELRPN: 102 atoms have been selected out of 4749 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4749 atoms have been selected out of 4749 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4749 atoms have been selected out of 4749 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4749 atoms have been selected out of 4749 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= 14247 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 26.47397 0.05806 -16.12776 velocity [A/ps] : -0.04513 0.01175 -0.02640 ang. mom. [amu A/ps] : 81480.38534-190476.03302-100129.64503 kin. ener. [Kcal/mol] : 0.81505 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 26.47397 0.05806 -16.12776 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)=-5738.657 E(kin)=4589.074 temperature=324.184 | | Etotal =-10327.731 grad(E)=28.745 E(BOND)=1667.502 E(ANGL)=1477.273 | | E(DIHE)=2256.456 E(IMPR)=481.247 E(VDW )=513.284 E(ELEC)=-16765.536 | | E(HARM)=0.000 E(CDIH)=11.783 E(NCS )=0.000 E(NOE )=30.261 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 578402 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578281 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578031 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578088 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6194.556 E(kin)=4639.032 temperature=327.714 | | Etotal =-10833.588 grad(E)=27.594 E(BOND)=1583.341 E(ANGL)=1346.469 | | E(DIHE)=2281.743 E(IMPR)=317.317 E(VDW )=512.412 E(ELEC)=-16941.650 | | E(HARM)=0.000 E(CDIH)=13.583 E(NCS )=0.000 E(NOE )=53.196 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6010.440 E(kin)=4657.090 temperature=328.989 | | Etotal =-10667.530 grad(E)=27.878 E(BOND)=1600.602 E(ANGL)=1362.759 | | E(DIHE)=2265.238 E(IMPR)=344.487 E(VDW )=530.286 E(ELEC)=-16817.992 | | E(HARM)=0.000 E(CDIH)=10.321 E(NCS )=0.000 E(NOE )=36.769 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=140.315 E(kin)=36.695 temperature=2.592 | | Etotal =124.505 grad(E)=0.265 E(BOND)=38.152 E(ANGL)=30.790 | | E(DIHE)=8.339 E(IMPR)=30.323 E(VDW )=24.132 E(ELEC)=56.880 | | E(HARM)=0.000 E(CDIH)=2.969 E(NCS )=0.000 E(NOE )=5.613 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 578096 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578301 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578528 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6328.070 E(kin)=4583.327 temperature=323.778 | | Etotal =-10911.397 grad(E)=27.513 E(BOND)=1634.883 E(ANGL)=1300.456 | | E(DIHE)=2260.214 E(IMPR)=298.807 E(VDW )=497.985 E(ELEC)=-16950.468 | | E(HARM)=0.000 E(CDIH)=6.433 E(NCS )=0.000 E(NOE )=40.294 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6281.616 E(kin)=4616.092 temperature=326.093 | | Etotal =-10897.708 grad(E)=27.483 E(BOND)=1573.946 E(ANGL)=1328.831 | | E(DIHE)=2263.731 E(IMPR)=331.310 E(VDW )=505.512 E(ELEC)=-16949.594 | | E(HARM)=0.000 E(CDIH)=10.332 E(NCS )=0.000 E(NOE )=38.225 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.170 E(kin)=34.983 temperature=2.471 | | Etotal =37.419 grad(E)=0.182 E(BOND)=35.412 E(ANGL)=26.616 | | E(DIHE)=8.452 E(IMPR)=13.799 E(VDW )=20.702 E(ELEC)=31.343 | | E(HARM)=0.000 E(CDIH)=4.698 E(NCS )=0.000 E(NOE )=7.089 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6146.028 E(kin)=4636.591 temperature=327.541 | | Etotal =-10782.619 grad(E)=27.681 E(BOND)=1587.274 E(ANGL)=1345.795 | | E(DIHE)=2264.485 E(IMPR)=337.898 E(VDW )=517.899 E(ELEC)=-16883.793 | | E(HARM)=0.000 E(CDIH)=10.326 E(NCS )=0.000 E(NOE )=37.497 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=169.452 E(kin)=41.296 temperature=2.917 | | Etotal =147.296 grad(E)=0.301 E(BOND)=39.146 E(ANGL)=33.407 | | E(DIHE)=8.430 E(IMPR)=24.461 E(VDW )=25.669 E(ELEC)=80.241 | | E(HARM)=0.000 E(CDIH)=3.929 E(NCS )=0.000 E(NOE )=6.435 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 579007 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579331 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580013 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580339 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6363.425 E(kin)=4550.139 temperature=321.434 | | Etotal =-10913.564 grad(E)=27.565 E(BOND)=1629.276 E(ANGL)=1328.258 | | E(DIHE)=2245.398 E(IMPR)=306.352 E(VDW )=444.928 E(ELEC)=-16906.167 | | E(HARM)=0.000 E(CDIH)=6.172 E(NCS )=0.000 E(NOE )=32.219 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6310.822 E(kin)=4603.854 temperature=325.228 | | Etotal =-10914.676 grad(E)=27.480 E(BOND)=1573.900 E(ANGL)=1308.737 | | E(DIHE)=2260.202 E(IMPR)=316.431 E(VDW )=492.205 E(ELEC)=-16914.567 | | E(HARM)=0.000 E(CDIH)=8.606 E(NCS )=0.000 E(NOE )=39.810 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.283 E(kin)=30.856 temperature=2.180 | | Etotal =44.627 grad(E)=0.164 E(BOND)=42.821 E(ANGL)=22.920 | | E(DIHE)=7.474 E(IMPR)=16.736 E(VDW )=22.370 E(ELEC)=27.044 | | E(HARM)=0.000 E(CDIH)=2.960 E(NCS )=0.000 E(NOE )=3.602 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6200.959 E(kin)=4625.679 temperature=326.770 | | Etotal =-10826.638 grad(E)=27.614 E(BOND)=1582.816 E(ANGL)=1333.442 | | E(DIHE)=2263.057 E(IMPR)=330.743 E(VDW )=509.334 E(ELEC)=-16894.051 | | E(HARM)=0.000 E(CDIH)=9.753 E(NCS )=0.000 E(NOE )=38.268 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=159.765 E(kin)=41.139 temperature=2.906 | | Etotal =137.853 grad(E)=0.280 E(BOND)=40.897 E(ANGL)=34.990 | | E(DIHE)=8.371 E(IMPR)=24.386 E(VDW )=27.437 E(ELEC)=68.896 | | E(HARM)=0.000 E(CDIH)=3.724 E(NCS )=0.000 E(NOE )=5.755 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 580982 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581751 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582418 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6299.220 E(kin)=4620.579 temperature=326.410 | | Etotal =-10919.799 grad(E)=27.340 E(BOND)=1614.577 E(ANGL)=1328.855 | | E(DIHE)=2250.343 E(IMPR)=331.460 E(VDW )=608.811 E(ELEC)=-17100.461 | | E(HARM)=0.000 E(CDIH)=11.878 E(NCS )=0.000 E(NOE )=34.737 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6317.159 E(kin)=4593.941 temperature=324.528 | | Etotal =-10911.100 grad(E)=27.524 E(BOND)=1576.455 E(ANGL)=1347.861 | | E(DIHE)=2258.313 E(IMPR)=310.235 E(VDW )=492.306 E(ELEC)=-16944.549 | | E(HARM)=0.000 E(CDIH)=10.613 E(NCS )=0.000 E(NOE )=37.665 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.773 E(kin)=35.178 temperature=2.485 | | Etotal =40.613 grad(E)=0.320 E(BOND)=42.474 E(ANGL)=33.079 | | E(DIHE)=6.347 E(IMPR)=13.257 E(VDW )=48.134 E(ELEC)=79.119 | | E(HARM)=0.000 E(CDIH)=3.311 E(NCS )=0.000 E(NOE )=5.191 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6230.009 E(kin)=4617.744 temperature=326.210 | | Etotal =-10847.754 grad(E)=27.591 E(BOND)=1581.225 E(ANGL)=1337.047 | | E(DIHE)=2261.871 E(IMPR)=325.616 E(VDW )=505.077 E(ELEC)=-16906.675 | | E(HARM)=0.000 E(CDIH)=9.968 E(NCS )=0.000 E(NOE )=38.117 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=147.788 E(kin)=42.042 temperature=2.970 | | Etotal =126.501 grad(E)=0.293 E(BOND)=41.389 E(ANGL)=35.082 | | E(DIHE)=8.176 E(IMPR)=23.849 E(VDW )=34.615 E(ELEC)=74.854 | | E(HARM)=0.000 E(CDIH)=3.645 E(NCS )=0.000 E(NOE )=5.625 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 26.47397 0.05806 -16.12776 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: 849 atoms have been selected out of 4749 SELRPN: 849 atoms have been selected out of 4749 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: 849 atoms have been selected out of 4749 SELRPN: 849 atoms have been selected out of 4749 SELRPN: 849 atoms have been selected out of 4749 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4749 atoms have been selected out of 4749 SELRPN: 4749 atoms have been selected out of 4749 SELRPN: 4749 atoms have been selected out of 4749 SELRPN: 4749 atoms have been selected out of 4749 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: 7 atoms have been selected out of 4749 SELRPN: 7 atoms have been selected out of 4749 SELRPN: 7 atoms have been selected out of 4749 SELRPN: 7 atoms have been selected out of 4749 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: 5 atoms have been selected out of 4749 SELRPN: 5 atoms have been selected out of 4749 SELRPN: 5 atoms have been selected out of 4749 SELRPN: 5 atoms have been selected out of 4749 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: 7 atoms have been selected out of 4749 SELRPN: 7 atoms have been selected out of 4749 SELRPN: 7 atoms have been selected out of 4749 SELRPN: 7 atoms have been selected out of 4749 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 4749 SELRPN: 6 atoms have been selected out of 4749 SELRPN: 6 atoms have been selected out of 4749 SELRPN: 6 atoms have been selected out of 4749 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4749 SELRPN: 102 atoms have been selected out of 4749 SELRPN: 102 atoms have been selected out of 4749 SELRPN: 95 atoms have been selected out of 4749 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4749 SELRPN: 102 atoms have been selected out of 4749 SELRPN: 102 atoms have been selected out of 4749 SELRPN: 102 atoms have been selected out of 4749 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4749 SELRPN: 102 atoms have been selected out of 4749 SELRPN: 102 atoms have been selected out of 4749 SELRPN: 102 atoms have been selected out of 4749 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4749 SELRPN: 102 atoms have been selected out of 4749 SELRPN: 102 atoms have been selected out of 4749 SELRPN: 102 atoms have been selected out of 4749 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4749 SELRPN: 102 atoms have been selected out of 4749 SELRPN: 102 atoms have been selected out of 4749 SELRPN: 102 atoms have been selected out of 4749 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4749 atoms have been selected out of 4749 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4749 atoms have been selected out of 4749 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4749 atoms have been selected out of 4749 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= 14247 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 26.47397 0.05806 -16.12776 velocity [A/ps] : -0.03540 0.02038 -0.00438 ang. mom. [amu A/ps] : 3898.29457 59499.26204-168238.34148 kin. ener. [Kcal/mol] : 0.47891 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 26.47397 0.05806 -16.12776 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)=-6451.158 E(kin)=4321.890 temperature=305.310 | | Etotal =-10773.048 grad(E)=27.550 E(BOND)=1585.812 E(ANGL)=1374.973 | | E(DIHE)=2250.343 E(IMPR)=460.858 E(VDW )=608.811 E(ELEC)=-17100.461 | | E(HARM)=0.000 E(CDIH)=11.878 E(NCS )=0.000 E(NOE )=34.737 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 582957 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583095 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582884 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6948.440 E(kin)=4283.004 temperature=302.563 | | Etotal =-11231.444 grad(E)=26.491 E(BOND)=1532.646 E(ANGL)=1219.088 | | E(DIHE)=2262.973 E(IMPR)=288.663 E(VDW )=554.190 E(ELEC)=-17140.844 | | E(HARM)=0.000 E(CDIH)=11.889 E(NCS )=0.000 E(NOE )=39.952 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6783.044 E(kin)=4306.658 temperature=304.234 | | Etotal =-11089.702 grad(E)=27.253 E(BOND)=1535.205 E(ANGL)=1295.364 | | E(DIHE)=2254.587 E(IMPR)=328.137 E(VDW )=526.711 E(ELEC)=-17078.964 | | E(HARM)=0.000 E(CDIH)=11.086 E(NCS )=0.000 E(NOE )=38.172 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=163.987 E(kin)=47.216 temperature=3.335 | | Etotal =133.848 grad(E)=0.389 E(BOND)=49.541 E(ANGL)=50.830 | | E(DIHE)=4.552 E(IMPR)=34.923 E(VDW )=32.171 E(ELEC)=41.412 | | E(HARM)=0.000 E(CDIH)=2.766 E(NCS )=0.000 E(NOE )=3.109 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 582970 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582772 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583235 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583401 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7087.737 E(kin)=4244.054 temperature=299.811 | | Etotal =-11331.791 grad(E)=26.891 E(BOND)=1580.040 E(ANGL)=1232.728 | | E(DIHE)=2275.991 E(IMPR)=302.036 E(VDW )=548.052 E(ELEC)=-17319.162 | | E(HARM)=0.000 E(CDIH)=14.404 E(NCS )=0.000 E(NOE )=34.121 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7003.260 E(kin)=4264.427 temperature=301.250 | | Etotal =-11267.687 grad(E)=26.908 E(BOND)=1513.106 E(ANGL)=1241.487 | | E(DIHE)=2266.830 E(IMPR)=304.509 E(VDW )=551.580 E(ELEC)=-17192.779 | | E(HARM)=0.000 E(CDIH)=10.232 E(NCS )=0.000 E(NOE )=37.348 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=54.917 E(kin)=34.926 temperature=2.467 | | Etotal =67.514 grad(E)=0.328 E(BOND)=38.886 E(ANGL)=24.863 | | E(DIHE)=7.969 E(IMPR)=12.513 E(VDW )=16.918 E(ELEC)=60.089 | | E(HARM)=0.000 E(CDIH)=2.793 E(NCS )=0.000 E(NOE )=4.950 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6893.152 E(kin)=4285.542 temperature=302.742 | | Etotal =-11178.694 grad(E)=27.080 E(BOND)=1524.156 E(ANGL)=1268.426 | | E(DIHE)=2260.708 E(IMPR)=316.323 E(VDW )=539.145 E(ELEC)=-17135.871 | | E(HARM)=0.000 E(CDIH)=10.659 E(NCS )=0.000 E(NOE )=37.760 | | 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 100 steps ----------------------- | E(kin)+E(total)=164.553 E(kin)=46.588 temperature=3.291 | | Etotal =138.407 grad(E)=0.399 E(BOND)=45.884 E(ANGL)=48.235 | | E(DIHE)=8.921 E(IMPR)=28.769 E(VDW )=28.552 E(ELEC)=76.820 | | E(HARM)=0.000 E(CDIH)=2.812 E(NCS )=0.000 E(NOE )=4.154 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 583850 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584445 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585045 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7092.449 E(kin)=4307.089 temperature=304.264 | | Etotal =-11399.539 grad(E)=26.683 E(BOND)=1522.808 E(ANGL)=1193.030 | | E(DIHE)=2272.021 E(IMPR)=304.279 E(VDW )=669.518 E(ELEC)=-17421.640 | | E(HARM)=0.000 E(CDIH)=10.294 E(NCS )=0.000 E(NOE )=50.151 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7070.254 E(kin)=4248.883 temperature=300.152 | | Etotal =-11319.137 grad(E)=26.795 E(BOND)=1508.086 E(ANGL)=1240.909 | | E(DIHE)=2267.839 E(IMPR)=300.302 E(VDW )=648.105 E(ELEC)=-17336.804 | | E(HARM)=0.000 E(CDIH)=10.727 E(NCS )=0.000 E(NOE )=41.698 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.939 E(kin)=28.823 temperature=2.036 | | Etotal =33.293 grad(E)=0.210 E(BOND)=36.795 E(ANGL)=26.762 | | E(DIHE)=8.815 E(IMPR)=10.167 E(VDW )=54.584 E(ELEC)=61.521 | | E(HARM)=0.000 E(CDIH)=2.573 E(NCS )=0.000 E(NOE )=4.959 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6952.186 E(kin)=4273.323 temperature=301.879 | | Etotal =-11225.509 grad(E)=26.985 E(BOND)=1518.799 E(ANGL)=1259.253 | | E(DIHE)=2263.085 E(IMPR)=310.983 E(VDW )=575.465 E(ELEC)=-17202.849 | | E(HARM)=0.000 E(CDIH)=10.682 E(NCS )=0.000 E(NOE )=39.073 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=158.485 E(kin)=44.973 temperature=3.177 | | Etotal =132.377 grad(E)=0.373 E(BOND)=43.729 E(ANGL)=44.250 | | E(DIHE)=9.500 E(IMPR)=25.363 E(VDW )=64.613 E(ELEC)=119.029 | | E(HARM)=0.000 E(CDIH)=2.735 E(NCS )=0.000 E(NOE )=4.811 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 585544 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586024 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586728 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7188.401 E(kin)=4224.848 temperature=298.454 | | Etotal =-11413.248 grad(E)=26.851 E(BOND)=1548.474 E(ANGL)=1262.612 | | E(DIHE)=2243.774 E(IMPR)=307.061 E(VDW )=686.243 E(ELEC)=-17498.787 | | E(HARM)=0.000 E(CDIH)=5.605 E(NCS )=0.000 E(NOE )=31.770 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7185.385 E(kin)=4256.704 temperature=300.705 | | Etotal =-11442.089 grad(E)=26.620 E(BOND)=1505.343 E(ANGL)=1232.688 | | E(DIHE)=2259.122 E(IMPR)=305.246 E(VDW )=676.592 E(ELEC)=-17466.533 | | E(HARM)=0.000 E(CDIH)=10.102 E(NCS )=0.000 E(NOE )=35.352 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.413 E(kin)=28.878 temperature=2.040 | | Etotal =28.282 grad(E)=0.242 E(BOND)=31.352 E(ANGL)=26.798 | | E(DIHE)=7.570 E(IMPR)=14.522 E(VDW )=25.100 E(ELEC)=51.331 | | E(HARM)=0.000 E(CDIH)=3.744 E(NCS )=0.000 E(NOE )=6.197 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7010.486 E(kin)=4269.168 temperature=301.585 | | Etotal =-11279.654 grad(E)=26.894 E(BOND)=1515.435 E(ANGL)=1252.612 | | E(DIHE)=2262.094 E(IMPR)=309.548 E(VDW )=600.747 E(ELEC)=-17268.770 | | E(HARM)=0.000 E(CDIH)=10.537 E(NCS )=0.000 E(NOE )=38.143 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=171.029 E(kin)=42.157 temperature=2.978 | | Etotal =148.787 grad(E)=0.379 E(BOND)=41.399 E(ANGL)=42.195 | | E(DIHE)=9.218 E(IMPR)=23.267 E(VDW )=72.154 E(ELEC)=155.953 | | E(HARM)=0.000 E(CDIH)=3.029 E(NCS )=0.000 E(NOE )=5.437 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 26.47397 0.05806 -16.12776 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: 849 atoms have been selected out of 4749 SELRPN: 849 atoms have been selected out of 4749 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: 849 atoms have been selected out of 4749 SELRPN: 849 atoms have been selected out of 4749 SELRPN: 849 atoms have been selected out of 4749 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4749 atoms have been selected out of 4749 SELRPN: 4749 atoms have been selected out of 4749 SELRPN: 4749 atoms have been selected out of 4749 SELRPN: 4749 atoms have been selected out of 4749 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: 7 atoms have been selected out of 4749 SELRPN: 7 atoms have been selected out of 4749 SELRPN: 7 atoms have been selected out of 4749 SELRPN: 7 atoms have been selected out of 4749 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: 5 atoms have been selected out of 4749 SELRPN: 5 atoms have been selected out of 4749 SELRPN: 5 atoms have been selected out of 4749 SELRPN: 5 atoms have been selected out of 4749 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: 7 atoms have been selected out of 4749 SELRPN: 7 atoms have been selected out of 4749 SELRPN: 7 atoms have been selected out of 4749 SELRPN: 7 atoms have been selected out of 4749 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 4749 SELRPN: 6 atoms have been selected out of 4749 SELRPN: 6 atoms have been selected out of 4749 SELRPN: 6 atoms have been selected out of 4749 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4749 SELRPN: 102 atoms have been selected out of 4749 SELRPN: 102 atoms have been selected out of 4749 SELRPN: 95 atoms have been selected out of 4749 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4749 SELRPN: 102 atoms have been selected out of 4749 SELRPN: 102 atoms have been selected out of 4749 SELRPN: 102 atoms have been selected out of 4749 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4749 SELRPN: 102 atoms have been selected out of 4749 SELRPN: 102 atoms have been selected out of 4749 SELRPN: 102 atoms have been selected out of 4749 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4749 SELRPN: 102 atoms have been selected out of 4749 SELRPN: 102 atoms have been selected out of 4749 SELRPN: 102 atoms have been selected out of 4749 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4749 SELRPN: 102 atoms have been selected out of 4749 SELRPN: 102 atoms have been selected out of 4749 SELRPN: 102 atoms have been selected out of 4749 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4749 atoms have been selected out of 4749 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4749 atoms have been selected out of 4749 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4749 atoms have been selected out of 4749 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= 14247 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 26.47397 0.05806 -16.12776 velocity [A/ps] : -0.03741 0.02009 0.05756 ang. mom. [amu A/ps] : 271.24627-107596.97490 96830.09700 kin. ener. [Kcal/mol] : 1.45177 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 26.47397 0.05806 -16.12776 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)=-7430.967 E(kin)=3870.816 temperature=273.445 | | Etotal =-11301.782 grad(E)=27.199 E(BOND)=1520.579 E(ANGL)=1307.851 | | E(DIHE)=2243.774 E(IMPR)=401.183 E(VDW )=686.243 E(ELEC)=-17498.787 | | E(HARM)=0.000 E(CDIH)=5.605 E(NCS )=0.000 E(NOE )=31.770 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 587468 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587685 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587863 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7917.594 E(kin)=3903.277 temperature=275.738 | | Etotal =-11820.872 grad(E)=26.229 E(BOND)=1501.454 E(ANGL)=1137.225 | | E(DIHE)=2264.004 E(IMPR)=282.877 E(VDW )=641.380 E(ELEC)=-17702.814 | | E(HARM)=0.000 E(CDIH)=10.266 E(NCS )=0.000 E(NOE )=44.736 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7736.443 E(kin)=3952.998 temperature=279.250 | | Etotal =-11689.440 grad(E)=26.214 E(BOND)=1485.446 E(ANGL)=1183.326 | | E(DIHE)=2253.847 E(IMPR)=299.041 E(VDW )=665.892 E(ELEC)=-17624.274 | | E(HARM)=0.000 E(CDIH)=9.261 E(NCS )=0.000 E(NOE )=38.020 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=157.006 E(kin)=39.680 temperature=2.803 | | Etotal =133.427 grad(E)=0.282 E(BOND)=31.697 E(ANGL)=45.706 | | E(DIHE)=6.430 E(IMPR)=18.473 E(VDW )=13.364 E(ELEC)=71.306 | | E(HARM)=0.000 E(CDIH)=2.540 E(NCS )=0.000 E(NOE )=5.745 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 588251 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588523 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588991 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7988.529 E(kin)=3887.207 temperature=274.603 | | Etotal =-11875.735 grad(E)=26.059 E(BOND)=1503.326 E(ANGL)=1132.175 | | E(DIHE)=2255.949 E(IMPR)=286.512 E(VDW )=640.265 E(ELEC)=-17730.325 | | E(HARM)=0.000 E(CDIH)=8.793 E(NCS )=0.000 E(NOE )=27.569 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7958.678 E(kin)=3901.244 temperature=275.594 | | Etotal =-11859.923 grad(E)=25.871 E(BOND)=1453.709 E(ANGL)=1157.985 | | E(DIHE)=2256.910 E(IMPR)=276.171 E(VDW )=635.985 E(ELEC)=-17683.174 | | E(HARM)=0.000 E(CDIH)=8.102 E(NCS )=0.000 E(NOE )=34.390 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.818 E(kin)=27.723 temperature=1.958 | | Etotal =31.645 grad(E)=0.278 E(BOND)=31.919 E(ANGL)=22.446 | | E(DIHE)=4.693 E(IMPR)=7.710 E(VDW )=22.783 E(ELEC)=36.504 | | E(HARM)=0.000 E(CDIH)=1.829 E(NCS )=0.000 E(NOE )=5.039 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-7847.560 E(kin)=3927.121 temperature=277.422 | | Etotal =-11774.681 grad(E)=26.042 E(BOND)=1469.578 E(ANGL)=1170.656 | | E(DIHE)=2255.379 E(IMPR)=287.606 E(VDW )=650.938 E(ELEC)=-17653.724 | | E(HARM)=0.000 E(CDIH)=8.681 E(NCS )=0.000 E(NOE )=36.205 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=157.525 E(kin)=42.908 temperature=3.031 | | Etotal =129.105 grad(E)=0.329 E(BOND)=35.547 E(ANGL)=38.170 | | E(DIHE)=5.834 E(IMPR)=18.197 E(VDW )=23.926 E(ELEC)=63.842 | | E(HARM)=0.000 E(CDIH)=2.288 E(NCS )=0.000 E(NOE )=5.700 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 589087 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589482 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590112 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8036.827 E(kin)=3900.287 temperature=275.527 | | Etotal =-11937.115 grad(E)=26.001 E(BOND)=1451.154 E(ANGL)=1136.839 | | E(DIHE)=2260.359 E(IMPR)=274.241 E(VDW )=695.932 E(ELEC)=-17808.584 | | E(HARM)=0.000 E(CDIH)=9.855 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8014.288 E(kin)=3898.989 temperature=275.435 | | Etotal =-11913.277 grad(E)=25.823 E(BOND)=1449.955 E(ANGL)=1140.545 | | E(DIHE)=2260.152 E(IMPR)=272.851 E(VDW )=660.081 E(ELEC)=-17740.427 | | E(HARM)=0.000 E(CDIH)=9.153 E(NCS )=0.000 E(NOE )=34.414 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.303 E(kin)=26.947 temperature=1.904 | | Etotal =30.982 grad(E)=0.250 E(BOND)=33.900 E(ANGL)=19.161 | | E(DIHE)=4.406 E(IMPR)=13.409 E(VDW )=12.561 E(ELEC)=34.942 | | E(HARM)=0.000 E(CDIH)=1.737 E(NCS )=0.000 E(NOE )=4.642 | | 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)=-7903.136 E(kin)=3917.744 temperature=276.760 | | Etotal =-11820.880 grad(E)=25.969 E(BOND)=1463.037 E(ANGL)=1160.619 | | E(DIHE)=2256.970 E(IMPR)=282.687 E(VDW )=653.986 E(ELEC)=-17682.625 | | E(HARM)=0.000 E(CDIH)=8.839 E(NCS )=0.000 E(NOE )=35.608 | | 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 150 steps ----------------------- | E(kin)+E(total)=151.062 E(kin)=40.563 temperature=2.865 | | Etotal =125.302 grad(E)=0.322 E(BOND)=36.208 E(ANGL)=35.989 | | E(DIHE)=5.850 E(IMPR)=18.140 E(VDW )=21.279 E(ELEC)=69.244 | | E(HARM)=0.000 E(CDIH)=2.132 E(NCS )=0.000 E(NOE )=5.437 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 590859 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591650 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592501 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7998.943 E(kin)=3920.904 temperature=276.983 | | Etotal =-11919.847 grad(E)=25.689 E(BOND)=1461.634 E(ANGL)=1145.743 | | E(DIHE)=2262.598 E(IMPR)=286.856 E(VDW )=771.941 E(ELEC)=-17905.706 | | E(HARM)=0.000 E(CDIH)=19.021 E(NCS )=0.000 E(NOE )=38.067 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8050.115 E(kin)=3888.329 temperature=274.682 | | Etotal =-11938.444 grad(E)=25.765 E(BOND)=1446.719 E(ANGL)=1142.587 | | E(DIHE)=2253.802 E(IMPR)=283.168 E(VDW )=709.184 E(ELEC)=-17821.453 | | E(HARM)=0.000 E(CDIH)=11.273 E(NCS )=0.000 E(NOE )=36.276 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.947 E(kin)=28.043 temperature=1.981 | | Etotal =34.547 grad(E)=0.159 E(BOND)=25.013 E(ANGL)=15.650 | | E(DIHE)=6.773 E(IMPR)=11.499 E(VDW )=46.992 E(ELEC)=50.361 | | E(HARM)=0.000 E(CDIH)=2.689 E(NCS )=0.000 E(NOE )=5.528 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7939.881 E(kin)=3910.390 temperature=276.240 | | Etotal =-11850.271 grad(E)=25.918 E(BOND)=1458.957 E(ANGL)=1156.111 | | E(DIHE)=2256.178 E(IMPR)=282.808 E(VDW )=667.785 E(ELEC)=-17717.332 | | E(HARM)=0.000 E(CDIH)=9.447 E(NCS )=0.000 E(NOE )=35.775 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=145.760 E(kin)=39.910 temperature=2.819 | | Etotal =121.101 grad(E)=0.303 E(BOND)=34.491 E(ANGL)=33.069 | | E(DIHE)=6.246 E(IMPR)=16.730 E(VDW )=38.249 E(ELEC)=88.566 | | E(HARM)=0.000 E(CDIH)=2.515 E(NCS )=0.000 E(NOE )=5.467 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 26.47397 0.05806 -16.12776 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: 849 atoms have been selected out of 4749 SELRPN: 849 atoms have been selected out of 4749 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: 849 atoms have been selected out of 4749 SELRPN: 849 atoms have been selected out of 4749 SELRPN: 849 atoms have been selected out of 4749 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4749 atoms have been selected out of 4749 SELRPN: 4749 atoms have been selected out of 4749 SELRPN: 4749 atoms have been selected out of 4749 SELRPN: 4749 atoms have been selected out of 4749 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: 7 atoms have been selected out of 4749 SELRPN: 7 atoms have been selected out of 4749 SELRPN: 7 atoms have been selected out of 4749 SELRPN: 7 atoms have been selected out of 4749 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: 5 atoms have been selected out of 4749 SELRPN: 5 atoms have been selected out of 4749 SELRPN: 5 atoms have been selected out of 4749 SELRPN: 5 atoms have been selected out of 4749 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: 7 atoms have been selected out of 4749 SELRPN: 7 atoms have been selected out of 4749 SELRPN: 7 atoms have been selected out of 4749 SELRPN: 7 atoms have been selected out of 4749 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 4749 SELRPN: 6 atoms have been selected out of 4749 SELRPN: 6 atoms have been selected out of 4749 SELRPN: 6 atoms have been selected out of 4749 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4749 SELRPN: 102 atoms have been selected out of 4749 SELRPN: 102 atoms have been selected out of 4749 SELRPN: 95 atoms have been selected out of 4749 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4749 SELRPN: 102 atoms have been selected out of 4749 SELRPN: 102 atoms have been selected out of 4749 SELRPN: 102 atoms have been selected out of 4749 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4749 SELRPN: 102 atoms have been selected out of 4749 SELRPN: 102 atoms have been selected out of 4749 SELRPN: 102 atoms have been selected out of 4749 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4749 SELRPN: 102 atoms have been selected out of 4749 SELRPN: 102 atoms have been selected out of 4749 SELRPN: 102 atoms have been selected out of 4749 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4749 SELRPN: 102 atoms have been selected out of 4749 SELRPN: 102 atoms have been selected out of 4749 SELRPN: 102 atoms have been selected out of 4749 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4749 atoms have been selected out of 4749 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4749 atoms have been selected out of 4749 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4749 atoms have been selected out of 4749 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= 14247 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 26.47397 0.05806 -16.12776 velocity [A/ps] : 0.02918 -0.00556 -0.00171 ang. mom. [amu A/ps] :-174934.82070 135961.80378 146322.77549 kin. ener. [Kcal/mol] : 0.25118 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 26.47397 0.05806 -16.12776 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)=-8289.314 E(kin)=3527.273 temperature=249.176 | | Etotal =-11816.587 grad(E)=26.240 E(BOND)=1436.946 E(ANGL)=1186.880 | | E(DIHE)=2262.598 E(IMPR)=373.667 E(VDW )=771.941 E(ELEC)=-17905.706 | | E(HARM)=0.000 E(CDIH)=19.021 E(NCS )=0.000 E(NOE )=38.067 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 593216 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593435 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593819 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8756.772 E(kin)=3548.576 temperature=250.681 | | Etotal =-12305.348 grad(E)=25.053 E(BOND)=1416.221 E(ANGL)=1078.896 | | E(DIHE)=2259.148 E(IMPR)=254.951 E(VDW )=751.169 E(ELEC)=-18103.088 | | E(HARM)=0.000 E(CDIH)=7.113 E(NCS )=0.000 E(NOE )=30.241 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8563.811 E(kin)=3596.237 temperature=254.048 | | Etotal =-12160.048 grad(E)=25.481 E(BOND)=1397.861 E(ANGL)=1091.549 | | E(DIHE)=2265.853 E(IMPR)=277.375 E(VDW )=734.774 E(ELEC)=-17971.885 | | E(HARM)=0.000 E(CDIH)=11.136 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=148.637 E(kin)=33.581 temperature=2.372 | | Etotal =131.788 grad(E)=0.321 E(BOND)=35.677 E(ANGL)=34.205 | | E(DIHE)=7.013 E(IMPR)=22.093 E(VDW )=18.610 E(ELEC)=61.136 | | E(HARM)=0.000 E(CDIH)=3.885 E(NCS )=0.000 E(NOE )=1.614 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 594081 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594695 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595341 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8913.065 E(kin)=3532.941 temperature=249.576 | | Etotal =-12446.006 grad(E)=24.854 E(BOND)=1418.876 E(ANGL)=1054.134 | | E(DIHE)=2250.944 E(IMPR)=253.825 E(VDW )=728.993 E(ELEC)=-18192.008 | | E(HARM)=0.000 E(CDIH)=6.807 E(NCS )=0.000 E(NOE )=32.422 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8836.014 E(kin)=3557.661 temperature=251.323 | | Etotal =-12393.675 grad(E)=24.994 E(BOND)=1363.865 E(ANGL)=1062.147 | | E(DIHE)=2263.981 E(IMPR)=253.910 E(VDW )=750.644 E(ELEC)=-18127.544 | | E(HARM)=0.000 E(CDIH)=8.357 E(NCS )=0.000 E(NOE )=30.965 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=52.643 E(kin)=27.295 temperature=1.928 | | Etotal =56.847 grad(E)=0.205 E(BOND)=30.668 E(ANGL)=19.101 | | E(DIHE)=5.409 E(IMPR)=6.336 E(VDW )=20.836 E(ELEC)=42.340 | | E(HARM)=0.000 E(CDIH)=1.607 E(NCS )=0.000 E(NOE )=3.894 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8699.912 E(kin)=3576.949 temperature=252.685 | | Etotal =-12276.861 grad(E)=25.238 E(BOND)=1380.863 E(ANGL)=1076.848 | | E(DIHE)=2264.917 E(IMPR)=265.643 E(VDW )=742.709 E(ELEC)=-18049.715 | | E(HARM)=0.000 E(CDIH)=9.747 E(NCS )=0.000 E(NOE )=32.127 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=175.942 E(kin)=36.171 temperature=2.555 | | Etotal =154.742 grad(E)=0.363 E(BOND)=37.358 E(ANGL)=31.361 | | E(DIHE)=6.332 E(IMPR)=20.044 E(VDW )=21.288 E(ELEC)=93.929 | | E(HARM)=0.000 E(CDIH)=3.281 E(NCS )=0.000 E(NOE )=3.199 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 596057 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596804 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597657 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8928.847 E(kin)=3541.099 temperature=250.153 | | Etotal =-12469.945 grad(E)=24.896 E(BOND)=1359.313 E(ANGL)=1077.349 | | E(DIHE)=2248.464 E(IMPR)=252.072 E(VDW )=787.104 E(ELEC)=-18233.822 | | E(HARM)=0.000 E(CDIH)=9.170 E(NCS )=0.000 E(NOE )=30.403 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8932.257 E(kin)=3541.650 temperature=250.192 | | Etotal =-12473.908 grad(E)=24.814 E(BOND)=1359.376 E(ANGL)=1062.175 | | E(DIHE)=2240.653 E(IMPR)=257.509 E(VDW )=789.819 E(ELEC)=-18226.109 | | E(HARM)=0.000 E(CDIH)=9.003 E(NCS )=0.000 E(NOE )=33.666 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.425 E(kin)=21.119 temperature=1.492 | | Etotal =21.133 grad(E)=0.176 E(BOND)=30.180 E(ANGL)=17.511 | | E(DIHE)=5.665 E(IMPR)=11.595 E(VDW )=24.249 E(ELEC)=32.060 | | E(HARM)=0.000 E(CDIH)=1.447 E(NCS )=0.000 E(NOE )=7.039 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-8777.361 E(kin)=3565.183 temperature=251.854 | | Etotal =-12342.543 grad(E)=25.096 E(BOND)=1373.701 E(ANGL)=1071.957 | | E(DIHE)=2256.829 E(IMPR)=262.931 E(VDW )=758.412 E(ELEC)=-18108.513 | | E(HARM)=0.000 E(CDIH)=9.499 E(NCS )=0.000 E(NOE )=32.640 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=180.768 E(kin)=36.025 temperature=2.545 | | Etotal =157.292 grad(E)=0.372 E(BOND)=36.560 E(ANGL)=28.385 | | E(DIHE)=12.971 E(IMPR)=18.093 E(VDW )=31.485 E(ELEC)=114.624 | | E(HARM)=0.000 E(CDIH)=2.828 E(NCS )=0.000 E(NOE )=4.885 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 598091 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598512 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598979 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599640 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8940.153 E(kin)=3556.423 temperature=251.235 | | Etotal =-12496.576 grad(E)=24.990 E(BOND)=1374.265 E(ANGL)=1061.534 | | E(DIHE)=2259.783 E(IMPR)=271.361 E(VDW )=752.291 E(ELEC)=-18258.235 | | E(HARM)=0.000 E(CDIH)=9.693 E(NCS )=0.000 E(NOE )=32.732 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8931.393 E(kin)=3540.535 temperature=250.113 | | Etotal =-12471.928 grad(E)=24.850 E(BOND)=1357.354 E(ANGL)=1067.901 | | E(DIHE)=2253.609 E(IMPR)=261.079 E(VDW )=755.783 E(ELEC)=-18208.233 | | E(HARM)=0.000 E(CDIH)=7.965 E(NCS )=0.000 E(NOE )=32.614 | | 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 50 steps ----------------------- | E(kin)+E(total)=17.575 E(kin)=24.216 temperature=1.711 | | Etotal =28.410 grad(E)=0.161 E(BOND)=25.911 E(ANGL)=15.415 | | E(DIHE)=6.339 E(IMPR)=10.137 E(VDW )=17.174 E(ELEC)=37.929 | | E(HARM)=0.000 E(CDIH)=1.634 E(NCS )=0.000 E(NOE )=5.130 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8815.869 E(kin)=3559.021 temperature=251.419 | | Etotal =-12374.889 grad(E)=25.035 E(BOND)=1369.614 E(ANGL)=1070.943 | | E(DIHE)=2256.024 E(IMPR)=262.468 E(VDW )=757.755 E(ELEC)=-18133.443 | | E(HARM)=0.000 E(CDIH)=9.115 E(NCS )=0.000 E(NOE )=32.634 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=170.393 E(kin)=35.127 temperature=2.481 | | Etotal =147.973 grad(E)=0.349 E(BOND)=34.935 E(ANGL)=25.822 | | E(DIHE)=11.755 E(IMPR)=16.488 E(VDW )=28.610 E(ELEC)=109.901 | | E(HARM)=0.000 E(CDIH)=2.666 E(NCS )=0.000 E(NOE )=4.948 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 26.47397 0.05806 -16.12776 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: 849 atoms have been selected out of 4749 SELRPN: 849 atoms have been selected out of 4749 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: 849 atoms have been selected out of 4749 SELRPN: 849 atoms have been selected out of 4749 SELRPN: 849 atoms have been selected out of 4749 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4749 atoms have been selected out of 4749 SELRPN: 4749 atoms have been selected out of 4749 SELRPN: 4749 atoms have been selected out of 4749 SELRPN: 4749 atoms have been selected out of 4749 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: 7 atoms have been selected out of 4749 SELRPN: 7 atoms have been selected out of 4749 SELRPN: 7 atoms have been selected out of 4749 SELRPN: 7 atoms have been selected out of 4749 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: 5 atoms have been selected out of 4749 SELRPN: 5 atoms have been selected out of 4749 SELRPN: 5 atoms have been selected out of 4749 SELRPN: 5 atoms have been selected out of 4749 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: 7 atoms have been selected out of 4749 SELRPN: 7 atoms have been selected out of 4749 SELRPN: 7 atoms have been selected out of 4749 SELRPN: 7 atoms have been selected out of 4749 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 4749 SELRPN: 6 atoms have been selected out of 4749 SELRPN: 6 atoms have been selected out of 4749 SELRPN: 6 atoms have been selected out of 4749 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4749 SELRPN: 102 atoms have been selected out of 4749 SELRPN: 102 atoms have been selected out of 4749 SELRPN: 95 atoms have been selected out of 4749 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4749 SELRPN: 102 atoms have been selected out of 4749 SELRPN: 102 atoms have been selected out of 4749 SELRPN: 102 atoms have been selected out of 4749 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4749 SELRPN: 102 atoms have been selected out of 4749 SELRPN: 102 atoms have been selected out of 4749 SELRPN: 102 atoms have been selected out of 4749 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4749 SELRPN: 102 atoms have been selected out of 4749 SELRPN: 102 atoms have been selected out of 4749 SELRPN: 102 atoms have been selected out of 4749 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4749 SELRPN: 102 atoms have been selected out of 4749 SELRPN: 102 atoms have been selected out of 4749 SELRPN: 102 atoms have been selected out of 4749 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4749 atoms have been selected out of 4749 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4749 atoms have been selected out of 4749 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4749 atoms have been selected out of 4749 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= 14247 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 26.47397 0.05806 -16.12776 velocity [A/ps] : 0.00430 0.00874 -0.00893 ang. mom. [amu A/ps] : 113795.51814 145586.48859 6224.71571 kin. ener. [Kcal/mol] : 0.04956 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 26.47397 0.05806 -16.12776 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)=-9231.508 E(kin)=3166.690 temperature=223.703 | | Etotal =-12398.198 grad(E)=25.731 E(BOND)=1352.419 E(ANGL)=1100.196 | | E(DIHE)=2259.783 E(IMPR)=352.924 E(VDW )=752.291 E(ELEC)=-18258.235 | | E(HARM)=0.000 E(CDIH)=9.693 E(NCS )=0.000 E(NOE )=32.732 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 600065 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600410 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9640.563 E(kin)=3255.169 temperature=229.954 | | Etotal =-12895.732 grad(E)=24.364 E(BOND)=1303.657 E(ANGL)=965.720 | | E(DIHE)=2255.421 E(IMPR)=254.315 E(VDW )=757.366 E(ELEC)=-18476.630 | | E(HARM)=0.000 E(CDIH)=10.215 E(NCS )=0.000 E(NOE )=34.204 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9462.214 E(kin)=3236.677 temperature=228.647 | | Etotal =-12698.891 grad(E)=24.773 E(BOND)=1327.998 E(ANGL)=1019.231 | | E(DIHE)=2261.640 E(IMPR)=276.855 E(VDW )=723.008 E(ELEC)=-18348.315 | | E(HARM)=0.000 E(CDIH)=8.547 E(NCS )=0.000 E(NOE )=32.145 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=132.552 E(kin)=28.459 temperature=2.010 | | Etotal =125.217 grad(E)=0.311 E(BOND)=31.952 E(ANGL)=37.227 | | E(DIHE)=6.281 E(IMPR)=12.850 E(VDW )=17.803 E(ELEC)=79.551 | | E(HARM)=0.000 E(CDIH)=1.652 E(NCS )=0.000 E(NOE )=2.264 | | 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 600922 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601121 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601623 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9714.561 E(kin)=3187.364 temperature=225.164 | | Etotal =-12901.926 grad(E)=24.404 E(BOND)=1345.777 E(ANGL)=1008.822 | | E(DIHE)=2243.729 E(IMPR)=253.945 E(VDW )=912.484 E(ELEC)=-18707.407 | | E(HARM)=0.000 E(CDIH)=7.435 E(NCS )=0.000 E(NOE )=33.291 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9691.241 E(kin)=3192.780 temperature=225.546 | | Etotal =-12884.021 grad(E)=24.352 E(BOND)=1303.904 E(ANGL)=984.634 | | E(DIHE)=2246.606 E(IMPR)=260.282 E(VDW )=857.096 E(ELEC)=-18583.436 | | E(HARM)=0.000 E(CDIH)=8.956 E(NCS )=0.000 E(NOE )=37.936 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.609 E(kin)=21.667 temperature=1.531 | | Etotal =22.685 grad(E)=0.180 E(BOND)=25.242 E(ANGL)=17.582 | | E(DIHE)=4.397 E(IMPR)=7.099 E(VDW )=57.505 E(ELEC)=67.503 | | E(HARM)=0.000 E(CDIH)=1.844 E(NCS )=0.000 E(NOE )=3.453 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9576.728 E(kin)=3214.729 temperature=227.097 | | Etotal =-12791.456 grad(E)=24.563 E(BOND)=1315.951 E(ANGL)=1001.932 | | E(DIHE)=2254.123 E(IMPR)=268.568 E(VDW )=790.052 E(ELEC)=-18465.876 | | E(HARM)=0.000 E(CDIH)=8.752 E(NCS )=0.000 E(NOE )=35.040 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=148.294 E(kin)=33.487 temperature=2.366 | | Etotal =129.094 grad(E)=0.330 E(BOND)=31.212 E(ANGL)=33.864 | | E(DIHE)=9.268 E(IMPR)=13.282 E(VDW )=79.415 E(ELEC)=138.791 | | E(HARM)=0.000 E(CDIH)=1.763 E(NCS )=0.000 E(NOE )=4.112 | | 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 602158 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602761 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603578 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9774.243 E(kin)=3193.905 temperature=225.626 | | Etotal =-12968.149 grad(E)=24.243 E(BOND)=1303.540 E(ANGL)=978.588 | | E(DIHE)=2265.814 E(IMPR)=261.449 E(VDW )=853.556 E(ELEC)=-18675.307 | | E(HARM)=0.000 E(CDIH)=4.601 E(NCS )=0.000 E(NOE )=39.610 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9774.555 E(kin)=3192.333 temperature=225.515 | | Etotal =-12966.888 grad(E)=24.176 E(BOND)=1296.458 E(ANGL)=973.810 | | E(DIHE)=2253.480 E(IMPR)=248.846 E(VDW )=840.951 E(ELEC)=-18622.387 | | E(HARM)=0.000 E(CDIH)=6.651 E(NCS )=0.000 E(NOE )=35.305 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.847 E(kin)=22.357 temperature=1.579 | | Etotal =24.858 grad(E)=0.155 E(BOND)=25.255 E(ANGL)=16.601 | | E(DIHE)=6.292 E(IMPR)=10.443 E(VDW )=31.208 E(ELEC)=34.792 | | E(HARM)=0.000 E(CDIH)=1.609 E(NCS )=0.000 E(NOE )=2.293 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9642.670 E(kin)=3207.264 temperature=226.570 | | Etotal =-12849.933 grad(E)=24.434 E(BOND)=1309.453 E(ANGL)=992.558 | | E(DIHE)=2253.909 E(IMPR)=261.994 E(VDW )=807.018 E(ELEC)=-18518.046 | | E(HARM)=0.000 E(CDIH)=8.051 E(NCS )=0.000 E(NOE )=35.129 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=153.503 E(kin)=32.026 temperature=2.262 | | Etotal =134.742 grad(E)=0.338 E(BOND)=30.765 E(ANGL)=32.127 | | E(DIHE)=8.400 E(IMPR)=15.505 E(VDW )=71.449 E(ELEC)=136.708 | | E(HARM)=0.000 E(CDIH)=1.979 E(NCS )=0.000 E(NOE )=3.611 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 604453 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605554 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606407 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9849.352 E(kin)=3192.917 temperature=225.556 | | Etotal =-13042.269 grad(E)=23.826 E(BOND)=1284.669 E(ANGL)=981.487 | | E(DIHE)=2265.737 E(IMPR)=262.233 E(VDW )=951.764 E(ELEC)=-18828.477 | | E(HARM)=0.000 E(CDIH)=9.281 E(NCS )=0.000 E(NOE )=31.037 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9816.717 E(kin)=3193.716 temperature=225.613 | | Etotal =-13010.433 grad(E)=24.122 E(BOND)=1301.265 E(ANGL)=968.563 | | E(DIHE)=2261.599 E(IMPR)=252.011 E(VDW )=907.760 E(ELEC)=-18741.855 | | E(HARM)=0.000 E(CDIH)=9.468 E(NCS )=0.000 E(NOE )=30.757 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.728 E(kin)=24.111 temperature=1.703 | | Etotal =33.094 grad(E)=0.180 E(BOND)=21.919 E(ANGL)=17.308 | | E(DIHE)=5.671 E(IMPR)=11.368 E(VDW )=19.424 E(ELEC)=52.097 | | E(HARM)=0.000 E(CDIH)=1.886 E(NCS )=0.000 E(NOE )=4.658 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9686.182 E(kin)=3203.877 temperature=226.330 | | Etotal =-12890.058 grad(E)=24.356 E(BOND)=1307.406 E(ANGL)=986.559 | | E(DIHE)=2255.831 E(IMPR)=259.498 E(VDW )=832.204 E(ELEC)=-18573.998 | | E(HARM)=0.000 E(CDIH)=8.406 E(NCS )=0.000 E(NOE )=34.036 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=153.398 E(kin)=30.806 temperature=2.176 | | Etotal =136.822 grad(E)=0.334 E(BOND)=29.027 E(ANGL)=30.934 | | E(DIHE)=8.488 E(IMPR)=15.209 E(VDW )=76.328 E(ELEC)=155.201 | | E(HARM)=0.000 E(CDIH)=2.050 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] : 26.47397 0.05806 -16.12776 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: 849 atoms have been selected out of 4749 SELRPN: 849 atoms have been selected out of 4749 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: 849 atoms have been selected out of 4749 SELRPN: 849 atoms have been selected out of 4749 SELRPN: 849 atoms have been selected out of 4749 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4749 atoms have been selected out of 4749 SELRPN: 4749 atoms have been selected out of 4749 SELRPN: 4749 atoms have been selected out of 4749 SELRPN: 4749 atoms have been selected out of 4749 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: 7 atoms have been selected out of 4749 SELRPN: 7 atoms have been selected out of 4749 SELRPN: 7 atoms have been selected out of 4749 SELRPN: 7 atoms have been selected out of 4749 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: 5 atoms have been selected out of 4749 SELRPN: 5 atoms have been selected out of 4749 SELRPN: 5 atoms have been selected out of 4749 SELRPN: 5 atoms have been selected out of 4749 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: 7 atoms have been selected out of 4749 SELRPN: 7 atoms have been selected out of 4749 SELRPN: 7 atoms have been selected out of 4749 SELRPN: 7 atoms have been selected out of 4749 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 4749 SELRPN: 6 atoms have been selected out of 4749 SELRPN: 6 atoms have been selected out of 4749 SELRPN: 6 atoms have been selected out of 4749 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4749 SELRPN: 102 atoms have been selected out of 4749 SELRPN: 102 atoms have been selected out of 4749 SELRPN: 95 atoms have been selected out of 4749 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4749 SELRPN: 102 atoms have been selected out of 4749 SELRPN: 102 atoms have been selected out of 4749 SELRPN: 102 atoms have been selected out of 4749 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4749 SELRPN: 102 atoms have been selected out of 4749 SELRPN: 102 atoms have been selected out of 4749 SELRPN: 102 atoms have been selected out of 4749 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4749 SELRPN: 102 atoms have been selected out of 4749 SELRPN: 102 atoms have been selected out of 4749 SELRPN: 102 atoms have been selected out of 4749 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4749 SELRPN: 102 atoms have been selected out of 4749 SELRPN: 102 atoms have been selected out of 4749 SELRPN: 102 atoms have been selected out of 4749 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4749 atoms have been selected out of 4749 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4749 atoms have been selected out of 4749 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4749 atoms have been selected out of 4749 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= 14247 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 26.47397 0.05806 -16.12776 velocity [A/ps] : 0.00419 -0.01446 -0.00968 ang. mom. [amu A/ps] : 130886.13799 95467.89216 68908.92869 kin. ener. [Kcal/mol] : 0.09091 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 26.47397 0.05806 -16.12776 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)=-10165.011 E(kin)=2844.253 temperature=200.926 | | Etotal =-13009.265 grad(E)=23.994 E(BOND)=1265.186 E(ANGL)=1017.724 | | E(DIHE)=2265.737 E(IMPR)=278.483 E(VDW )=951.764 E(ELEC)=-18828.477 | | E(HARM)=0.000 E(CDIH)=9.281 E(NCS )=0.000 E(NOE )=31.037 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 606989 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 607284 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 607453 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10536.491 E(kin)=2841.296 temperature=200.717 | | Etotal =-13377.787 grad(E)=23.119 E(BOND)=1240.381 E(ANGL)=851.077 | | E(DIHE)=2255.314 E(IMPR)=242.335 E(VDW )=964.662 E(ELEC)=-18971.222 | | E(HARM)=0.000 E(CDIH)=5.193 E(NCS )=0.000 E(NOE )=34.474 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10407.526 E(kin)=2876.626 temperature=203.212 | | Etotal =-13284.152 grad(E)=23.178 E(BOND)=1245.144 E(ANGL)=894.746 | | E(DIHE)=2259.792 E(IMPR)=248.687 E(VDW )=940.679 E(ELEC)=-18914.776 | | E(HARM)=0.000 E(CDIH)=8.835 E(NCS )=0.000 E(NOE )=32.742 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=116.284 E(kin)=31.680 temperature=2.238 | | Etotal =94.964 grad(E)=0.374 E(BOND)=26.395 E(ANGL)=34.574 | | E(DIHE)=6.963 E(IMPR)=12.252 E(VDW )=18.548 E(ELEC)=40.954 | | E(HARM)=0.000 E(CDIH)=1.654 E(NCS )=0.000 E(NOE )=1.641 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 607752 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 608172 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10622.445 E(kin)=2835.549 temperature=200.311 | | Etotal =-13457.994 grad(E)=22.797 E(BOND)=1194.578 E(ANGL)=896.156 | | E(DIHE)=2239.807 E(IMPR)=232.260 E(VDW )=1004.120 E(ELEC)=-19065.779 | | E(HARM)=0.000 E(CDIH)=6.737 E(NCS )=0.000 E(NOE )=34.126 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10602.327 E(kin)=2841.385 temperature=200.723 | | Etotal =-13443.712 grad(E)=22.798 E(BOND)=1222.690 E(ANGL)=867.671 | | E(DIHE)=2241.444 E(IMPR)=239.326 E(VDW )=985.578 E(ELEC)=-19043.736 | | E(HARM)=0.000 E(CDIH)=7.552 E(NCS )=0.000 E(NOE )=35.763 | | 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 50 steps ----------------------- | E(kin)+E(total)=32.828 E(kin)=18.068 temperature=1.276 | | Etotal =30.533 grad(E)=0.234 E(BOND)=20.669 E(ANGL)=16.767 | | E(DIHE)=5.496 E(IMPR)=9.966 E(VDW )=14.143 E(ELEC)=41.288 | | E(HARM)=0.000 E(CDIH)=1.558 E(NCS )=0.000 E(NOE )=2.502 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-10504.927 E(kin)=2859.005 temperature=201.968 | | Etotal =-13363.932 grad(E)=22.988 E(BOND)=1233.917 E(ANGL)=881.208 | | E(DIHE)=2250.618 E(IMPR)=244.006 E(VDW )=963.128 E(ELEC)=-18979.256 | | E(HARM)=0.000 E(CDIH)=8.193 E(NCS )=0.000 E(NOE )=34.253 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=129.563 E(kin)=31.233 temperature=2.206 | | Etotal =106.490 grad(E)=0.365 E(BOND)=26.230 E(ANGL)=30.357 | | E(DIHE)=11.114 E(IMPR)=12.109 E(VDW )=27.857 E(ELEC)=76.476 | | E(HARM)=0.000 E(CDIH)=1.730 E(NCS )=0.000 E(NOE )=2.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 608381 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 608534 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609000 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10596.751 E(kin)=2853.512 temperature=201.580 | | Etotal =-13450.262 grad(E)=22.441 E(BOND)=1253.172 E(ANGL)=863.053 | | E(DIHE)=2243.453 E(IMPR)=229.264 E(VDW )=917.308 E(ELEC)=-18999.281 | | E(HARM)=0.000 E(CDIH)=6.261 E(NCS )=0.000 E(NOE )=36.507 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10620.267 E(kin)=2828.005 temperature=199.778 | | Etotal =-13448.272 grad(E)=22.676 E(BOND)=1229.079 E(ANGL)=877.121 | | E(DIHE)=2237.564 E(IMPR)=238.617 E(VDW )=949.850 E(ELEC)=-19021.938 | | E(HARM)=0.000 E(CDIH)=6.456 E(NCS )=0.000 E(NOE )=34.980 | | 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)=15.300 E(kin)=20.119 temperature=1.421 | | Etotal =24.734 grad(E)=0.201 E(BOND)=16.586 E(ANGL)=17.776 | | E(DIHE)=3.490 E(IMPR)=8.716 E(VDW )=30.874 E(ELEC)=45.391 | | E(HARM)=0.000 E(CDIH)=1.386 E(NCS )=0.000 E(NOE )=3.827 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10543.373 E(kin)=2848.672 temperature=201.238 | | Etotal =-13392.045 grad(E)=22.884 E(BOND)=1232.305 E(ANGL)=879.846 | | E(DIHE)=2246.267 E(IMPR)=242.210 E(VDW )=958.702 E(ELEC)=-18993.484 | | E(HARM)=0.000 E(CDIH)=7.614 E(NCS )=0.000 E(NOE )=34.495 | | 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 150 steps ----------------------- | E(kin)+E(total)=119.270 E(kin)=31.604 temperature=2.233 | | Etotal =96.668 grad(E)=0.352 E(BOND)=23.570 E(ANGL)=26.896 | | E(DIHE)=11.148 E(IMPR)=11.381 E(VDW )=29.568 E(ELEC)=70.645 | | E(HARM)=0.000 E(CDIH)=1.818 E(NCS )=0.000 E(NOE )=3.083 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 609428 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609654 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10649.961 E(kin)=2867.346 temperature=202.557 | | Etotal =-13517.307 grad(E)=22.473 E(BOND)=1218.204 E(ANGL)=871.592 | | E(DIHE)=2264.674 E(IMPR)=240.259 E(VDW )=903.547 E(ELEC)=-19061.805 | | E(HARM)=0.000 E(CDIH)=9.203 E(NCS )=0.000 E(NOE )=37.019 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10625.531 E(kin)=2838.581 temperature=200.525 | | Etotal =-13464.112 grad(E)=22.584 E(BOND)=1223.481 E(ANGL)=881.486 | | E(DIHE)=2249.360 E(IMPR)=234.305 E(VDW )=921.836 E(ELEC)=-19021.586 | | E(HARM)=0.000 E(CDIH)=8.053 E(NCS )=0.000 E(NOE )=38.952 | | 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)=12.512 E(kin)=19.582 temperature=1.383 | | Etotal =23.149 grad(E)=0.218 E(BOND)=21.402 E(ANGL)=12.321 | | E(DIHE)=5.100 E(IMPR)=9.671 E(VDW )=11.992 E(ELEC)=23.767 | | E(HARM)=0.000 E(CDIH)=1.515 E(NCS )=0.000 E(NOE )=3.083 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10563.913 E(kin)=2846.149 temperature=201.060 | | Etotal =-13410.062 grad(E)=22.809 E(BOND)=1230.099 E(ANGL)=880.256 | | E(DIHE)=2247.040 E(IMPR)=240.233 E(VDW )=949.486 E(ELEC)=-19000.509 | | E(HARM)=0.000 E(CDIH)=7.724 E(NCS )=0.000 E(NOE )=35.610 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=109.425 E(kin)=29.395 temperature=2.077 | | Etotal =90.090 grad(E)=0.349 E(BOND)=23.362 E(ANGL)=24.104 | | E(DIHE)=10.075 E(IMPR)=11.500 E(VDW )=30.765 E(ELEC)=63.501 | | E(HARM)=0.000 E(CDIH)=1.758 E(NCS )=0.000 E(NOE )=3.637 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 26.47397 0.05806 -16.12776 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: 849 atoms have been selected out of 4749 SELRPN: 849 atoms have been selected out of 4749 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: 849 atoms have been selected out of 4749 SELRPN: 849 atoms have been selected out of 4749 SELRPN: 849 atoms have been selected out of 4749 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4749 atoms have been selected out of 4749 SELRPN: 4749 atoms have been selected out of 4749 SELRPN: 4749 atoms have been selected out of 4749 SELRPN: 4749 atoms have been selected out of 4749 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: 7 atoms have been selected out of 4749 SELRPN: 7 atoms have been selected out of 4749 SELRPN: 7 atoms have been selected out of 4749 SELRPN: 7 atoms have been selected out of 4749 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: 5 atoms have been selected out of 4749 SELRPN: 5 atoms have been selected out of 4749 SELRPN: 5 atoms have been selected out of 4749 SELRPN: 5 atoms have been selected out of 4749 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: 7 atoms have been selected out of 4749 SELRPN: 7 atoms have been selected out of 4749 SELRPN: 7 atoms have been selected out of 4749 SELRPN: 7 atoms have been selected out of 4749 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 4749 SELRPN: 6 atoms have been selected out of 4749 SELRPN: 6 atoms have been selected out of 4749 SELRPN: 6 atoms have been selected out of 4749 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4749 SELRPN: 102 atoms have been selected out of 4749 SELRPN: 102 atoms have been selected out of 4749 SELRPN: 95 atoms have been selected out of 4749 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4749 SELRPN: 102 atoms have been selected out of 4749 SELRPN: 102 atoms have been selected out of 4749 SELRPN: 102 atoms have been selected out of 4749 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4749 SELRPN: 102 atoms have been selected out of 4749 SELRPN: 102 atoms have been selected out of 4749 SELRPN: 102 atoms have been selected out of 4749 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4749 SELRPN: 102 atoms have been selected out of 4749 SELRPN: 102 atoms have been selected out of 4749 SELRPN: 102 atoms have been selected out of 4749 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4749 SELRPN: 102 atoms have been selected out of 4749 SELRPN: 102 atoms have been selected out of 4749 SELRPN: 102 atoms have been selected out of 4749 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4749 atoms have been selected out of 4749 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4749 atoms have been selected out of 4749 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4749 atoms have been selected out of 4749 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= 14247 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 26.47397 0.05806 -16.12776 velocity [A/ps] : 0.01314 0.02630 0.00844 ang. mom. [amu A/ps] : -14111.25470-107430.51871 32697.33447 kin. ener. [Kcal/mol] : 0.26541 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 26.47397 0.05806 -16.12776 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)=-11080.763 E(kin)=2415.633 temperature=170.647 | | Etotal =-13496.396 grad(E)=22.539 E(BOND)=1198.791 E(ANGL)=904.844 | | E(DIHE)=2264.674 E(IMPR)=247.330 E(VDW )=903.547 E(ELEC)=-19061.805 | | E(HARM)=0.000 E(CDIH)=9.203 E(NCS )=0.000 E(NOE )=37.019 | | 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 610070 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609828 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609891 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11341.838 E(kin)=2472.331 temperature=174.652 | | Etotal =-13814.169 grad(E)=21.484 E(BOND)=1175.664 E(ANGL)=787.014 | | E(DIHE)=2243.379 E(IMPR)=226.732 E(VDW )=954.992 E(ELEC)=-19238.780 | | E(HARM)=0.000 E(CDIH)=8.360 E(NCS )=0.000 E(NOE )=28.470 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11227.932 E(kin)=2509.901 temperature=177.306 | | Etotal =-13737.833 grad(E)=21.625 E(BOND)=1157.872 E(ANGL)=812.075 | | E(DIHE)=2247.677 E(IMPR)=222.139 E(VDW )=915.919 E(ELEC)=-19137.722 | | E(HARM)=0.000 E(CDIH)=7.845 E(NCS )=0.000 E(NOE )=36.361 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=88.027 E(kin)=24.634 temperature=1.740 | | Etotal =81.826 grad(E)=0.276 E(BOND)=26.302 E(ANGL)=31.821 | | E(DIHE)=5.558 E(IMPR)=7.474 E(VDW )=26.353 E(ELEC)=68.310 | | E(HARM)=0.000 E(CDIH)=2.119 E(NCS )=0.000 E(NOE )=2.691 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 609954 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610290 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11396.116 E(kin)=2462.486 temperature=173.957 | | Etotal =-13858.602 grad(E)=21.241 E(BOND)=1172.935 E(ANGL)=788.275 | | E(DIHE)=2244.346 E(IMPR)=202.555 E(VDW )=1034.173 E(ELEC)=-19342.325 | | E(HARM)=0.000 E(CDIH)=7.422 E(NCS )=0.000 E(NOE )=34.019 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11361.367 E(kin)=2483.406 temperature=175.434 | | Etotal =-13844.773 grad(E)=21.332 E(BOND)=1146.736 E(ANGL)=789.121 | | E(DIHE)=2242.508 E(IMPR)=214.693 E(VDW )=1003.094 E(ELEC)=-19280.710 | | E(HARM)=0.000 E(CDIH)=6.546 E(NCS )=0.000 E(NOE )=33.238 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.145 E(kin)=20.169 temperature=1.425 | | Etotal =28.122 grad(E)=0.196 E(BOND)=30.511 E(ANGL)=16.005 | | E(DIHE)=4.173 E(IMPR)=6.638 E(VDW )=26.007 E(ELEC)=44.284 | | E(HARM)=0.000 E(CDIH)=1.632 E(NCS )=0.000 E(NOE )=3.905 | | 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)=-11294.650 E(kin)=2496.653 temperature=176.370 | | Etotal =-13791.303 grad(E)=21.478 E(BOND)=1152.304 E(ANGL)=800.598 | | E(DIHE)=2245.093 E(IMPR)=218.416 E(VDW )=959.507 E(ELEC)=-19209.216 | | E(HARM)=0.000 E(CDIH)=7.196 E(NCS )=0.000 E(NOE )=34.800 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=92.243 E(kin)=26.121 temperature=1.845 | | Etotal =81.254 grad(E)=0.281 E(BOND)=29.024 E(ANGL)=27.678 | | E(DIHE)=5.553 E(IMPR)=7.989 E(VDW )=50.845 E(ELEC)=91.788 | | E(HARM)=0.000 E(CDIH)=1.999 E(NCS )=0.000 E(NOE )=3.699 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 610506 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610678 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611091 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11459.828 E(kin)=2501.131 temperature=176.687 | | Etotal =-13960.959 grad(E)=20.762 E(BOND)=1169.285 E(ANGL)=751.347 | | E(DIHE)=2244.511 E(IMPR)=211.314 E(VDW )=1004.596 E(ELEC)=-19379.700 | | E(HARM)=0.000 E(CDIH)=5.373 E(NCS )=0.000 E(NOE )=32.316 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11422.001 E(kin)=2485.820 temperature=175.605 | | Etotal =-13907.821 grad(E)=21.160 E(BOND)=1141.646 E(ANGL)=778.347 | | E(DIHE)=2243.261 E(IMPR)=210.098 E(VDW )=1012.719 E(ELEC)=-19332.385 | | E(HARM)=0.000 E(CDIH)=6.442 E(NCS )=0.000 E(NOE )=32.051 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.777 E(kin)=18.108 temperature=1.279 | | Etotal =26.806 grad(E)=0.255 E(BOND)=22.178 E(ANGL)=19.350 | | E(DIHE)=2.379 E(IMPR)=6.178 E(VDW )=17.654 E(ELEC)=30.410 | | E(HARM)=0.000 E(CDIH)=1.493 E(NCS )=0.000 E(NOE )=3.612 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11337.100 E(kin)=2493.042 temperature=176.115 | | Etotal =-13830.142 grad(E)=21.372 E(BOND)=1148.752 E(ANGL)=793.181 | | E(DIHE)=2244.482 E(IMPR)=215.643 E(VDW )=977.244 E(ELEC)=-19250.272 | | E(HARM)=0.000 E(CDIH)=6.944 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=96.861 E(kin)=24.295 temperature=1.716 | | Etotal =87.510 grad(E)=0.311 E(BOND)=27.400 E(ANGL)=27.305 | | E(DIHE)=4.815 E(IMPR)=8.405 E(VDW )=49.564 E(ELEC)=96.417 | | E(HARM)=0.000 E(CDIH)=1.880 E(NCS )=0.000 E(NOE )=3.892 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 611441 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611898 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612152 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11441.090 E(kin)=2502.244 temperature=176.765 | | Etotal =-13943.334 grad(E)=20.968 E(BOND)=1180.912 E(ANGL)=794.251 | | E(DIHE)=2254.012 E(IMPR)=209.287 E(VDW )=1014.763 E(ELEC)=-19435.157 | | E(HARM)=0.000 E(CDIH)=10.244 E(NCS )=0.000 E(NOE )=28.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11445.504 E(kin)=2474.958 temperature=174.838 | | Etotal =-13920.462 grad(E)=21.095 E(BOND)=1143.604 E(ANGL)=773.956 | | E(DIHE)=2255.946 E(IMPR)=215.066 E(VDW )=1044.811 E(ELEC)=-19393.642 | | E(HARM)=0.000 E(CDIH)=7.340 E(NCS )=0.000 E(NOE )=32.457 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.906 E(kin)=21.557 temperature=1.523 | | Etotal =23.353 grad(E)=0.294 E(BOND)=28.800 E(ANGL)=19.027 | | E(DIHE)=5.462 E(IMPR)=7.268 E(VDW )=20.568 E(ELEC)=32.457 | | E(HARM)=0.000 E(CDIH)=1.719 E(NCS )=0.000 E(NOE )=2.309 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11364.201 E(kin)=2488.521 temperature=175.796 | | Etotal =-13852.722 grad(E)=21.303 E(BOND)=1147.465 E(ANGL)=788.375 | | E(DIHE)=2247.348 E(IMPR)=215.499 E(VDW )=994.136 E(ELEC)=-19286.115 | | E(HARM)=0.000 E(CDIH)=7.043 E(NCS )=0.000 E(NOE )=33.527 | | 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 200 steps ----------------------- | E(kin)+E(total)=96.279 E(kin)=24.903 temperature=1.759 | | Etotal =86.078 grad(E)=0.329 E(BOND)=27.846 E(ANGL)=26.814 | | E(DIHE)=7.035 E(IMPR)=8.140 E(VDW )=52.955 E(ELEC)=105.307 | | E(HARM)=0.000 E(CDIH)=1.849 E(NCS )=0.000 E(NOE )=3.616 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 26.47397 0.05806 -16.12776 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: 849 atoms have been selected out of 4749 SELRPN: 849 atoms have been selected out of 4749 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: 849 atoms have been selected out of 4749 SELRPN: 849 atoms have been selected out of 4749 SELRPN: 849 atoms have been selected out of 4749 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4749 atoms have been selected out of 4749 SELRPN: 4749 atoms have been selected out of 4749 SELRPN: 4749 atoms have been selected out of 4749 SELRPN: 4749 atoms have been selected out of 4749 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: 7 atoms have been selected out of 4749 SELRPN: 7 atoms have been selected out of 4749 SELRPN: 7 atoms have been selected out of 4749 SELRPN: 7 atoms have been selected out of 4749 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: 5 atoms have been selected out of 4749 SELRPN: 5 atoms have been selected out of 4749 SELRPN: 5 atoms have been selected out of 4749 SELRPN: 5 atoms have been selected out of 4749 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: 7 atoms have been selected out of 4749 SELRPN: 7 atoms have been selected out of 4749 SELRPN: 7 atoms have been selected out of 4749 SELRPN: 7 atoms have been selected out of 4749 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 4749 SELRPN: 6 atoms have been selected out of 4749 SELRPN: 6 atoms have been selected out of 4749 SELRPN: 6 atoms have been selected out of 4749 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4749 SELRPN: 102 atoms have been selected out of 4749 SELRPN: 102 atoms have been selected out of 4749 SELRPN: 95 atoms have been selected out of 4749 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4749 SELRPN: 102 atoms have been selected out of 4749 SELRPN: 102 atoms have been selected out of 4749 SELRPN: 102 atoms have been selected out of 4749 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4749 SELRPN: 102 atoms have been selected out of 4749 SELRPN: 102 atoms have been selected out of 4749 SELRPN: 102 atoms have been selected out of 4749 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4749 SELRPN: 102 atoms have been selected out of 4749 SELRPN: 102 atoms have been selected out of 4749 SELRPN: 102 atoms have been selected out of 4749 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4749 SELRPN: 102 atoms have been selected out of 4749 SELRPN: 102 atoms have been selected out of 4749 SELRPN: 102 atoms have been selected out of 4749 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4749 atoms have been selected out of 4749 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4749 atoms have been selected out of 4749 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4749 atoms have been selected out of 4749 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= 14247 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 26.47397 0.05806 -16.12776 velocity [A/ps] : -0.01736 0.02479 -0.00423 ang. mom. [amu A/ps] : 44214.00312-121114.35712 86567.79717 kin. ener. [Kcal/mol] : 0.26499 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 26.47397 0.05806 -16.12776 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)=-11825.484 E(kin)=2089.341 temperature=147.597 | | Etotal =-13914.824 grad(E)=21.129 E(BOND)=1170.774 E(ANGL)=826.403 | | E(DIHE)=2254.012 E(IMPR)=215.783 E(VDW )=1014.763 E(ELEC)=-19435.157 | | E(HARM)=0.000 E(CDIH)=10.244 E(NCS )=0.000 E(NOE )=28.354 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 612262 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612570 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12199.977 E(kin)=2150.033 temperature=151.884 | | Etotal =-14350.009 grad(E)=19.818 E(BOND)=1112.285 E(ANGL)=693.626 | | E(DIHE)=2246.794 E(IMPR)=196.192 E(VDW )=1043.667 E(ELEC)=-19681.514 | | E(HARM)=0.000 E(CDIH)=5.060 E(NCS )=0.000 E(NOE )=33.879 | | 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)=-12030.508 E(kin)=2170.122 temperature=153.303 | | Etotal =-14200.630 grad(E)=20.209 E(BOND)=1079.633 E(ANGL)=734.313 | | E(DIHE)=2252.476 E(IMPR)=199.725 E(VDW )=1026.354 E(ELEC)=-19534.412 | | E(HARM)=0.000 E(CDIH)=8.217 E(NCS )=0.000 E(NOE )=33.066 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=113.055 E(kin)=17.991 temperature=1.271 | | Etotal =104.582 grad(E)=0.278 E(BOND)=30.747 E(ANGL)=27.701 | | E(DIHE)=2.228 E(IMPR)=11.541 E(VDW )=6.948 E(ELEC)=74.970 | | E(HARM)=0.000 E(CDIH)=1.646 E(NCS )=0.000 E(NOE )=3.066 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 613056 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613172 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12255.827 E(kin)=2114.001 temperature=149.339 | | Etotal =-14369.828 grad(E)=19.583 E(BOND)=1059.948 E(ANGL)=719.781 | | E(DIHE)=2243.909 E(IMPR)=184.337 E(VDW )=1013.279 E(ELEC)=-19632.283 | | E(HARM)=0.000 E(CDIH)=8.590 E(NCS )=0.000 E(NOE )=32.611 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12250.326 E(kin)=2128.932 temperature=150.393 | | Etotal =-14379.258 grad(E)=19.699 E(BOND)=1056.917 E(ANGL)=700.940 | | E(DIHE)=2244.112 E(IMPR)=189.749 E(VDW )=1043.676 E(ELEC)=-19654.006 | | E(HARM)=0.000 E(CDIH)=5.545 E(NCS )=0.000 E(NOE )=33.810 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.954 E(kin)=15.881 temperature=1.122 | | Etotal =13.362 grad(E)=0.139 E(BOND)=32.917 E(ANGL)=14.558 | | E(DIHE)=3.416 E(IMPR)=6.261 E(VDW )=15.962 E(ELEC)=34.320 | | E(HARM)=0.000 E(CDIH)=1.594 E(NCS )=0.000 E(NOE )=4.742 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12140.417 E(kin)=2149.527 temperature=151.848 | | Etotal =-14289.944 grad(E)=19.954 E(BOND)=1068.275 E(ANGL)=717.626 | | E(DIHE)=2248.294 E(IMPR)=194.737 E(VDW )=1035.015 E(ELEC)=-19594.209 | | E(HARM)=0.000 E(CDIH)=6.881 E(NCS )=0.000 E(NOE )=33.438 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=136.318 E(kin)=26.685 temperature=1.885 | | Etotal =116.340 grad(E)=0.337 E(BOND)=33.815 E(ANGL)=27.714 | | E(DIHE)=5.080 E(IMPR)=10.539 E(VDW )=15.051 E(ELEC)=83.516 | | E(HARM)=0.000 E(CDIH)=2.100 E(NCS )=0.000 E(NOE )=4.010 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 613853 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614474 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615099 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12286.875 E(kin)=2107.053 temperature=148.848 | | Etotal =-14393.928 grad(E)=19.685 E(BOND)=1062.619 E(ANGL)=693.605 | | E(DIHE)=2239.437 E(IMPR)=199.987 E(VDW )=1055.040 E(ELEC)=-19677.095 | | E(HARM)=0.000 E(CDIH)=4.516 E(NCS )=0.000 E(NOE )=27.963 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12264.897 E(kin)=2127.489 temperature=150.291 | | Etotal =-14392.386 grad(E)=19.655 E(BOND)=1057.648 E(ANGL)=695.658 | | E(DIHE)=2240.563 E(IMPR)=192.861 E(VDW )=1045.401 E(ELEC)=-19662.639 | | E(HARM)=0.000 E(CDIH)=6.458 E(NCS )=0.000 E(NOE )=31.662 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.579 E(kin)=10.553 temperature=0.745 | | Etotal =16.905 grad(E)=0.151 E(BOND)=28.077 E(ANGL)=18.856 | | E(DIHE)=2.411 E(IMPR)=5.020 E(VDW )=23.887 E(ELEC)=38.947 | | E(HARM)=0.000 E(CDIH)=2.037 E(NCS )=0.000 E(NOE )=1.994 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12181.910 E(kin)=2142.181 temperature=151.329 | | Etotal =-14324.091 grad(E)=19.854 E(BOND)=1064.733 E(ANGL)=710.303 | | E(DIHE)=2245.717 E(IMPR)=194.112 E(VDW )=1038.477 E(ELEC)=-19617.019 | | E(HARM)=0.000 E(CDIH)=6.740 E(NCS )=0.000 E(NOE )=32.846 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=126.034 E(kin)=24.895 temperature=1.759 | | Etotal =107.008 grad(E)=0.321 E(BOND)=32.406 E(ANGL)=27.162 | | E(DIHE)=5.694 E(IMPR)=9.123 E(VDW )=19.110 E(ELEC)=78.715 | | E(HARM)=0.000 E(CDIH)=2.089 E(NCS )=0.000 E(NOE )=3.570 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 615972 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616999 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12299.851 E(kin)=2144.916 temperature=151.523 | | Etotal =-14444.766 grad(E)=19.632 E(BOND)=1068.186 E(ANGL)=721.233 | | E(DIHE)=2245.557 E(IMPR)=179.475 E(VDW )=1064.910 E(ELEC)=-19765.821 | | E(HARM)=0.000 E(CDIH)=7.654 E(NCS )=0.000 E(NOE )=34.040 | | 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)=-12287.888 E(kin)=2125.913 temperature=150.180 | | Etotal =-14413.801 grad(E)=19.575 E(BOND)=1050.516 E(ANGL)=703.177 | | E(DIHE)=2237.394 E(IMPR)=192.728 E(VDW )=1046.906 E(ELEC)=-19682.874 | | E(HARM)=0.000 E(CDIH)=7.202 E(NCS )=0.000 E(NOE )=31.150 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.692 E(kin)=9.502 temperature=0.671 | | Etotal =12.378 grad(E)=0.092 E(BOND)=28.233 E(ANGL)=15.107 | | E(DIHE)=3.407 E(IMPR)=8.545 E(VDW )=18.481 E(ELEC)=41.680 | | E(HARM)=0.000 E(CDIH)=1.661 E(NCS )=0.000 E(NOE )=3.442 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12208.405 E(kin)=2138.114 temperature=151.042 | | Etotal =-14346.519 grad(E)=19.785 E(BOND)=1061.178 E(ANGL)=708.522 | | E(DIHE)=2243.636 E(IMPR)=193.766 E(VDW )=1040.584 E(ELEC)=-19633.483 | | E(HARM)=0.000 E(CDIH)=6.855 E(NCS )=0.000 E(NOE )=32.422 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=118.450 E(kin)=23.174 temperature=1.637 | | Etotal =100.674 grad(E)=0.307 E(BOND)=32.013 E(ANGL)=24.898 | | E(DIHE)=6.341 E(IMPR)=9.002 E(VDW )=19.303 E(ELEC)=76.776 | | E(HARM)=0.000 E(CDIH)=2.000 E(NCS )=0.000 E(NOE )=3.614 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 26.47397 0.05806 -16.12776 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: 849 atoms have been selected out of 4749 SELRPN: 849 atoms have been selected out of 4749 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: 849 atoms have been selected out of 4749 SELRPN: 849 atoms have been selected out of 4749 SELRPN: 849 atoms have been selected out of 4749 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4749 atoms have been selected out of 4749 SELRPN: 4749 atoms have been selected out of 4749 SELRPN: 4749 atoms have been selected out of 4749 SELRPN: 4749 atoms have been selected out of 4749 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: 7 atoms have been selected out of 4749 SELRPN: 7 atoms have been selected out of 4749 SELRPN: 7 atoms have been selected out of 4749 SELRPN: 7 atoms have been selected out of 4749 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: 5 atoms have been selected out of 4749 SELRPN: 5 atoms have been selected out of 4749 SELRPN: 5 atoms have been selected out of 4749 SELRPN: 5 atoms have been selected out of 4749 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: 7 atoms have been selected out of 4749 SELRPN: 7 atoms have been selected out of 4749 SELRPN: 7 atoms have been selected out of 4749 SELRPN: 7 atoms have been selected out of 4749 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 4749 SELRPN: 6 atoms have been selected out of 4749 SELRPN: 6 atoms have been selected out of 4749 SELRPN: 6 atoms have been selected out of 4749 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4749 SELRPN: 102 atoms have been selected out of 4749 SELRPN: 102 atoms have been selected out of 4749 SELRPN: 95 atoms have been selected out of 4749 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4749 SELRPN: 102 atoms have been selected out of 4749 SELRPN: 102 atoms have been selected out of 4749 SELRPN: 102 atoms have been selected out of 4749 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4749 SELRPN: 102 atoms have been selected out of 4749 SELRPN: 102 atoms have been selected out of 4749 SELRPN: 102 atoms have been selected out of 4749 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4749 SELRPN: 102 atoms have been selected out of 4749 SELRPN: 102 atoms have been selected out of 4749 SELRPN: 102 atoms have been selected out of 4749 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4749 SELRPN: 102 atoms have been selected out of 4749 SELRPN: 102 atoms have been selected out of 4749 SELRPN: 102 atoms have been selected out of 4749 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4749 atoms have been selected out of 4749 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4749 atoms have been selected out of 4749 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4749 atoms have been selected out of 4749 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= 14247 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 26.47397 0.05806 -16.12776 velocity [A/ps] : 0.03480 -0.00287 -0.00160 ang. mom. [amu A/ps] : -61014.57566 -83032.38533 56477.93681 kin. ener. [Kcal/mol] : 0.34665 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 26.47397 0.05806 -16.12776 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)=-12611.376 E(kin)=1800.986 temperature=127.226 | | Etotal =-14412.361 grad(E)=19.831 E(BOND)=1068.186 E(ANGL)=750.237 | | E(DIHE)=2245.557 E(IMPR)=182.876 E(VDW )=1064.910 E(ELEC)=-19765.821 | | E(HARM)=0.000 E(CDIH)=7.654 E(NCS )=0.000 E(NOE )=34.040 | | 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 616861 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13016.426 E(kin)=1804.952 temperature=127.507 | | Etotal =-14821.378 grad(E)=18.158 E(BOND)=1005.568 E(ANGL)=635.016 | | E(DIHE)=2240.576 E(IMPR)=159.770 E(VDW )=1135.020 E(ELEC)=-20034.898 | | E(HARM)=0.000 E(CDIH)=6.335 E(NCS )=0.000 E(NOE )=31.235 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12853.101 E(kin)=1818.644 temperature=128.474 | | Etotal =-14671.745 grad(E)=18.636 E(BOND)=999.252 E(ANGL)=651.713 | | E(DIHE)=2238.544 E(IMPR)=178.998 E(VDW )=1074.258 E(ELEC)=-19853.719 | | E(HARM)=0.000 E(CDIH)=7.416 E(NCS )=0.000 E(NOE )=31.792 | | 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)=117.795 E(kin)=22.033 temperature=1.556 | | Etotal =102.652 grad(E)=0.362 E(BOND)=32.976 E(ANGL)=24.370 | | E(DIHE)=3.428 E(IMPR)=6.994 E(VDW )=23.289 E(ELEC)=87.740 | | E(HARM)=0.000 E(CDIH)=1.363 E(NCS )=0.000 E(NOE )=2.294 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 616869 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617140 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617331 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13095.436 E(kin)=1778.154 temperature=125.614 | | Etotal =-14873.591 grad(E)=18.095 E(BOND)=998.299 E(ANGL)=624.816 | | E(DIHE)=2243.377 E(IMPR)=177.586 E(VDW )=1124.140 E(ELEC)=-20077.691 | | E(HARM)=0.000 E(CDIH)=5.452 E(NCS )=0.000 E(NOE )=30.430 | | 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)=-13076.530 E(kin)=1778.691 temperature=125.651 | | Etotal =-14855.220 grad(E)=18.081 E(BOND)=979.011 E(ANGL)=623.245 | | E(DIHE)=2240.080 E(IMPR)=171.946 E(VDW )=1139.018 E(ELEC)=-20045.097 | | E(HARM)=0.000 E(CDIH)=5.834 E(NCS )=0.000 E(NOE )=30.743 | | 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)=18.534 E(kin)=15.594 temperature=1.102 | | Etotal =15.115 grad(E)=0.155 E(BOND)=24.874 E(ANGL)=11.212 | | E(DIHE)=3.058 E(IMPR)=6.285 E(VDW )=9.443 E(ELEC)=24.020 | | E(HARM)=0.000 E(CDIH)=1.334 E(NCS )=0.000 E(NOE )=1.357 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-12964.815 E(kin)=1798.668 temperature=127.063 | | Etotal =-14763.483 grad(E)=18.358 E(BOND)=989.131 E(ANGL)=637.479 | | E(DIHE)=2239.312 E(IMPR)=175.472 E(VDW )=1106.638 E(ELEC)=-19949.408 | | E(HARM)=0.000 E(CDIH)=6.625 E(NCS )=0.000 E(NOE )=31.268 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=139.963 E(kin)=27.630 temperature=1.952 | | Etotal =117.468 grad(E)=0.393 E(BOND)=30.911 E(ANGL)=23.715 | | E(DIHE)=3.338 E(IMPR)=7.526 E(VDW )=36.935 E(ELEC)=115.299 | | E(HARM)=0.000 E(CDIH)=1.564 E(NCS )=0.000 E(NOE )=1.956 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 617843 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618216 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13117.128 E(kin)=1779.806 temperature=125.730 | | Etotal =-14896.935 grad(E)=17.727 E(BOND)=976.172 E(ANGL)=609.592 | | E(DIHE)=2251.194 E(IMPR)=177.464 E(VDW )=1150.923 E(ELEC)=-20100.487 | | E(HARM)=0.000 E(CDIH)=5.384 E(NCS )=0.000 E(NOE )=32.823 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13113.375 E(kin)=1771.665 temperature=125.155 | | Etotal =-14885.040 grad(E)=18.002 E(BOND)=969.482 E(ANGL)=622.684 | | E(DIHE)=2245.658 E(IMPR)=178.145 E(VDW )=1133.563 E(ELEC)=-20072.323 | | E(HARM)=0.000 E(CDIH)=6.176 E(NCS )=0.000 E(NOE )=31.575 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.041 E(kin)=10.081 temperature=0.712 | | Etotal =9.961 grad(E)=0.165 E(BOND)=19.805 E(ANGL)=8.451 | | E(DIHE)=2.989 E(IMPR)=5.457 E(VDW )=14.620 E(ELEC)=26.053 | | E(HARM)=0.000 E(CDIH)=1.183 E(NCS )=0.000 E(NOE )=1.683 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13014.335 E(kin)=1789.667 temperature=126.427 | | Etotal =-14804.002 grad(E)=18.239 E(BOND)=982.581 E(ANGL)=632.547 | | E(DIHE)=2241.427 E(IMPR)=176.363 E(VDW )=1115.613 E(ELEC)=-19990.379 | | E(HARM)=0.000 E(CDIH)=6.475 E(NCS )=0.000 E(NOE )=31.370 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=134.062 E(kin)=26.549 temperature=1.875 | | Etotal =111.874 grad(E)=0.374 E(BOND)=29.215 E(ANGL)=21.152 | | E(DIHE)=4.399 E(IMPR)=7.020 E(VDW )=33.791 E(ELEC)=111.563 | | E(HARM)=0.000 E(CDIH)=1.463 E(NCS )=0.000 E(NOE )=1.875 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 619122 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620117 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13110.297 E(kin)=1778.771 temperature=125.657 | | Etotal =-14889.068 grad(E)=18.056 E(BOND)=989.968 E(ANGL)=627.114 | | E(DIHE)=2248.949 E(IMPR)=177.384 E(VDW )=1124.860 E(ELEC)=-20092.314 | | E(HARM)=0.000 E(CDIH)=7.068 E(NCS )=0.000 E(NOE )=27.902 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13105.639 E(kin)=1769.127 temperature=124.976 | | Etotal =-14874.766 grad(E)=18.029 E(BOND)=974.590 E(ANGL)=623.865 | | E(DIHE)=2245.816 E(IMPR)=176.564 E(VDW )=1139.716 E(ELEC)=-20073.418 | | E(HARM)=0.000 E(CDIH)=6.928 E(NCS )=0.000 E(NOE )=31.174 | | 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 50 steps ----------------------- | E(kin)+E(total)=5.445 E(kin)=8.863 temperature=0.626 | | Etotal =9.543 grad(E)=0.109 E(BOND)=20.082 E(ANGL)=13.868 | | E(DIHE)=2.438 E(IMPR)=4.640 E(VDW )=6.868 E(ELEC)=23.430 | | E(HARM)=0.000 E(CDIH)=1.324 E(NCS )=0.000 E(NOE )=2.106 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13037.161 E(kin)=1784.532 temperature=126.064 | | Etotal =-14821.693 grad(E)=18.187 E(BOND)=980.584 E(ANGL)=630.377 | | E(DIHE)=2242.524 E(IMPR)=176.413 E(VDW )=1121.639 E(ELEC)=-20011.139 | | E(HARM)=0.000 E(CDIH)=6.589 E(NCS )=0.000 E(NOE )=31.321 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=122.678 E(kin)=25.047 temperature=1.769 | | Etotal =101.728 grad(E)=0.341 E(BOND)=27.440 E(ANGL)=19.944 | | E(DIHE)=4.429 E(IMPR)=6.508 E(VDW )=31.259 E(ELEC)=103.754 | | E(HARM)=0.000 E(CDIH)=1.443 E(NCS )=0.000 E(NOE )=1.938 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 26.47397 0.05806 -16.12776 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: 849 atoms have been selected out of 4749 SELRPN: 849 atoms have been selected out of 4749 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: 849 atoms have been selected out of 4749 SELRPN: 849 atoms have been selected out of 4749 SELRPN: 849 atoms have been selected out of 4749 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4749 atoms have been selected out of 4749 SELRPN: 4749 atoms have been selected out of 4749 SELRPN: 4749 atoms have been selected out of 4749 SELRPN: 4749 atoms have been selected out of 4749 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: 7 atoms have been selected out of 4749 SELRPN: 7 atoms have been selected out of 4749 SELRPN: 7 atoms have been selected out of 4749 SELRPN: 7 atoms have been selected out of 4749 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: 5 atoms have been selected out of 4749 SELRPN: 5 atoms have been selected out of 4749 SELRPN: 5 atoms have been selected out of 4749 SELRPN: 5 atoms have been selected out of 4749 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: 7 atoms have been selected out of 4749 SELRPN: 7 atoms have been selected out of 4749 SELRPN: 7 atoms have been selected out of 4749 SELRPN: 7 atoms have been selected out of 4749 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 4749 SELRPN: 6 atoms have been selected out of 4749 SELRPN: 6 atoms have been selected out of 4749 SELRPN: 6 atoms have been selected out of 4749 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4749 SELRPN: 102 atoms have been selected out of 4749 SELRPN: 102 atoms have been selected out of 4749 SELRPN: 95 atoms have been selected out of 4749 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4749 SELRPN: 102 atoms have been selected out of 4749 SELRPN: 102 atoms have been selected out of 4749 SELRPN: 102 atoms have been selected out of 4749 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4749 SELRPN: 102 atoms have been selected out of 4749 SELRPN: 102 atoms have been selected out of 4749 SELRPN: 102 atoms have been selected out of 4749 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4749 SELRPN: 102 atoms have been selected out of 4749 SELRPN: 102 atoms have been selected out of 4749 SELRPN: 102 atoms have been selected out of 4749 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4749 SELRPN: 102 atoms have been selected out of 4749 SELRPN: 102 atoms have been selected out of 4749 SELRPN: 102 atoms have been selected out of 4749 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4749 atoms have been selected out of 4749 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4749 atoms have been selected out of 4749 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4749 atoms have been selected out of 4749 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= 14247 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 26.47397 0.05806 -16.12776 velocity [A/ps] : -0.00788 0.00396 0.00355 ang. mom. [amu A/ps] : 78477.94032 -45060.72736 50270.27559 kin. ener. [Kcal/mol] : 0.02566 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 26.47397 0.05806 -16.12776 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)=-13444.554 E(kin)=1421.213 temperature=100.398 | | Etotal =-14865.767 grad(E)=18.189 E(BOND)=989.968 E(ANGL)=650.415 | | E(DIHE)=2248.949 E(IMPR)=177.384 E(VDW )=1124.860 E(ELEC)=-20092.314 | | E(HARM)=0.000 E(CDIH)=7.068 E(NCS )=0.000 E(NOE )=27.902 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 620545 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13836.390 E(kin)=1429.991 temperature=101.018 | | Etotal =-15266.381 grad(E)=16.294 E(BOND)=903.649 E(ANGL)=557.842 | | E(DIHE)=2243.471 E(IMPR)=156.390 E(VDW )=1181.467 E(ELEC)=-20347.058 | | E(HARM)=0.000 E(CDIH)=9.019 E(NCS )=0.000 E(NOE )=28.840 | | 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)=-13682.512 E(kin)=1463.180 temperature=103.363 | | Etotal =-15145.692 grad(E)=16.711 E(BOND)=906.945 E(ANGL)=566.568 | | E(DIHE)=2243.196 E(IMPR)=166.995 E(VDW )=1122.978 E(ELEC)=-20188.441 | | E(HARM)=0.000 E(CDIH)=7.034 E(NCS )=0.000 E(NOE )=29.033 | | 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)=116.352 E(kin)=23.509 temperature=1.661 | | Etotal =99.382 grad(E)=0.400 E(BOND)=23.926 E(ANGL)=24.435 | | E(DIHE)=2.250 E(IMPR)=6.220 E(VDW )=25.354 E(ELEC)=82.406 | | E(HARM)=0.000 E(CDIH)=1.109 E(NCS )=0.000 E(NOE )=1.203 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 621000 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621302 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13900.386 E(kin)=1403.326 temperature=99.135 | | Etotal =-15303.712 grad(E)=16.073 E(BOND)=930.591 E(ANGL)=537.200 | | E(DIHE)=2236.551 E(IMPR)=154.338 E(VDW )=1218.184 E(ELEC)=-20420.355 | | E(HARM)=0.000 E(CDIH)=7.966 E(NCS )=0.000 E(NOE )=31.813 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13874.918 E(kin)=1422.332 temperature=100.477 | | Etotal =-15297.250 grad(E)=16.184 E(BOND)=889.976 E(ANGL)=540.407 | | E(DIHE)=2238.647 E(IMPR)=155.775 E(VDW )=1220.687 E(ELEC)=-20379.160 | | E(HARM)=0.000 E(CDIH)=5.849 E(NCS )=0.000 E(NOE )=30.570 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.685 E(kin)=13.097 temperature=0.925 | | Etotal =22.752 grad(E)=0.181 E(BOND)=19.685 E(ANGL)=10.090 | | E(DIHE)=2.896 E(IMPR)=4.447 E(VDW )=14.680 E(ELEC)=36.508 | | E(HARM)=0.000 E(CDIH)=0.944 E(NCS )=0.000 E(NOE )=1.353 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13778.715 E(kin)=1442.756 temperature=101.920 | | Etotal =-15221.471 grad(E)=16.448 E(BOND)=898.460 E(ANGL)=553.488 | | E(DIHE)=2240.921 E(IMPR)=161.385 E(VDW )=1171.832 E(ELEC)=-20283.801 | | E(HARM)=0.000 E(CDIH)=6.442 E(NCS )=0.000 E(NOE )=29.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=127.511 E(kin)=27.915 temperature=1.972 | | Etotal =104.593 grad(E)=0.407 E(BOND)=23.494 E(ANGL)=22.815 | | E(DIHE)=3.449 E(IMPR)=7.791 E(VDW )=53.065 E(ELEC)=114.696 | | E(HARM)=0.000 E(CDIH)=1.188 E(NCS )=0.000 E(NOE )=1.493 | | 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 621739 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622471 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13886.144 E(kin)=1425.633 temperature=100.710 | | Etotal =-15311.777 grad(E)=16.159 E(BOND)=912.457 E(ANGL)=535.410 | | E(DIHE)=2239.992 E(IMPR)=156.103 E(VDW )=1153.566 E(ELEC)=-20345.445 | | E(HARM)=0.000 E(CDIH)=5.813 E(NCS )=0.000 E(NOE )=30.327 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13897.194 E(kin)=1414.840 temperature=99.948 | | Etotal =-15312.034 grad(E)=16.108 E(BOND)=892.501 E(ANGL)=535.208 | | E(DIHE)=2238.841 E(IMPR)=152.532 E(VDW )=1177.729 E(ELEC)=-20344.707 | | E(HARM)=0.000 E(CDIH)=5.717 E(NCS )=0.000 E(NOE )=30.146 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.596 E(kin)=13.089 temperature=0.925 | | Etotal =14.136 grad(E)=0.187 E(BOND)=21.161 E(ANGL)=8.958 | | E(DIHE)=4.184 E(IMPR)=4.464 E(VDW )=21.411 E(ELEC)=35.947 | | E(HARM)=0.000 E(CDIH)=1.402 E(NCS )=0.000 E(NOE )=1.608 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13818.208 E(kin)=1433.450 temperature=101.263 | | Etotal =-15251.659 grad(E)=16.334 E(BOND)=896.474 E(ANGL)=547.394 | | E(DIHE)=2240.228 E(IMPR)=158.434 E(VDW )=1173.798 E(ELEC)=-20304.103 | | E(HARM)=0.000 E(CDIH)=6.200 E(NCS )=0.000 E(NOE )=29.916 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=118.191 E(kin)=27.382 temperature=1.934 | | Etotal =95.824 grad(E)=0.384 E(BOND)=22.916 E(ANGL)=21.167 | | E(DIHE)=3.838 E(IMPR)=8.033 E(VDW )=45.142 E(ELEC)=100.126 | | E(HARM)=0.000 E(CDIH)=1.309 E(NCS )=0.000 E(NOE )=1.541 | | 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 623037 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623896 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13864.315 E(kin)=1398.876 temperature=98.820 | | Etotal =-15263.191 grad(E)=16.444 E(BOND)=903.295 E(ANGL)=567.535 | | E(DIHE)=2246.912 E(IMPR)=157.004 E(VDW )=1182.933 E(ELEC)=-20353.195 | | E(HARM)=0.000 E(CDIH)=4.507 E(NCS )=0.000 E(NOE )=27.819 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13876.698 E(kin)=1412.378 temperature=99.774 | | Etotal =-15289.077 grad(E)=16.175 E(BOND)=892.956 E(ANGL)=544.510 | | E(DIHE)=2244.027 E(IMPR)=152.880 E(VDW )=1196.765 E(ELEC)=-20359.335 | | E(HARM)=0.000 E(CDIH)=6.743 E(NCS )=0.000 E(NOE )=32.376 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.384 E(kin)=12.155 temperature=0.859 | | Etotal =13.281 grad(E)=0.149 E(BOND)=24.451 E(ANGL)=11.496 | | E(DIHE)=2.368 E(IMPR)=3.126 E(VDW )=14.844 E(ELEC)=28.279 | | E(HARM)=0.000 E(CDIH)=1.095 E(NCS )=0.000 E(NOE )=2.808 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13832.831 E(kin)=1428.182 temperature=100.891 | | Etotal =-15261.013 grad(E)=16.295 E(BOND)=895.594 E(ANGL)=546.673 | | E(DIHE)=2241.178 E(IMPR)=157.046 E(VDW )=1179.540 E(ELEC)=-20317.911 | | E(HARM)=0.000 E(CDIH)=6.336 E(NCS )=0.000 E(NOE )=30.531 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=105.492 E(kin)=26.125 temperature=1.846 | | Etotal =84.814 grad(E)=0.348 E(BOND)=23.359 E(ANGL)=19.252 | | E(DIHE)=3.893 E(IMPR)=7.525 E(VDW )=41.017 E(ELEC)=91.054 | | E(HARM)=0.000 E(CDIH)=1.281 E(NCS )=0.000 E(NOE )=2.210 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 26.47397 0.05806 -16.12776 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: 849 atoms have been selected out of 4749 SELRPN: 849 atoms have been selected out of 4749 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: 849 atoms have been selected out of 4749 SELRPN: 849 atoms have been selected out of 4749 SELRPN: 849 atoms have been selected out of 4749 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4749 atoms have been selected out of 4749 SELRPN: 4749 atoms have been selected out of 4749 SELRPN: 4749 atoms have been selected out of 4749 SELRPN: 4749 atoms have been selected out of 4749 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: 7 atoms have been selected out of 4749 SELRPN: 7 atoms have been selected out of 4749 SELRPN: 7 atoms have been selected out of 4749 SELRPN: 7 atoms have been selected out of 4749 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: 5 atoms have been selected out of 4749 SELRPN: 5 atoms have been selected out of 4749 SELRPN: 5 atoms have been selected out of 4749 SELRPN: 5 atoms have been selected out of 4749 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: 7 atoms have been selected out of 4749 SELRPN: 7 atoms have been selected out of 4749 SELRPN: 7 atoms have been selected out of 4749 SELRPN: 7 atoms have been selected out of 4749 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 4749 SELRPN: 6 atoms have been selected out of 4749 SELRPN: 6 atoms have been selected out of 4749 SELRPN: 6 atoms have been selected out of 4749 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4749 SELRPN: 102 atoms have been selected out of 4749 SELRPN: 102 atoms have been selected out of 4749 SELRPN: 95 atoms have been selected out of 4749 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4749 SELRPN: 102 atoms have been selected out of 4749 SELRPN: 102 atoms have been selected out of 4749 SELRPN: 102 atoms have been selected out of 4749 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4749 SELRPN: 102 atoms have been selected out of 4749 SELRPN: 102 atoms have been selected out of 4749 SELRPN: 102 atoms have been selected out of 4749 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4749 SELRPN: 102 atoms have been selected out of 4749 SELRPN: 102 atoms have been selected out of 4749 SELRPN: 102 atoms have been selected out of 4749 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4749 SELRPN: 102 atoms have been selected out of 4749 SELRPN: 102 atoms have been selected out of 4749 SELRPN: 102 atoms have been selected out of 4749 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4749 atoms have been selected out of 4749 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4749 atoms have been selected out of 4749 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4749 atoms have been selected out of 4749 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= 14247 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 26.47397 0.05806 -16.12776 velocity [A/ps] : -0.00550 -0.02169 -0.00630 ang. mom. [amu A/ps] : -27292.06205 -31722.17408 27234.91644 kin. ener. [Kcal/mol] : 0.15339 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 26.47397 0.05806 -16.12776 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)=-14210.331 E(kin)=1052.859 temperature=74.377 | | Etotal =-15263.191 grad(E)=16.444 E(BOND)=903.295 E(ANGL)=567.535 | | E(DIHE)=2246.912 E(IMPR)=157.004 E(VDW )=1182.933 E(ELEC)=-20353.195 | | E(HARM)=0.000 E(CDIH)=4.507 E(NCS )=0.000 E(NOE )=27.819 | | 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 624521 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14605.002 E(kin)=1077.984 temperature=76.152 | | Etotal =-15682.987 grad(E)=14.369 E(BOND)=827.015 E(ANGL)=477.696 | | E(DIHE)=2237.090 E(IMPR)=135.353 E(VDW )=1253.463 E(ELEC)=-20646.893 | | E(HARM)=0.000 E(CDIH)=6.684 E(NCS )=0.000 E(NOE )=26.606 | | 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)=-14456.524 E(kin)=1109.887 temperature=78.405 | | Etotal =-15566.411 grad(E)=14.774 E(BOND)=828.477 E(ANGL)=490.727 | | E(DIHE)=2241.813 E(IMPR)=141.431 E(VDW )=1193.859 E(ELEC)=-20498.918 | | E(HARM)=0.000 E(CDIH)=5.835 E(NCS )=0.000 E(NOE )=30.365 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=124.590 E(kin)=26.003 temperature=1.837 | | Etotal =105.216 grad(E)=0.435 E(BOND)=27.244 E(ANGL)=21.883 | | E(DIHE)=3.862 E(IMPR)=5.865 E(VDW )=34.492 E(ELEC)=105.544 | | E(HARM)=0.000 E(CDIH)=0.782 E(NCS )=0.000 E(NOE )=3.131 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 624505 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624633 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14679.513 E(kin)=1063.197 temperature=75.107 | | Etotal =-15742.710 grad(E)=13.916 E(BOND)=816.302 E(ANGL)=463.252 | | E(DIHE)=2238.543 E(IMPR)=137.968 E(VDW )=1273.854 E(ELEC)=-20708.898 | | E(HARM)=0.000 E(CDIH)=7.187 E(NCS )=0.000 E(NOE )=29.082 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14650.392 E(kin)=1070.232 temperature=75.604 | | Etotal =-15720.624 grad(E)=14.138 E(BOND)=816.990 E(ANGL)=464.198 | | E(DIHE)=2238.271 E(IMPR)=135.557 E(VDW )=1271.922 E(ELEC)=-20681.541 | | E(HARM)=0.000 E(CDIH)=5.379 E(NCS )=0.000 E(NOE )=28.599 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.877 E(kin)=10.904 temperature=0.770 | | Etotal =17.383 grad(E)=0.182 E(BOND)=20.394 E(ANGL)=10.081 | | E(DIHE)=2.426 E(IMPR)=3.667 E(VDW )=8.648 E(ELEC)=29.433 | | E(HARM)=0.000 E(CDIH)=0.939 E(NCS )=0.000 E(NOE )=1.225 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14553.458 E(kin)=1090.060 temperature=77.005 | | Etotal =-15643.518 grad(E)=14.456 E(BOND)=822.734 E(ANGL)=477.462 | | E(DIHE)=2240.042 E(IMPR)=138.494 E(VDW )=1232.891 E(ELEC)=-20590.230 | | E(HARM)=0.000 E(CDIH)=5.607 E(NCS )=0.000 E(NOE )=29.482 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=131.596 E(kin)=28.119 temperature=1.986 | | Etotal =107.850 grad(E)=0.460 E(BOND)=24.740 E(ANGL)=21.591 | | E(DIHE)=3.679 E(IMPR)=5.705 E(VDW )=46.430 E(ELEC)=119.753 | | E(HARM)=0.000 E(CDIH)=0.894 E(NCS )=0.000 E(NOE )=2.536 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 624580 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624943 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14667.243 E(kin)=1076.417 temperature=76.041 | | Etotal =-15743.660 grad(E)=13.933 E(BOND)=801.643 E(ANGL)=470.784 | | E(DIHE)=2235.743 E(IMPR)=140.732 E(VDW )=1260.013 E(ELEC)=-20684.774 | | E(HARM)=0.000 E(CDIH)=7.251 E(NCS )=0.000 E(NOE )=24.947 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14677.091 E(kin)=1060.458 temperature=74.914 | | Etotal =-15737.549 grad(E)=14.054 E(BOND)=804.638 E(ANGL)=461.766 | | E(DIHE)=2235.090 E(IMPR)=140.881 E(VDW )=1269.567 E(ELEC)=-20684.524 | | E(HARM)=0.000 E(CDIH)=5.975 E(NCS )=0.000 E(NOE )=29.058 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.688 E(kin)=8.767 temperature=0.619 | | Etotal =10.933 grad(E)=0.142 E(BOND)=21.762 E(ANGL)=10.364 | | E(DIHE)=2.340 E(IMPR)=3.949 E(VDW )=6.396 E(ELEC)=22.550 | | E(HARM)=0.000 E(CDIH)=0.923 E(NCS )=0.000 E(NOE )=2.155 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14594.669 E(kin)=1080.192 temperature=76.308 | | Etotal =-15674.861 grad(E)=14.322 E(BOND)=816.702 E(ANGL)=472.230 | | E(DIHE)=2238.391 E(IMPR)=139.289 E(VDW )=1245.116 E(ELEC)=-20621.661 | | E(HARM)=0.000 E(CDIH)=5.730 E(NCS )=0.000 E(NOE )=29.341 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=122.297 E(kin)=27.340 temperature=1.931 | | Etotal =98.789 grad(E)=0.429 E(BOND)=25.272 E(ANGL)=20.034 | | E(DIHE)=4.037 E(IMPR)=5.307 E(VDW )=41.829 E(ELEC)=108.194 | | E(HARM)=0.000 E(CDIH)=0.920 E(NCS )=0.000 E(NOE )=2.424 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 625521 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14659.736 E(kin)=1046.017 temperature=73.893 | | Etotal =-15705.753 grad(E)=14.200 E(BOND)=824.741 E(ANGL)=480.570 | | E(DIHE)=2235.892 E(IMPR)=151.272 E(VDW )=1287.555 E(ELEC)=-20716.765 | | E(HARM)=0.000 E(CDIH)=4.876 E(NCS )=0.000 E(NOE )=26.106 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14657.775 E(kin)=1060.167 temperature=74.893 | | Etotal =-15717.942 grad(E)=14.144 E(BOND)=809.814 E(ANGL)=469.326 | | E(DIHE)=2236.197 E(IMPR)=142.624 E(VDW )=1258.872 E(ELEC)=-20666.662 | | E(HARM)=0.000 E(CDIH)=5.780 E(NCS )=0.000 E(NOE )=26.106 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=4.934 E(kin)=7.171 temperature=0.507 | | Etotal =7.339 grad(E)=0.122 E(BOND)=19.268 E(ANGL)=10.687 | | E(DIHE)=2.477 E(IMPR)=4.323 E(VDW )=16.502 E(ELEC)=35.247 | | E(HARM)=0.000 E(CDIH)=0.953 E(NCS )=0.000 E(NOE )=2.202 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14610.445 E(kin)=1075.186 temperature=75.954 | | Etotal =-15685.632 grad(E)=14.277 E(BOND)=814.980 E(ANGL)=471.504 | | E(DIHE)=2237.843 E(IMPR)=140.123 E(VDW )=1248.555 E(ELEC)=-20632.911 | | E(HARM)=0.000 E(CDIH)=5.742 E(NCS )=0.000 E(NOE )=28.532 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=109.408 E(kin)=25.468 temperature=1.799 | | Etotal =87.640 grad(E)=0.384 E(BOND)=24.098 E(ANGL)=18.197 | | E(DIHE)=3.829 E(IMPR)=5.280 E(VDW )=37.628 E(ELEC)=97.312 | | E(HARM)=0.000 E(CDIH)=0.929 E(NCS )=0.000 E(NOE )=2.753 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 26.47397 0.05806 -16.12776 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: 849 atoms have been selected out of 4749 SELRPN: 849 atoms have been selected out of 4749 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: 849 atoms have been selected out of 4749 SELRPN: 849 atoms have been selected out of 4749 SELRPN: 849 atoms have been selected out of 4749 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4749 atoms have been selected out of 4749 SELRPN: 4749 atoms have been selected out of 4749 SELRPN: 4749 atoms have been selected out of 4749 SELRPN: 4749 atoms have been selected out of 4749 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: 7 atoms have been selected out of 4749 SELRPN: 7 atoms have been selected out of 4749 SELRPN: 7 atoms have been selected out of 4749 SELRPN: 7 atoms have been selected out of 4749 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: 5 atoms have been selected out of 4749 SELRPN: 5 atoms have been selected out of 4749 SELRPN: 5 atoms have been selected out of 4749 SELRPN: 5 atoms have been selected out of 4749 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: 7 atoms have been selected out of 4749 SELRPN: 7 atoms have been selected out of 4749 SELRPN: 7 atoms have been selected out of 4749 SELRPN: 7 atoms have been selected out of 4749 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 4749 SELRPN: 6 atoms have been selected out of 4749 SELRPN: 6 atoms have been selected out of 4749 SELRPN: 6 atoms have been selected out of 4749 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4749 SELRPN: 102 atoms have been selected out of 4749 SELRPN: 102 atoms have been selected out of 4749 SELRPN: 95 atoms have been selected out of 4749 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4749 SELRPN: 102 atoms have been selected out of 4749 SELRPN: 102 atoms have been selected out of 4749 SELRPN: 102 atoms have been selected out of 4749 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4749 SELRPN: 102 atoms have been selected out of 4749 SELRPN: 102 atoms have been selected out of 4749 SELRPN: 102 atoms have been selected out of 4749 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4749 SELRPN: 102 atoms have been selected out of 4749 SELRPN: 102 atoms have been selected out of 4749 SELRPN: 102 atoms have been selected out of 4749 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4749 SELRPN: 102 atoms have been selected out of 4749 SELRPN: 102 atoms have been selected out of 4749 SELRPN: 102 atoms have been selected out of 4749 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4749 atoms have been selected out of 4749 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4749 atoms have been selected out of 4749 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4749 atoms have been selected out of 4749 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= 14247 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 26.47397 0.05806 -16.12776 velocity [A/ps] : 0.00272 -0.00351 0.00327 ang. mom. [amu A/ps] : -25890.44460 -30321.89405 22769.03669 kin. ener. [Kcal/mol] : 0.00864 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 26.47397 0.05806 -16.12776 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)=-14999.858 E(kin)=705.895 temperature=49.866 | | Etotal =-15705.753 grad(E)=14.200 E(BOND)=824.741 E(ANGL)=480.570 | | E(DIHE)=2235.892 E(IMPR)=151.272 E(VDW )=1287.555 E(ELEC)=-20716.765 | | E(HARM)=0.000 E(CDIH)=4.876 E(NCS )=0.000 E(NOE )=26.106 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 625743 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15393.560 E(kin)=725.383 temperature=51.243 | | Etotal =-16118.943 grad(E)=11.577 E(BOND)=720.250 E(ANGL)=400.706 | | E(DIHE)=2226.581 E(IMPR)=120.540 E(VDW )=1275.023 E(ELEC)=-20893.243 | | E(HARM)=0.000 E(CDIH)=5.678 E(NCS )=0.000 E(NOE )=25.522 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-15250.078 E(kin)=755.819 temperature=53.393 | | Etotal =-16005.897 grad(E)=12.020 E(BOND)=737.634 E(ANGL)=404.370 | | E(DIHE)=2231.907 E(IMPR)=128.166 E(VDW )=1242.926 E(ELEC)=-20781.962 | | E(HARM)=0.000 E(CDIH)=5.513 E(NCS )=0.000 E(NOE )=25.548 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=118.983 E(kin)=27.445 temperature=1.939 | | Etotal =97.661 grad(E)=0.535 E(BOND)=18.087 E(ANGL)=22.353 | | E(DIHE)=3.471 E(IMPR)=6.262 E(VDW )=16.701 E(ELEC)=54.900 | | E(HARM)=0.000 E(CDIH)=0.743 E(NCS )=0.000 E(NOE )=0.787 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 625730 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15444.589 E(kin)=710.083 temperature=50.162 | | Etotal =-16154.672 grad(E)=11.229 E(BOND)=727.465 E(ANGL)=377.725 | | E(DIHE)=2234.237 E(IMPR)=118.517 E(VDW )=1333.732 E(ELEC)=-20980.125 | | E(HARM)=0.000 E(CDIH)=6.084 E(NCS )=0.000 E(NOE )=27.694 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15426.634 E(kin)=713.411 temperature=50.397 | | Etotal =-16140.044 grad(E)=11.338 E(BOND)=720.661 E(ANGL)=383.050 | | E(DIHE)=2226.815 E(IMPR)=124.966 E(VDW )=1324.940 E(ELEC)=-20953.159 | | E(HARM)=0.000 E(CDIH)=4.592 E(NCS )=0.000 E(NOE )=28.091 | | 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)=12.800 E(kin)=9.138 temperature=0.646 | | Etotal =13.163 grad(E)=0.149 E(BOND)=13.759 E(ANGL)=8.784 | | E(DIHE)=4.507 E(IMPR)=3.768 E(VDW )=14.313 E(ELEC)=22.110 | | E(HARM)=0.000 E(CDIH)=0.645 E(NCS )=0.000 E(NOE )=1.760 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-15338.356 E(kin)=734.615 temperature=51.895 | | Etotal =-16072.971 grad(E)=11.679 E(BOND)=729.148 E(ANGL)=393.710 | | E(DIHE)=2229.361 E(IMPR)=126.566 E(VDW )=1283.933 E(ELEC)=-20867.560 | | E(HARM)=0.000 E(CDIH)=5.052 E(NCS )=0.000 E(NOE )=26.819 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=122.284 E(kin)=29.462 temperature=2.081 | | Etotal =96.718 grad(E)=0.520 E(BOND)=18.173 E(ANGL)=20.051 | | E(DIHE)=4.760 E(IMPR)=5.410 E(VDW )=43.857 E(ELEC)=95.281 | | E(HARM)=0.000 E(CDIH)=0.834 E(NCS )=0.000 E(NOE )=1.864 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 626232 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626864 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15433.175 E(kin)=716.088 temperature=50.586 | | Etotal =-16149.263 grad(E)=11.150 E(BOND)=714.384 E(ANGL)=373.221 | | E(DIHE)=2235.059 E(IMPR)=114.950 E(VDW )=1314.170 E(ELEC)=-20936.060 | | E(HARM)=0.000 E(CDIH)=6.038 E(NCS )=0.000 E(NOE )=28.973 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15444.949 E(kin)=706.461 temperature=49.906 | | Etotal =-16151.410 grad(E)=11.265 E(BOND)=720.039 E(ANGL)=381.214 | | E(DIHE)=2235.709 E(IMPR)=118.278 E(VDW )=1324.779 E(ELEC)=-20964.628 | | E(HARM)=0.000 E(CDIH)=4.996 E(NCS )=0.000 E(NOE )=28.203 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=4.349 E(kin)=7.437 temperature=0.525 | | Etotal =9.101 grad(E)=0.126 E(BOND)=11.548 E(ANGL)=6.940 | | E(DIHE)=2.126 E(IMPR)=2.378 E(VDW )=3.907 E(ELEC)=17.125 | | E(HARM)=0.000 E(CDIH)=0.949 E(NCS )=0.000 E(NOE )=0.822 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-15373.887 E(kin)=725.230 temperature=51.232 | | Etotal =-16099.117 grad(E)=11.541 E(BOND)=726.112 E(ANGL)=389.545 | | E(DIHE)=2231.477 E(IMPR)=123.803 E(VDW )=1297.548 E(ELEC)=-20899.916 | | E(HARM)=0.000 E(CDIH)=5.033 E(NCS )=0.000 E(NOE )=27.281 | | 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 150 steps ----------------------- | E(kin)+E(total)=111.804 E(kin)=27.807 temperature=1.964 | | Etotal =87.356 grad(E)=0.473 E(BOND)=16.824 E(ANGL)=17.855 | | E(DIHE)=5.057 E(IMPR)=6.055 E(VDW )=40.720 E(ELEC)=90.796 | | E(HARM)=0.000 E(CDIH)=0.875 E(NCS )=0.000 E(NOE )=1.723 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 627278 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15408.217 E(kin)=693.125 temperature=48.964 | | Etotal =-16101.342 grad(E)=11.658 E(BOND)=743.205 E(ANGL)=391.515 | | E(DIHE)=2236.903 E(IMPR)=121.233 E(VDW )=1299.181 E(ELEC)=-20923.916 | | E(HARM)=0.000 E(CDIH)=4.765 E(NCS )=0.000 E(NOE )=25.771 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-15423.652 E(kin)=704.545 temperature=49.771 | | Etotal =-16128.197 grad(E)=11.357 E(BOND)=721.352 E(ANGL)=381.174 | | E(DIHE)=2235.199 E(IMPR)=117.335 E(VDW )=1293.714 E(ELEC)=-20910.324 | | E(HARM)=0.000 E(CDIH)=5.123 E(NCS )=0.000 E(NOE )=28.229 | | 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 50 steps ----------------------- | E(kin)+E(total)=8.175 E(kin)=5.851 temperature=0.413 | | Etotal =10.844 grad(E)=0.108 E(BOND)=11.398 E(ANGL)=7.580 | | E(DIHE)=2.374 E(IMPR)=3.150 E(VDW )=6.993 E(ELEC)=15.208 | | E(HARM)=0.000 E(CDIH)=0.906 E(NCS )=0.000 E(NOE )=1.818 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-15386.328 E(kin)=720.059 temperature=50.867 | | Etotal =-16106.387 grad(E)=11.495 E(BOND)=724.922 E(ANGL)=387.452 | | E(DIHE)=2232.408 E(IMPR)=122.186 E(VDW )=1296.590 E(ELEC)=-20902.518 | | E(HARM)=0.000 E(CDIH)=5.056 E(NCS )=0.000 E(NOE )=27.518 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=99.278 E(kin)=25.859 temperature=1.827 | | Etotal =76.885 grad(E)=0.421 E(BOND)=15.780 E(ANGL)=16.328 | | E(DIHE)=4.815 E(IMPR)=6.150 E(VDW )=35.477 E(ELEC)=79.127 | | E(HARM)=0.000 E(CDIH)=0.883 E(NCS )=0.000 E(NOE )=1.795 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 26.47397 0.05806 -16.12776 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: 849 atoms have been selected out of 4749 SELRPN: 849 atoms have been selected out of 4749 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: 849 atoms have been selected out of 4749 SELRPN: 849 atoms have been selected out of 4749 SELRPN: 849 atoms have been selected out of 4749 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4749 atoms have been selected out of 4749 SELRPN: 4749 atoms have been selected out of 4749 SELRPN: 4749 atoms have been selected out of 4749 SELRPN: 4749 atoms have been selected out of 4749 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: 7 atoms have been selected out of 4749 SELRPN: 7 atoms have been selected out of 4749 SELRPN: 7 atoms have been selected out of 4749 SELRPN: 7 atoms have been selected out of 4749 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: 5 atoms have been selected out of 4749 SELRPN: 5 atoms have been selected out of 4749 SELRPN: 5 atoms have been selected out of 4749 SELRPN: 5 atoms have been selected out of 4749 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: 7 atoms have been selected out of 4749 SELRPN: 7 atoms have been selected out of 4749 SELRPN: 7 atoms have been selected out of 4749 SELRPN: 7 atoms have been selected out of 4749 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 4749 SELRPN: 6 atoms have been selected out of 4749 SELRPN: 6 atoms have been selected out of 4749 SELRPN: 6 atoms have been selected out of 4749 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4749 SELRPN: 102 atoms have been selected out of 4749 SELRPN: 102 atoms have been selected out of 4749 SELRPN: 95 atoms have been selected out of 4749 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4749 SELRPN: 102 atoms have been selected out of 4749 SELRPN: 102 atoms have been selected out of 4749 SELRPN: 102 atoms have been selected out of 4749 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4749 SELRPN: 102 atoms have been selected out of 4749 SELRPN: 102 atoms have been selected out of 4749 SELRPN: 102 atoms have been selected out of 4749 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4749 SELRPN: 102 atoms have been selected out of 4749 SELRPN: 102 atoms have been selected out of 4749 SELRPN: 102 atoms have been selected out of 4749 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4749 SELRPN: 102 atoms have been selected out of 4749 SELRPN: 102 atoms have been selected out of 4749 SELRPN: 102 atoms have been selected out of 4749 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4749 atoms have been selected out of 4749 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4749 atoms have been selected out of 4749 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4749 atoms have been selected out of 4749 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= 14247 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 26.47397 0.05806 -16.12776 velocity [A/ps] : 0.00287 -0.00563 -0.00187 ang. mom. [amu A/ps] : 12424.77802 4090.00226 -12618.16122 kin. ener. [Kcal/mol] : 0.01232 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 26.47397 0.05806 -16.12776 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)=-15743.809 E(kin)=357.532 temperature=25.257 | | Etotal =-16101.342 grad(E)=11.658 E(BOND)=743.205 E(ANGL)=391.515 | | E(DIHE)=2236.903 E(IMPR)=121.233 E(VDW )=1299.181 E(ELEC)=-20923.916 | | E(HARM)=0.000 E(CDIH)=4.765 E(NCS )=0.000 E(NOE )=25.771 | | 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 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16140.055 E(kin)=368.131 temperature=26.006 | | Etotal =-16508.185 grad(E)=7.977 E(BOND)=648.978 E(ANGL)=298.880 | | E(DIHE)=2226.243 E(IMPR)=101.182 E(VDW )=1345.438 E(ELEC)=-21160.444 | | E(HARM)=0.000 E(CDIH)=5.247 E(NCS )=0.000 E(NOE )=26.292 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16002.074 E(kin)=401.952 temperature=28.395 | | Etotal =-16404.026 grad(E)=8.729 E(BOND)=650.158 E(ANGL)=316.858 | | E(DIHE)=2230.971 E(IMPR)=104.304 E(VDW )=1293.339 E(ELEC)=-21031.454 | | E(HARM)=0.000 E(CDIH)=4.418 E(NCS )=0.000 E(NOE )=27.380 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=119.669 E(kin)=29.098 temperature=2.056 | | Etotal =95.358 grad(E)=0.715 E(BOND)=16.798 E(ANGL)=22.193 | | E(DIHE)=1.896 E(IMPR)=4.356 E(VDW )=19.295 E(ELEC)=70.208 | | E(HARM)=0.000 E(CDIH)=0.571 E(NCS )=0.000 E(NOE )=1.542 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 628168 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16198.052 E(kin)=360.937 temperature=25.498 | | Etotal =-16558.989 grad(E)=7.509 E(BOND)=644.702 E(ANGL)=298.704 | | E(DIHE)=2226.476 E(IMPR)=96.764 E(VDW )=1391.365 E(ELEC)=-21245.364 | | E(HARM)=0.000 E(CDIH)=4.492 E(NCS )=0.000 E(NOE )=23.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16171.967 E(kin)=360.698 temperature=25.481 | | Etotal =-16532.665 grad(E)=7.852 E(BOND)=637.005 E(ANGL)=298.509 | | E(DIHE)=2229.342 E(IMPR)=98.818 E(VDW )=1373.240 E(ELEC)=-21199.311 | | E(HARM)=0.000 E(CDIH)=4.398 E(NCS )=0.000 E(NOE )=25.336 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.931 E(kin)=6.276 temperature=0.443 | | Etotal =17.235 grad(E)=0.231 E(BOND)=10.088 E(ANGL)=5.614 | | E(DIHE)=1.737 E(IMPR)=1.500 E(VDW )=8.527 E(ELEC)=26.232 | | E(HARM)=0.000 E(CDIH)=0.589 E(NCS )=0.000 E(NOE )=0.758 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-16087.021 E(kin)=381.325 temperature=26.938 | | Etotal =-16468.345 grad(E)=8.291 E(BOND)=643.581 E(ANGL)=307.683 | | E(DIHE)=2230.156 E(IMPR)=101.561 E(VDW )=1333.289 E(ELEC)=-21115.383 | | E(HARM)=0.000 E(CDIH)=4.408 E(NCS )=0.000 E(NOE )=26.358 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=120.497 E(kin)=29.471 temperature=2.082 | | Etotal =93.979 grad(E)=0.689 E(BOND)=15.337 E(ANGL)=18.607 | | E(DIHE)=1.992 E(IMPR)=4.259 E(VDW )=42.644 E(ELEC)=99.260 | | E(HARM)=0.000 E(CDIH)=0.580 E(NCS )=0.000 E(NOE )=1.588 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 628643 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 629045 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16196.827 E(kin)=359.517 temperature=25.397 | | Etotal =-16556.344 grad(E)=7.576 E(BOND)=632.982 E(ANGL)=304.277 | | E(DIHE)=2222.003 E(IMPR)=99.932 E(VDW )=1376.774 E(ELEC)=-21222.440 | | E(HARM)=0.000 E(CDIH)=5.804 E(NCS )=0.000 E(NOE )=24.325 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-16200.109 E(kin)=353.738 temperature=24.989 | | Etotal =-16553.846 grad(E)=7.703 E(BOND)=634.859 E(ANGL)=300.108 | | E(DIHE)=2222.787 E(IMPR)=100.315 E(VDW )=1397.510 E(ELEC)=-21239.242 | | E(HARM)=0.000 E(CDIH)=4.126 E(NCS )=0.000 E(NOE )=25.691 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1.539 E(kin)=4.704 temperature=0.332 | | Etotal =4.953 grad(E)=0.157 E(BOND)=10.468 E(ANGL)=4.643 | | E(DIHE)=1.870 E(IMPR)=1.826 E(VDW )=8.636 E(ELEC)=12.343 | | E(HARM)=0.000 E(CDIH)=0.673 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-16124.717 E(kin)=372.129 temperature=26.288 | | Etotal =-16496.846 grad(E)=8.095 E(BOND)=640.674 E(ANGL)=305.158 | | E(DIHE)=2227.700 E(IMPR)=101.146 E(VDW )=1354.696 E(ELEC)=-21156.669 | | E(HARM)=0.000 E(CDIH)=4.314 E(NCS )=0.000 E(NOE )=26.135 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=111.904 E(kin)=27.487 temperature=1.942 | | Etotal =86.722 grad(E)=0.634 E(BOND)=14.500 E(ANGL)=15.835 | | E(DIHE)=3.985 E(IMPR)=3.681 E(VDW )=46.408 E(ELEC)=100.142 | | E(HARM)=0.000 E(CDIH)=0.627 E(NCS )=0.000 E(NOE )=1.511 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 629714 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16161.946 E(kin)=338.715 temperature=23.928 | | Etotal =-16500.661 grad(E)=8.277 E(BOND)=648.775 E(ANGL)=316.714 | | E(DIHE)=2224.354 E(IMPR)=108.339 E(VDW )=1361.599 E(ELEC)=-21189.664 | | E(HARM)=0.000 E(CDIH)=4.723 E(NCS )=0.000 E(NOE )=24.498 | | 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)=-16183.730 E(kin)=349.449 temperature=24.686 | | Etotal =-16533.179 grad(E)=7.799 E(BOND)=634.887 E(ANGL)=307.374 | | E(DIHE)=2224.429 E(IMPR)=100.944 E(VDW )=1362.260 E(ELEC)=-21192.870 | | E(HARM)=0.000 E(CDIH)=4.726 E(NCS )=0.000 E(NOE )=25.070 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.966 E(kin)=4.440 temperature=0.314 | | Etotal =13.327 grad(E)=0.141 E(BOND)=8.730 E(ANGL)=4.395 | | E(DIHE)=1.311 E(IMPR)=2.839 E(VDW )=7.184 E(ELEC)=16.027 | | E(HARM)=0.000 E(CDIH)=0.493 E(NCS )=0.000 E(NOE )=0.976 | | E(COUP)=0.000 E(CARB)=0.000 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)=-16139.470 E(kin)=366.459 temperature=25.888 | | Etotal =-16505.929 grad(E)=8.021 E(BOND)=639.227 E(ANGL)=305.712 | | E(DIHE)=2226.882 E(IMPR)=101.095 E(VDW )=1356.587 E(ELEC)=-21165.719 | | E(HARM)=0.000 E(CDIH)=4.417 E(NCS )=0.000 E(NOE )=25.869 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=100.374 E(kin)=25.846 temperature=1.826 | | Etotal =77.023 grad(E)=0.568 E(BOND)=13.528 E(ANGL)=13.921 | | E(DIHE)=3.788 E(IMPR)=3.491 E(VDW )=40.484 E(ELEC)=88.494 | | E(HARM)=0.000 E(CDIH)=0.623 E(NCS )=0.000 E(NOE )=1.470 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 26.47397 0.05806 -16.12776 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= 14247 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-16500.661 grad(E)=8.277 E(BOND)=648.775 E(ANGL)=316.714 | | E(DIHE)=2224.354 E(IMPR)=108.339 E(VDW )=1361.599 E(ELEC)=-21189.664 | | E(HARM)=0.000 E(CDIH)=4.723 E(NCS )=0.000 E(NOE )=24.498 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-16508.785 grad(E)=7.972 E(BOND)=644.992 E(ANGL)=313.526 | | E(DIHE)=2224.324 E(IMPR)=107.347 E(VDW )=1361.527 E(ELEC)=-21189.678 | | E(HARM)=0.000 E(CDIH)=4.689 E(NCS )=0.000 E(NOE )=24.490 | | 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= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-16568.090 grad(E)=5.509 E(BOND)=615.980 E(ANGL)=290.882 | | E(DIHE)=2224.096 E(IMPR)=100.961 E(VDW )=1360.969 E(ELEC)=-21189.815 | | E(HARM)=0.000 E(CDIH)=4.421 E(NCS )=0.000 E(NOE )=24.416 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0001 ----------------------- | Etotal =-16612.243 grad(E)=4.844 E(BOND)=585.974 E(ANGL)=277.776 | | E(DIHE)=2223.878 E(IMPR)=101.392 E(VDW )=1360.357 E(ELEC)=-21190.082 | | E(HARM)=0.000 E(CDIH)=4.168 E(NCS )=0.000 E(NOE )=24.294 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-16627.656 grad(E)=7.322 E(BOND)=567.292 E(ANGL)=272.272 | | E(DIHE)=2223.506 E(IMPR)=111.268 E(VDW )=1359.738 E(ELEC)=-21190.026 | | E(HARM)=0.000 E(CDIH)=4.209 E(NCS )=0.000 E(NOE )=24.086 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= -0.0001 ----------------------- | Etotal =-16636.178 grad(E)=4.215 E(BOND)=572.059 E(ANGL)=273.521 | | E(DIHE)=2223.616 E(IMPR)=96.408 E(VDW )=1359.922 E(ELEC)=-21190.046 | | E(HARM)=0.000 E(CDIH)=4.183 E(NCS )=0.000 E(NOE )=24.160 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-16661.496 grad(E)=2.439 E(BOND)=561.518 E(ANGL)=265.743 | | E(DIHE)=2223.589 E(IMPR)=90.715 E(VDW )=1359.180 E(ELEC)=-21190.500 | | E(HARM)=0.000 E(CDIH)=4.256 E(NCS )=0.000 E(NOE )=24.004 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0001 ----------------------- | Etotal =-16666.222 grad(E)=2.944 E(BOND)=559.630 E(ANGL)=262.842 | | E(DIHE)=2223.615 E(IMPR)=91.433 E(VDW )=1358.802 E(ELEC)=-21190.800 | | E(HARM)=0.000 E(CDIH)=4.345 E(NCS )=0.000 E(NOE )=23.911 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0002 ----------------------- | Etotal =-16675.904 grad(E)=3.757 E(BOND)=556.806 E(ANGL)=258.833 | | E(DIHE)=2223.729 E(IMPR)=92.328 E(VDW )=1357.603 E(ELEC)=-21193.259 | | E(HARM)=0.000 E(CDIH)=4.272 E(NCS )=0.000 E(NOE )=23.784 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= -0.0001 ----------------------- | Etotal =-16677.164 grad(E)=2.704 E(BOND)=556.969 E(ANGL)=259.458 | | E(DIHE)=2223.688 E(IMPR)=89.370 E(VDW )=1357.884 E(ELEC)=-21192.635 | | E(HARM)=0.000 E(CDIH)=4.289 E(NCS )=0.000 E(NOE )=23.813 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-16687.966 grad(E)=2.409 E(BOND)=554.071 E(ANGL)=256.427 | | E(DIHE)=2223.837 E(IMPR)=89.095 E(VDW )=1356.269 E(ELEC)=-21195.575 | | E(HARM)=0.000 E(CDIH)=4.158 E(NCS )=0.000 E(NOE )=23.751 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-16688.287 grad(E)=2.849 E(BOND)=553.863 E(ANGL)=256.032 | | E(DIHE)=2223.875 E(IMPR)=90.288 E(VDW )=1355.956 E(ELEC)=-21196.177 | | E(HARM)=0.000 E(CDIH)=4.135 E(NCS )=0.000 E(NOE )=23.741 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-16702.035 grad(E)=2.177 E(BOND)=552.375 E(ANGL)=252.782 | | E(DIHE)=2224.032 E(IMPR)=88.463 E(VDW )=1353.448 E(ELEC)=-21200.910 | | E(HARM)=0.000 E(CDIH)=4.046 E(NCS )=0.000 E(NOE )=23.727 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0001 ----------------------- | Etotal =-16702.844 grad(E)=2.710 E(BOND)=552.809 E(ANGL)=252.330 | | E(DIHE)=2224.097 E(IMPR)=89.792 E(VDW )=1352.740 E(ELEC)=-21202.368 | | E(HARM)=0.000 E(CDIH)=4.023 E(NCS )=0.000 E(NOE )=23.732 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-16713.161 grad(E)=2.992 E(BOND)=553.480 E(ANGL)=249.562 | | E(DIHE)=2224.074 E(IMPR)=91.628 E(VDW )=1349.455 E(ELEC)=-21209.299 | | E(HARM)=0.000 E(CDIH)=4.080 E(NCS )=0.000 E(NOE )=23.858 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-16713.669 grad(E)=2.411 E(BOND)=552.903 E(ANGL)=249.761 | | E(DIHE)=2224.069 E(IMPR)=89.774 E(VDW )=1349.996 E(ELEC)=-21208.070 | | E(HARM)=0.000 E(CDIH)=4.066 E(NCS )=0.000 E(NOE )=23.830 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-16725.475 grad(E)=1.810 E(BOND)=552.793 E(ANGL)=247.469 | | E(DIHE)=2224.271 E(IMPR)=87.813 E(VDW )=1347.692 E(ELEC)=-21213.647 | | E(HARM)=0.000 E(CDIH)=4.143 E(NCS )=0.000 E(NOE )=23.990 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0001 ----------------------- | Etotal =-16727.448 grad(E)=2.513 E(BOND)=554.316 E(ANGL)=246.959 | | E(DIHE)=2224.431 E(IMPR)=89.105 E(VDW )=1346.449 E(ELEC)=-21217.027 | | E(HARM)=0.000 E(CDIH)=4.215 E(NCS )=0.000 E(NOE )=24.104 | | 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= 19 ------ stepsize= 0.0003 ----------------------- | Etotal =-16743.028 grad(E)=2.329 E(BOND)=554.476 E(ANGL)=245.314 | | E(DIHE)=2224.382 E(IMPR)=87.879 E(VDW )=1343.674 E(ELEC)=-21227.439 | | E(HARM)=0.000 E(CDIH)=4.233 E(NCS )=0.000 E(NOE )=24.453 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-16743.300 grad(E)=2.653 E(BOND)=554.994 E(ANGL)=245.532 | | E(DIHE)=2224.382 E(IMPR)=88.690 E(VDW )=1343.342 E(ELEC)=-21228.999 | | E(HARM)=0.000 E(CDIH)=4.247 E(NCS )=0.000 E(NOE )=24.511 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0003 ----------------------- | Etotal =-16747.740 grad(E)=4.820 E(BOND)=557.673 E(ANGL)=245.025 | | E(DIHE)=2224.430 E(IMPR)=96.252 E(VDW )=1341.602 E(ELEC)=-21241.788 | | E(HARM)=0.000 E(CDIH)=4.123 E(NCS )=0.000 E(NOE )=24.943 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= -0.0001 ----------------------- | Etotal =-16752.515 grad(E)=2.575 E(BOND)=555.314 E(ANGL)=244.576 | | E(DIHE)=2224.380 E(IMPR)=88.585 E(VDW )=1342.155 E(ELEC)=-21236.444 | | E(HARM)=0.000 E(CDIH)=4.167 E(NCS )=0.000 E(NOE )=24.753 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-16762.696 grad(E)=1.516 E(BOND)=556.670 E(ANGL)=242.596 | | E(DIHE)=2224.566 E(IMPR)=86.617 E(VDW )=1341.327 E(ELEC)=-21243.509 | | E(HARM)=0.000 E(CDIH)=4.066 E(NCS )=0.000 E(NOE )=24.971 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-16763.006 grad(E)=1.751 E(BOND)=557.526 E(ANGL)=242.452 | | E(DIHE)=2224.611 E(IMPR)=87.090 E(VDW )=1341.215 E(ELEC)=-21244.974 | | E(HARM)=0.000 E(CDIH)=4.056 E(NCS )=0.000 E(NOE )=25.019 | | 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= 25 ------ stepsize= 0.0002 ----------------------- | Etotal =-16768.892 grad(E)=1.451 E(BOND)=557.382 E(ANGL)=241.160 | | E(DIHE)=2224.682 E(IMPR)=86.324 E(VDW )=1340.588 E(ELEC)=-21248.167 | | E(HARM)=0.000 E(CDIH)=4.016 E(NCS )=0.000 E(NOE )=25.125 | | 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= 26 ------ stepsize= 0.0001 ----------------------- | Etotal =-16769.170 grad(E)=1.781 E(BOND)=557.706 E(ANGL)=241.034 | | E(DIHE)=2224.710 E(IMPR)=86.796 E(VDW )=1340.448 E(ELEC)=-21249.028 | | E(HARM)=0.000 E(CDIH)=4.010 E(NCS )=0.000 E(NOE )=25.155 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0003 ----------------------- | Etotal =-16774.227 grad(E)=2.398 E(BOND)=556.986 E(ANGL)=240.527 | | E(DIHE)=2224.511 E(IMPR)=87.158 E(VDW )=1339.666 E(ELEC)=-21252.260 | | E(HARM)=0.000 E(CDIH)=3.958 E(NCS )=0.000 E(NOE )=25.228 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-16774.395 grad(E)=2.015 E(BOND)=556.924 E(ANGL)=240.504 | | E(DIHE)=2224.538 E(IMPR)=86.462 E(VDW )=1339.765 E(ELEC)=-21251.768 | | E(HARM)=0.000 E(CDIH)=3.964 E(NCS )=0.000 E(NOE )=25.216 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-16780.889 grad(E)=1.646 E(BOND)=555.441 E(ANGL)=240.170 | | E(DIHE)=2224.268 E(IMPR)=85.419 E(VDW )=1338.995 E(ELEC)=-21254.350 | | E(HARM)=0.000 E(CDIH)=3.945 E(NCS )=0.000 E(NOE )=25.224 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =-16781.297 grad(E)=2.076 E(BOND)=555.336 E(ANGL)=240.329 | | E(DIHE)=2224.195 E(IMPR)=86.048 E(VDW )=1338.798 E(ELEC)=-21255.177 | | E(HARM)=0.000 E(CDIH)=3.944 E(NCS )=0.000 E(NOE )=25.230 | | 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= 31 ------ stepsize= 0.0002 ----------------------- | Etotal =-16786.480 grad(E)=2.323 E(BOND)=554.146 E(ANGL)=240.531 | | E(DIHE)=2224.022 E(IMPR)=86.348 E(VDW )=1338.126 E(ELEC)=-21258.850 | | E(HARM)=0.000 E(CDIH)=4.006 E(NCS )=0.000 E(NOE )=25.191 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-16786.823 grad(E)=1.813 E(BOND)=554.125 E(ANGL)=240.335 | | E(DIHE)=2224.051 E(IMPR)=85.372 E(VDW )=1338.225 E(ELEC)=-21258.119 | | E(HARM)=0.000 E(CDIH)=3.991 E(NCS )=0.000 E(NOE )=25.197 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0002 ----------------------- | Etotal =-16792.024 grad(E)=1.140 E(BOND)=553.144 E(ANGL)=239.724 | | E(DIHE)=2224.036 E(IMPR)=84.432 E(VDW )=1337.879 E(ELEC)=-21260.438 | | E(HARM)=0.000 E(CDIH)=4.054 E(NCS )=0.000 E(NOE )=25.145 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0001 ----------------------- | Etotal =-16792.326 grad(E)=1.382 E(BOND)=553.225 E(ANGL)=239.727 | | E(DIHE)=2224.042 E(IMPR)=84.808 E(VDW )=1337.808 E(ELEC)=-21261.146 | | E(HARM)=0.000 E(CDIH)=4.078 E(NCS )=0.000 E(NOE )=25.131 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0002 ----------------------- | Etotal =-16796.646 grad(E)=1.043 E(BOND)=552.365 E(ANGL)=238.829 | | E(DIHE)=2223.974 E(IMPR)=84.030 E(VDW )=1337.874 E(ELEC)=-21262.893 | | E(HARM)=0.000 E(CDIH)=4.088 E(NCS )=0.000 E(NOE )=25.085 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0001 ----------------------- | Etotal =-16797.253 grad(E)=1.422 E(BOND)=552.424 E(ANGL)=238.678 | | E(DIHE)=2223.953 E(IMPR)=84.408 E(VDW )=1337.954 E(ELEC)=-21263.833 | | E(HARM)=0.000 E(CDIH)=4.099 E(NCS )=0.000 E(NOE )=25.064 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0003 ----------------------- | Etotal =-16801.334 grad(E)=2.304 E(BOND)=551.780 E(ANGL)=237.957 | | E(DIHE)=2223.920 E(IMPR)=85.985 E(VDW )=1338.645 E(ELEC)=-21268.708 | | E(HARM)=0.000 E(CDIH)=4.059 E(NCS )=0.000 E(NOE )=25.027 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= -0.0001 ----------------------- | Etotal =-16801.458 grad(E)=1.955 E(BOND)=551.738 E(ANGL)=237.961 | | E(DIHE)=2223.922 E(IMPR)=85.296 E(VDW )=1338.527 E(ELEC)=-21267.996 | | E(HARM)=0.000 E(CDIH)=4.063 E(NCS )=0.000 E(NOE )=25.031 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0002 ----------------------- | Etotal =-16806.371 grad(E)=1.222 E(BOND)=552.281 E(ANGL)=237.834 | | E(DIHE)=2223.823 E(IMPR)=84.517 E(VDW )=1339.355 E(ELEC)=-21273.251 | | E(HARM)=0.000 E(CDIH)=4.050 E(NCS )=0.000 E(NOE )=25.019 | | 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= 40 ------ stepsize= 0.0000 ----------------------- | Etotal =-16806.515 grad(E)=1.415 E(BOND)=552.595 E(ANGL)=237.958 | | E(DIHE)=2223.808 E(IMPR)=84.818 E(VDW )=1339.549 E(ELEC)=-21274.312 | | E(HARM)=0.000 E(CDIH)=4.050 E(NCS )=0.000 E(NOE )=25.018 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 41 ------ stepsize= 0.0002 ----------------------- | Etotal =-16810.303 grad(E)=1.195 E(BOND)=553.169 E(ANGL)=237.459 | | E(DIHE)=2223.604 E(IMPR)=84.433 E(VDW )=1340.339 E(ELEC)=-21278.394 | | E(HARM)=0.000 E(CDIH)=4.070 E(NCS )=0.000 E(NOE )=25.018 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 42 ------ stepsize= 0.0001 ----------------------- | Etotal =-16811.162 grad(E)=1.804 E(BOND)=554.116 E(ANGL)=237.402 | | E(DIHE)=2223.461 E(IMPR)=85.210 E(VDW )=1340.996 E(ELEC)=-21281.464 | | E(HARM)=0.000 E(CDIH)=4.095 E(NCS )=0.000 E(NOE )=25.021 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 43 ------ stepsize= 0.0002 ----------------------- | Etotal =-16814.551 grad(E)=1.903 E(BOND)=556.685 E(ANGL)=236.976 | | E(DIHE)=2223.318 E(IMPR)=85.118 E(VDW )=1342.590 E(ELEC)=-21288.426 | | E(HARM)=0.000 E(CDIH)=4.146 E(NCS )=0.000 E(NOE )=25.042 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 44 ------ stepsize= 0.0000 ----------------------- | Etotal =-16814.819 grad(E)=1.447 E(BOND)=555.944 E(ANGL)=236.947 | | E(DIHE)=2223.344 E(IMPR)=84.499 E(VDW )=1342.225 E(ELEC)=-21286.948 | | E(HARM)=0.000 E(CDIH)=4.133 E(NCS )=0.000 E(NOE )=25.036 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 45 ------ stepsize= 0.0002 ----------------------- | Etotal =-16818.057 grad(E)=1.073 E(BOND)=556.139 E(ANGL)=235.999 | | E(DIHE)=2223.379 E(IMPR)=84.261 E(VDW )=1342.959 E(ELEC)=-21289.953 | | E(HARM)=0.000 E(CDIH)=4.106 E(NCS )=0.000 E(NOE )=25.053 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 46 ------ stepsize= 0.0001 ----------------------- | Etotal =-16818.594 grad(E)=1.481 E(BOND)=556.595 E(ANGL)=235.631 | | E(DIHE)=2223.412 E(IMPR)=84.927 E(VDW )=1343.443 E(ELEC)=-21291.763 | | E(HARM)=0.000 E(CDIH)=4.096 E(NCS )=0.000 E(NOE )=25.065 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 47 ------ stepsize= 0.0002 ----------------------- | Etotal =-16821.934 grad(E)=1.473 E(BOND)=557.192 E(ANGL)=235.006 | | E(DIHE)=2223.332 E(IMPR)=84.696 E(VDW )=1344.885 E(ELEC)=-21296.198 | | E(HARM)=0.000 E(CDIH)=4.051 E(NCS )=0.000 E(NOE )=25.101 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 48 ------ stepsize= 0.0000 ----------------------- | Etotal =-16821.979 grad(E)=1.312 E(BOND)=557.038 E(ANGL)=235.015 | | E(DIHE)=2223.338 E(IMPR)=84.494 E(VDW )=1344.725 E(ELEC)=-21295.741 | | E(HARM)=0.000 E(CDIH)=4.055 E(NCS )=0.000 E(NOE )=25.097 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 49 ------ stepsize= 0.0002 ----------------------- | Etotal =-16825.186 grad(E)=0.952 E(BOND)=557.087 E(ANGL)=235.045 | | E(DIHE)=2223.204 E(IMPR)=83.659 E(VDW )=1345.942 E(ELEC)=-21299.250 | | E(HARM)=0.000 E(CDIH)=4.027 E(NCS )=0.000 E(NOE )=25.099 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =-16825.328 grad(E)=1.150 E(BOND)=557.275 E(ANGL)=235.166 | | E(DIHE)=2223.174 E(IMPR)=83.811 E(VDW )=1346.277 E(ELEC)=-21300.157 | | E(HARM)=0.000 E(CDIH)=4.025 E(NCS )=0.000 E(NOE )=25.101 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 51 ------ stepsize= 0.0003 ----------------------- | Etotal =-16828.535 grad(E)=0.966 E(BOND)=556.669 E(ANGL)=235.861 | | E(DIHE)=2222.880 E(IMPR)=83.371 E(VDW )=1347.532 E(ELEC)=-21303.892 | | E(HARM)=0.000 E(CDIH)=4.012 E(NCS )=0.000 E(NOE )=25.031 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 52 ------ stepsize= 0.0001 ----------------------- | Etotal =-16828.747 grad(E)=1.227 E(BOND)=556.725 E(ANGL)=236.253 | | E(DIHE)=2222.790 E(IMPR)=83.612 E(VDW )=1347.973 E(ELEC)=-21305.124 | | E(HARM)=0.000 E(CDIH)=4.014 E(NCS )=0.000 E(NOE )=25.010 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 53 ------ stepsize= 0.0003 ----------------------- | Etotal =-16831.291 grad(E)=1.896 E(BOND)=555.030 E(ANGL)=236.826 | | E(DIHE)=2222.475 E(IMPR)=84.706 E(VDW )=1349.814 E(ELEC)=-21308.957 | | E(HARM)=0.000 E(CDIH)=3.956 E(NCS )=0.000 E(NOE )=24.857 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 54 ------ stepsize= -0.0001 ----------------------- | Etotal =-16831.469 grad(E)=1.489 E(BOND)=555.240 E(ANGL)=236.619 | | E(DIHE)=2222.535 E(IMPR)=84.042 E(VDW )=1349.423 E(ELEC)=-21308.179 | | E(HARM)=0.000 E(CDIH)=3.963 E(NCS )=0.000 E(NOE )=24.887 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 55 ------ stepsize= 0.0002 ----------------------- | Etotal =-16834.352 grad(E)=1.044 E(BOND)=553.850 E(ANGL)=236.634 | | E(DIHE)=2222.449 E(IMPR)=83.748 E(VDW )=1350.895 E(ELEC)=-21310.639 | | E(HARM)=0.000 E(CDIH)=3.950 E(NCS )=0.000 E(NOE )=24.760 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 56 ------ stepsize= 0.0000 ----------------------- | Etotal =-16834.363 grad(E)=1.106 E(BOND)=553.804 E(ANGL)=236.661 | | E(DIHE)=2222.445 E(IMPR)=83.826 E(VDW )=1350.993 E(ELEC)=-21310.794 | | E(HARM)=0.000 E(CDIH)=3.951 E(NCS )=0.000 E(NOE )=24.752 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 57 ------ stepsize= 0.0002 ----------------------- | Etotal =-16836.486 grad(E)=0.882 E(BOND)=552.994 E(ANGL)=235.923 | | E(DIHE)=2222.375 E(IMPR)=83.919 E(VDW )=1351.815 E(ELEC)=-21312.140 | | E(HARM)=0.000 E(CDIH)=3.940 E(NCS )=0.000 E(NOE )=24.688 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 58 ------ stepsize= 0.0001 ----------------------- | Etotal =-16836.746 grad(E)=1.198 E(BOND)=552.798 E(ANGL)=235.689 | | E(DIHE)=2222.347 E(IMPR)=84.386 E(VDW )=1352.240 E(ELEC)=-21312.802 | | E(HARM)=0.000 E(CDIH)=3.939 E(NCS )=0.000 E(NOE )=24.657 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 59 ------ stepsize= 0.0002 ----------------------- | Etotal =-16838.072 grad(E)=1.586 E(BOND)=552.992 E(ANGL)=234.996 | | E(DIHE)=2222.350 E(IMPR)=85.094 E(VDW )=1353.451 E(ELEC)=-21315.448 | | E(HARM)=0.000 E(CDIH)=3.924 E(NCS )=0.000 E(NOE )=24.568 | | 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= 60 ------ stepsize= -0.0001 ----------------------- | Etotal =-16838.397 grad(E)=1.036 E(BOND)=552.801 E(ANGL)=235.122 | | E(DIHE)=2222.346 E(IMPR)=84.385 E(VDW )=1353.067 E(ELEC)=-21314.636 | | E(HARM)=0.000 E(CDIH)=3.924 E(NCS )=0.000 E(NOE )=24.594 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 61 ------ stepsize= 0.0002 ----------------------- | Etotal =-16840.108 grad(E)=0.790 E(BOND)=553.083 E(ANGL)=234.779 | | E(DIHE)=2222.394 E(IMPR)=84.094 E(VDW )=1353.662 E(ELEC)=-21316.535 | | E(HARM)=0.000 E(CDIH)=3.878 E(NCS )=0.000 E(NOE )=24.537 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 62 ------ stepsize= 0.0001 ----------------------- | Etotal =-16840.406 grad(E)=1.109 E(BOND)=553.433 E(ANGL)=234.683 | | E(DIHE)=2222.429 E(IMPR)=84.363 E(VDW )=1354.054 E(ELEC)=-21317.724 | | E(HARM)=0.000 E(CDIH)=3.854 E(NCS )=0.000 E(NOE )=24.502 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 63 ------ stepsize= 0.0002 ----------------------- | Etotal =-16842.472 grad(E)=1.053 E(BOND)=554.377 E(ANGL)=234.668 | | E(DIHE)=2222.405 E(IMPR)=83.922 E(VDW )=1355.071 E(ELEC)=-21321.119 | | E(HARM)=0.000 E(CDIH)=3.801 E(NCS )=0.000 E(NOE )=24.403 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 64 ------ stepsize= 0.0000 ----------------------- | Etotal =-16842.473 grad(E)=1.083 E(BOND)=554.416 E(ANGL)=234.676 | | E(DIHE)=2222.405 E(IMPR)=83.944 E(VDW )=1355.101 E(ELEC)=-21321.217 | | E(HARM)=0.000 E(CDIH)=3.800 E(NCS )=0.000 E(NOE )=24.401 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 65 ------ stepsize= 0.0002 ----------------------- | Etotal =-16844.785 grad(E)=0.820 E(BOND)=555.034 E(ANGL)=234.665 | | E(DIHE)=2222.581 E(IMPR)=83.228 E(VDW )=1356.129 E(ELEC)=-21324.545 | | E(HARM)=0.000 E(CDIH)=3.814 E(NCS )=0.000 E(NOE )=24.310 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 66 ------ stepsize= 0.0000 ----------------------- | Etotal =-16844.858 grad(E)=0.967 E(BOND)=555.270 E(ANGL)=234.734 | | E(DIHE)=2222.621 E(IMPR)=83.296 E(VDW )=1356.358 E(ELEC)=-21325.247 | | E(HARM)=0.000 E(CDIH)=3.818 E(NCS )=0.000 E(NOE )=24.292 | | 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= 67 ------ stepsize= 0.0003 ----------------------- | Etotal =-16846.942 grad(E)=0.811 E(BOND)=555.563 E(ANGL)=234.391 | | E(DIHE)=2222.413 E(IMPR)=83.366 E(VDW )=1357.585 E(ELEC)=-21328.379 | | E(HARM)=0.000 E(CDIH)=3.902 E(NCS )=0.000 E(NOE )=24.217 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 68 ------ stepsize= 0.0000 ----------------------- | Etotal =-16846.961 grad(E)=0.891 E(BOND)=555.657 E(ANGL)=234.393 | | E(DIHE)=2222.393 E(IMPR)=83.463 E(VDW )=1357.720 E(ELEC)=-21328.709 | | E(HARM)=0.000 E(CDIH)=3.913 E(NCS )=0.000 E(NOE )=24.209 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 69 ------ stepsize= 0.0003 ----------------------- | Etotal =-16848.297 grad(E)=1.456 E(BOND)=555.917 E(ANGL)=234.241 | | E(DIHE)=2222.340 E(IMPR)=84.112 E(VDW )=1359.078 E(ELEC)=-21332.053 | | E(HARM)=0.000 E(CDIH)=3.926 E(NCS )=0.000 E(NOE )=24.141 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 70 ------ stepsize= -0.0001 ----------------------- | Etotal =-16848.388 grad(E)=1.148 E(BOND)=555.797 E(ANGL)=234.225 | | E(DIHE)=2222.349 E(IMPR)=83.749 E(VDW )=1358.797 E(ELEC)=-21331.380 | | E(HARM)=0.000 E(CDIH)=3.920 E(NCS )=0.000 E(NOE )=24.154 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 71 ------ stepsize= 0.0002 ----------------------- | Etotal =-16850.017 grad(E)=0.788 E(BOND)=556.035 E(ANGL)=234.334 | | E(DIHE)=2222.385 E(IMPR)=83.462 E(VDW )=1360.033 E(ELEC)=-21334.284 | | E(HARM)=0.000 E(CDIH)=3.906 E(NCS )=0.000 E(NOE )=24.113 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 72 ------ stepsize= 0.0000 ----------------------- | Etotal =-16850.051 grad(E)=0.899 E(BOND)=556.127 E(ANGL)=234.388 | | E(DIHE)=2222.392 E(IMPR)=83.553 E(VDW )=1360.244 E(ELEC)=-21334.765 | | E(HARM)=0.000 E(CDIH)=3.905 E(NCS )=0.000 E(NOE )=24.106 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 73 ------ stepsize= 0.0002 ----------------------- | Etotal =-16851.559 grad(E)=0.666 E(BOND)=555.954 E(ANGL)=234.329 | | E(DIHE)=2222.373 E(IMPR)=83.494 E(VDW )=1361.143 E(ELEC)=-21336.838 | | E(HARM)=0.000 E(CDIH)=3.874 E(NCS )=0.000 E(NOE )=24.112 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 74 ------ stepsize= 0.0002 ----------------------- | Etotal =-16852.006 grad(E)=0.975 E(BOND)=556.067 E(ANGL)=234.458 | | E(DIHE)=2222.362 E(IMPR)=83.867 E(VDW )=1361.996 E(ELEC)=-21338.732 | | E(HARM)=0.000 E(CDIH)=3.857 E(NCS )=0.000 E(NOE )=24.120 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0003 ----------------------- | Etotal =-16852.837 grad(E)=1.554 E(BOND)=555.706 E(ANGL)=234.679 | | E(DIHE)=2222.222 E(IMPR)=84.429 E(VDW )=1363.832 E(ELEC)=-21341.785 | | E(HARM)=0.000 E(CDIH)=3.888 E(NCS )=0.000 E(NOE )=24.193 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 76 ------ stepsize= -0.0001 ----------------------- | Etotal =-16853.247 grad(E)=0.921 E(BOND)=555.725 E(ANGL)=234.524 | | E(DIHE)=2222.270 E(IMPR)=83.721 E(VDW )=1363.147 E(ELEC)=-21340.673 | | E(HARM)=0.000 E(CDIH)=3.874 E(NCS )=0.000 E(NOE )=24.165 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 77 ------ stepsize= 0.0002 ----------------------- | Etotal =-16854.759 grad(E)=0.658 E(BOND)=555.009 E(ANGL)=234.480 | | E(DIHE)=2222.124 E(IMPR)=83.259 E(VDW )=1364.276 E(ELEC)=-21342.034 | | E(HARM)=0.000 E(CDIH)=3.899 E(NCS )=0.000 E(NOE )=24.228 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 78 ------ stepsize= 0.0001 ----------------------- | Etotal =-16854.994 grad(E)=0.892 E(BOND)=554.786 E(ANGL)=234.576 | | E(DIHE)=2222.044 E(IMPR)=83.284 E(VDW )=1364.948 E(ELEC)=-21342.818 | | E(HARM)=0.000 E(CDIH)=3.919 E(NCS )=0.000 E(NOE )=24.266 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 79 ------ stepsize= 0.0003 ----------------------- | Etotal =-16855.942 grad(E)=1.315 E(BOND)=554.222 E(ANGL)=234.300 | | E(DIHE)=2221.972 E(IMPR)=83.794 E(VDW )=1366.920 E(ELEC)=-21345.397 | | E(HARM)=0.000 E(CDIH)=3.878 E(NCS )=0.000 E(NOE )=24.369 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 80 ------ stepsize= -0.0001 ----------------------- | Etotal =-16856.147 grad(E)=0.886 E(BOND)=554.307 E(ANGL)=234.329 | | E(DIHE)=2221.990 E(IMPR)=83.310 E(VDW )=1366.324 E(ELEC)=-21344.633 | | E(HARM)=0.000 E(CDIH)=3.889 E(NCS )=0.000 E(NOE )=24.338 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 81 ------ stepsize= 0.0002 ----------------------- | Etotal =-16857.525 grad(E)=0.625 E(BOND)=554.129 E(ANGL)=234.033 | | E(DIHE)=2221.930 E(IMPR)=83.275 E(VDW )=1367.760 E(ELEC)=-21346.896 | | E(HARM)=0.000 E(CDIH)=3.830 E(NCS )=0.000 E(NOE )=24.413 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 82 ------ stepsize= 0.0001 ----------------------- | Etotal =-16857.589 grad(E)=0.757 E(BOND)=554.171 E(ANGL)=234.012 | | E(DIHE)=2221.917 E(IMPR)=83.407 E(VDW )=1368.152 E(ELEC)=-21347.501 | | E(HARM)=0.000 E(CDIH)=3.817 E(NCS )=0.000 E(NOE )=24.434 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 83 ------ stepsize= 0.0003 ----------------------- | Etotal =-16858.706 grad(E)=0.875 E(BOND)=554.195 E(ANGL)=233.799 | | E(DIHE)=2221.856 E(IMPR)=83.511 E(VDW )=1369.394 E(ELEC)=-21349.825 | | E(HARM)=0.000 E(CDIH)=3.838 E(NCS )=0.000 E(NOE )=24.525 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 84 ------ stepsize= 0.0000 ----------------------- | Etotal =-16858.711 grad(E)=0.931 E(BOND)=554.212 E(ANGL)=233.794 | | E(DIHE)=2221.853 E(IMPR)=83.559 E(VDW )=1369.477 E(ELEC)=-21349.977 | | E(HARM)=0.000 E(CDIH)=3.840 E(NCS )=0.000 E(NOE )=24.531 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 85 ------ stepsize= 0.0002 ----------------------- | Etotal =-16859.723 grad(E)=0.888 E(BOND)=554.371 E(ANGL)=233.636 | | E(DIHE)=2221.819 E(IMPR)=83.463 E(VDW )=1370.830 E(ELEC)=-21352.362 | | E(HARM)=0.000 E(CDIH)=3.889 E(NCS )=0.000 E(NOE )=24.631 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 86 ------ stepsize= 0.0000 ----------------------- | Etotal =-16859.733 grad(E)=0.806 E(BOND)=554.336 E(ANGL)=233.638 | | E(DIHE)=2221.821 E(IMPR)=83.408 E(VDW )=1370.708 E(ELEC)=-21352.152 | | E(HARM)=0.000 E(CDIH)=3.884 E(NCS )=0.000 E(NOE )=24.622 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 87 ------ stepsize= 0.0002 ----------------------- | Etotal =-16860.838 grad(E)=0.570 E(BOND)=554.206 E(ANGL)=233.401 | | E(DIHE)=2221.778 E(IMPR)=83.161 E(VDW )=1371.727 E(ELEC)=-21353.669 | | E(HARM)=0.000 E(CDIH)=3.883 E(NCS )=0.000 E(NOE )=24.675 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 88 ------ stepsize= 0.0001 ----------------------- | Etotal =-16861.107 grad(E)=0.797 E(BOND)=554.267 E(ANGL)=233.315 | | E(DIHE)=2221.755 E(IMPR)=83.271 E(VDW )=1372.551 E(ELEC)=-21354.870 | | E(HARM)=0.000 E(CDIH)=3.886 E(NCS )=0.000 E(NOE )=24.718 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 89 ------ stepsize= 0.0003 ----------------------- | Etotal =-16862.267 grad(E)=1.023 E(BOND)=554.462 E(ANGL)=233.043 | | E(DIHE)=2221.703 E(IMPR)=83.357 E(VDW )=1374.559 E(ELEC)=-21358.006 | | E(HARM)=0.000 E(CDIH)=3.860 E(NCS )=0.000 E(NOE )=24.756 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 90 ------ stepsize= 0.0000 ----------------------- | Etotal =-16862.289 grad(E)=0.893 E(BOND)=554.397 E(ANGL)=233.053 | | E(DIHE)=2221.708 E(IMPR)=83.255 E(VDW )=1374.311 E(ELEC)=-21357.626 | | E(HARM)=0.000 E(CDIH)=3.862 E(NCS )=0.000 E(NOE )=24.751 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 91 ------ stepsize= 0.0002 ----------------------- | Etotal =-16863.348 grad(E)=0.792 E(BOND)=555.076 E(ANGL)=232.850 | | E(DIHE)=2221.690 E(IMPR)=83.171 E(VDW )=1376.116 E(ELEC)=-21360.891 | | E(HARM)=0.000 E(CDIH)=3.885 E(NCS )=0.000 E(NOE )=24.755 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 92 ------ stepsize= 0.0000 ----------------------- | Etotal =-16863.359 grad(E)=0.711 E(BOND)=554.989 E(ANGL)=232.852 | | E(DIHE)=2221.690 E(IMPR)=83.112 E(VDW )=1375.942 E(ELEC)=-21360.581 | | E(HARM)=0.000 E(CDIH)=3.882 E(NCS )=0.000 E(NOE )=24.755 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 93 ------ stepsize= 0.0002 ----------------------- | Etotal =-16864.334 grad(E)=0.529 E(BOND)=555.411 E(ANGL)=232.600 | | E(DIHE)=2221.609 E(IMPR)=83.199 E(VDW )=1376.991 E(ELEC)=-21362.799 | | E(HARM)=0.000 E(CDIH)=3.909 E(NCS )=0.000 E(NOE )=24.746 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 94 ------ stepsize= 0.0001 ----------------------- | Etotal =-16864.565 grad(E)=0.759 E(BOND)=555.909 E(ANGL)=232.509 | | E(DIHE)=2221.551 E(IMPR)=83.490 E(VDW )=1377.822 E(ELEC)=-21364.521 | | E(HARM)=0.000 E(CDIH)=3.936 E(NCS )=0.000 E(NOE )=24.740 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 95 ------ stepsize= 0.0003 ----------------------- | Etotal =-16865.275 grad(E)=1.104 E(BOND)=556.608 E(ANGL)=232.169 | | E(DIHE)=2221.479 E(IMPR)=84.195 E(VDW )=1379.659 E(ELEC)=-21368.006 | | E(HARM)=0.000 E(CDIH)=3.891 E(NCS )=0.000 E(NOE )=24.731 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 96 ------ stepsize= -0.0001 ----------------------- | Etotal =-16865.419 grad(E)=0.751 E(BOND)=556.342 E(ANGL)=232.231 | | E(DIHE)=2221.497 E(IMPR)=83.750 E(VDW )=1379.117 E(ELEC)=-21366.993 | | E(HARM)=0.000 E(CDIH)=3.902 E(NCS )=0.000 E(NOE )=24.733 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 97 ------ stepsize= 0.0002 ----------------------- | Etotal =-16866.516 grad(E)=0.614 E(BOND)=556.375 E(ANGL)=231.922 | | E(DIHE)=2221.395 E(IMPR)=83.783 E(VDW )=1380.372 E(ELEC)=-21368.911 | | E(HARM)=0.000 E(CDIH)=3.821 E(NCS )=0.000 E(NOE )=24.728 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 98 ------ stepsize= 0.0001 ----------------------- | Etotal =-16866.635 grad(E)=0.825 E(BOND)=556.501 E(ANGL)=231.860 | | E(DIHE)=2221.351 E(IMPR)=83.965 E(VDW )=1380.952 E(ELEC)=-21369.779 | | E(HARM)=0.000 E(CDIH)=3.789 E(NCS )=0.000 E(NOE )=24.726 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 99 ------ stepsize= 0.0003 ----------------------- | Etotal =-16867.348 grad(E)=1.236 E(BOND)=556.815 E(ANGL)=231.808 | | E(DIHE)=2221.241 E(IMPR)=84.230 E(VDW )=1382.783 E(ELEC)=-21372.690 | | E(HARM)=0.000 E(CDIH)=3.757 E(NCS )=0.000 E(NOE )=24.708 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= -0.0001 ----------------------- | Etotal =-16867.495 grad(E)=0.841 E(BOND)=556.673 E(ANGL)=231.788 | | E(DIHE)=2221.272 E(IMPR)=83.895 E(VDW )=1382.241 E(ELEC)=-21371.841 | | E(HARM)=0.000 E(CDIH)=3.765 E(NCS )=0.000 E(NOE )=24.713 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 101 ------ stepsize= 0.0002 ----------------------- | Etotal =-16868.654 grad(E)=0.556 E(BOND)=556.873 E(ANGL)=231.772 | | E(DIHE)=2221.255 E(IMPR)=83.520 E(VDW )=1383.586 E(ELEC)=-21374.153 | | E(HARM)=0.000 E(CDIH)=3.799 E(NCS )=0.000 E(NOE )=24.694 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 102 ------ stepsize= 0.0001 ----------------------- | Etotal =-16868.814 grad(E)=0.725 E(BOND)=557.122 E(ANGL)=231.857 | | E(DIHE)=2221.252 E(IMPR)=83.511 E(VDW )=1384.317 E(ELEC)=-21375.382 | | E(HARM)=0.000 E(CDIH)=3.824 E(NCS )=0.000 E(NOE )=24.685 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 103 ------ stepsize= 0.0003 ----------------------- | Etotal =-16869.787 grad(E)=0.771 E(BOND)=557.133 E(ANGL)=231.581 | | E(DIHE)=2221.143 E(IMPR)=83.810 E(VDW )=1385.979 E(ELEC)=-21377.902 | | E(HARM)=0.000 E(CDIH)=3.792 E(NCS )=0.000 E(NOE )=24.678 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 104 ------ stepsize= 0.0000 ----------------------- | Etotal =-16869.787 grad(E)=0.764 E(BOND)=557.130 E(ANGL)=231.583 | | E(DIHE)=2221.144 E(IMPR)=83.802 E(VDW )=1385.963 E(ELEC)=-21377.879 | | E(HARM)=0.000 E(CDIH)=3.792 E(NCS )=0.000 E(NOE )=24.678 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 105 ------ stepsize= 0.0002 ----------------------- | Etotal =-16870.515 grad(E)=0.912 E(BOND)=556.861 E(ANGL)=231.322 | | E(DIHE)=2221.129 E(IMPR)=84.062 E(VDW )=1387.829 E(ELEC)=-21380.122 | | E(HARM)=0.000 E(CDIH)=3.725 E(NCS )=0.000 E(NOE )=24.679 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 106 ------ stepsize= 0.0000 ----------------------- | Etotal =-16870.565 grad(E)=0.712 E(BOND)=556.875 E(ANGL)=231.349 | | E(DIHE)=2221.131 E(IMPR)=83.888 E(VDW )=1387.449 E(ELEC)=-21379.671 | | E(HARM)=0.000 E(CDIH)=3.736 E(NCS )=0.000 E(NOE )=24.678 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 107 ------ stepsize= 0.0002 ----------------------- | Etotal =-16871.428 grad(E)=0.495 E(BOND)=556.527 E(ANGL)=231.148 | | E(DIHE)=2221.217 E(IMPR)=83.609 E(VDW )=1388.821 E(ELEC)=-21381.133 | | E(HARM)=0.000 E(CDIH)=3.707 E(NCS )=0.000 E(NOE )=24.676 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 108 ------ stepsize= 0.0001 ----------------------- | Etotal =-16871.499 grad(E)=0.627 E(BOND)=556.461 E(ANGL)=231.114 | | E(DIHE)=2221.254 E(IMPR)=83.638 E(VDW )=1389.349 E(ELEC)=-21381.688 | | E(HARM)=0.000 E(CDIH)=3.697 E(NCS )=0.000 E(NOE )=24.676 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 109 ------ stepsize= 0.0003 ----------------------- | Etotal =-16872.445 grad(E)=0.554 E(BOND)=556.328 E(ANGL)=230.955 | | E(DIHE)=2221.214 E(IMPR)=83.495 E(VDW )=1390.713 E(ELEC)=-21383.564 | | E(HARM)=0.000 E(CDIH)=3.749 E(NCS )=0.000 E(NOE )=24.665 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= 0.0001 ----------------------- | Etotal =-16872.543 grad(E)=0.748 E(BOND)=556.373 E(ANGL)=230.950 | | E(DIHE)=2221.198 E(IMPR)=83.563 E(VDW )=1391.322 E(ELEC)=-21384.388 | | E(HARM)=0.000 E(CDIH)=3.778 E(NCS )=0.000 E(NOE )=24.661 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 111 ------ stepsize= 0.0003 ----------------------- | Etotal =-16872.880 grad(E)=1.303 E(BOND)=556.658 E(ANGL)=231.056 | | E(DIHE)=2221.029 E(IMPR)=84.132 E(VDW )=1393.333 E(ELEC)=-21387.549 | | E(HARM)=0.000 E(CDIH)=3.801 E(NCS )=0.000 E(NOE )=24.660 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 112 ------ stepsize= -0.0001 ----------------------- | Etotal =-16873.166 grad(E)=0.717 E(BOND)=556.485 E(ANGL)=230.976 | | E(DIHE)=2221.095 E(IMPR)=83.588 E(VDW )=1392.515 E(ELEC)=-21386.275 | | E(HARM)=0.000 E(CDIH)=3.790 E(NCS )=0.000 E(NOE )=24.660 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 113 ------ stepsize= 0.0002 ----------------------- | Etotal =-16873.991 grad(E)=0.494 E(BOND)=556.577 E(ANGL)=231.005 | | E(DIHE)=2221.058 E(IMPR)=83.506 E(VDW )=1393.602 E(ELEC)=-21388.156 | | E(HARM)=0.000 E(CDIH)=3.757 E(NCS )=0.000 E(NOE )=24.660 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 114 ------ stepsize= 0.0001 ----------------------- | Etotal =-16874.188 grad(E)=0.680 E(BOND)=556.787 E(ANGL)=231.123 | | E(DIHE)=2221.032 E(IMPR)=83.623 E(VDW )=1394.467 E(ELEC)=-21389.627 | | E(HARM)=0.000 E(CDIH)=3.745 E(NCS )=0.000 E(NOE )=24.662 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 115 ------ stepsize= 0.0003 ----------------------- | Etotal =-16874.932 grad(E)=0.862 E(BOND)=557.123 E(ANGL)=231.137 | | E(DIHE)=2221.101 E(IMPR)=83.567 E(VDW )=1396.109 E(ELEC)=-21392.271 | | E(HARM)=0.000 E(CDIH)=3.677 E(NCS )=0.000 E(NOE )=24.625 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 116 ------ stepsize= 0.0000 ----------------------- | Etotal =-16874.960 grad(E)=0.715 E(BOND)=557.041 E(ANGL)=231.117 | | E(DIHE)=2221.089 E(IMPR)=83.480 E(VDW )=1395.843 E(ELEC)=-21391.848 | | E(HARM)=0.000 E(CDIH)=3.687 E(NCS )=0.000 E(NOE )=24.631 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 117 ------ stepsize= 0.0002 ----------------------- | Etotal =-16875.869 grad(E)=0.510 E(BOND)=557.263 E(ANGL)=230.927 | | E(DIHE)=2220.975 E(IMPR)=83.361 E(VDW )=1397.146 E(ELEC)=-21393.778 | | E(HARM)=0.000 E(CDIH)=3.660 E(NCS )=0.000 E(NOE )=24.577 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 118 ------ stepsize= 0.0000 ----------------------- | Etotal =-16875.899 grad(E)=0.600 E(BOND)=557.361 E(ANGL)=230.917 | | E(DIHE)=2220.952 E(IMPR)=83.408 E(VDW )=1397.433 E(ELEC)=-21394.196 | | E(HARM)=0.000 E(CDIH)=3.660 E(NCS )=0.000 E(NOE )=24.566 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 119 ------ stepsize= 0.0003 ----------------------- | Etotal =-16876.704 grad(E)=0.566 E(BOND)=557.294 E(ANGL)=230.809 | | E(DIHE)=2220.962 E(IMPR)=83.445 E(VDW )=1398.583 E(ELEC)=-21395.964 | | E(HARM)=0.000 E(CDIH)=3.628 E(NCS )=0.000 E(NOE )=24.538 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= 0.0001 ----------------------- | Etotal =-16876.744 grad(E)=0.705 E(BOND)=557.330 E(ANGL)=230.810 | | E(DIHE)=2220.968 E(IMPR)=83.541 E(VDW )=1398.909 E(ELEC)=-21396.458 | | E(HARM)=0.000 E(CDIH)=3.625 E(NCS )=0.000 E(NOE )=24.531 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 121 ------ stepsize= 0.0002 ----------------------- | Etotal =-16877.331 grad(E)=0.897 E(BOND)=557.423 E(ANGL)=231.231 | | E(DIHE)=2220.967 E(IMPR)=83.591 E(VDW )=1400.357 E(ELEC)=-21399.062 | | E(HARM)=0.000 E(CDIH)=3.636 E(NCS )=0.000 E(NOE )=24.526 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 122 ------ stepsize= -0.0001 ----------------------- | Etotal =-16877.392 grad(E)=0.666 E(BOND)=557.365 E(ANGL)=231.110 | | E(DIHE)=2220.966 E(IMPR)=83.448 E(VDW )=1400.014 E(ELEC)=-21398.452 | | E(HARM)=0.000 E(CDIH)=3.631 E(NCS )=0.000 E(NOE )=24.527 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 123 ------ stepsize= 0.0002 ----------------------- | Etotal =-16878.188 grad(E)=0.468 E(BOND)=557.377 E(ANGL)=231.576 | | E(DIHE)=2221.031 E(IMPR)=83.083 E(VDW )=1400.951 E(ELEC)=-21400.379 | | E(HARM)=0.000 E(CDIH)=3.637 E(NCS )=0.000 E(NOE )=24.537 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 124 ------ stepsize= 0.0001 ----------------------- | Etotal =-16878.319 grad(E)=0.633 E(BOND)=557.484 E(ANGL)=231.923 | | E(DIHE)=2221.076 E(IMPR)=83.018 E(VDW )=1401.523 E(ELEC)=-21401.536 | | E(HARM)=0.000 E(CDIH)=3.649 E(NCS )=0.000 E(NOE )=24.543 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0003 ----------------------- | Etotal =-16879.141 grad(E)=0.695 E(BOND)=557.606 E(ANGL)=232.117 | | E(DIHE)=2221.009 E(IMPR)=82.821 E(VDW )=1402.805 E(ELEC)=-21403.715 | | E(HARM)=0.000 E(CDIH)=3.671 E(NCS )=0.000 E(NOE )=24.545 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 126 ------ stepsize= 0.0000 ----------------------- | Etotal =-16879.141 grad(E)=0.684 E(BOND)=557.601 E(ANGL)=232.112 | | E(DIHE)=2221.010 E(IMPR)=82.817 E(VDW )=1402.786 E(ELEC)=-21403.683 | | E(HARM)=0.000 E(CDIH)=3.671 E(NCS )=0.000 E(NOE )=24.544 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 127 ------ stepsize= 0.0002 ----------------------- | Etotal =-16879.641 grad(E)=0.961 E(BOND)=557.619 E(ANGL)=231.822 | | E(DIHE)=2220.978 E(IMPR)=83.007 E(VDW )=1404.099 E(ELEC)=-21405.358 | | E(HARM)=0.000 E(CDIH)=3.664 E(NCS )=0.000 E(NOE )=24.527 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 128 ------ stepsize= -0.0001 ----------------------- | Etotal =-16879.732 grad(E)=0.664 E(BOND)=557.573 E(ANGL)=231.877 | | E(DIHE)=2220.986 E(IMPR)=82.799 E(VDW )=1403.726 E(ELEC)=-21404.888 | | E(HARM)=0.000 E(CDIH)=3.664 E(NCS )=0.000 E(NOE )=24.532 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 129 ------ stepsize= 0.0002 ----------------------- | Etotal =-16880.403 grad(E)=0.501 E(BOND)=557.474 E(ANGL)=231.539 | | E(DIHE)=2221.099 E(IMPR)=82.676 E(VDW )=1404.573 E(ELEC)=-21405.935 | | E(HARM)=0.000 E(CDIH)=3.662 E(NCS )=0.000 E(NOE )=24.509 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= 0.0000 ----------------------- | Etotal =-16880.431 grad(E)=0.604 E(BOND)=557.485 E(ANGL)=231.478 | | E(DIHE)=2221.129 E(IMPR)=82.718 E(VDW )=1404.788 E(ELEC)=-21406.196 | | E(HARM)=0.000 E(CDIH)=3.665 E(NCS )=0.000 E(NOE )=24.503 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 131 ------ stepsize= 0.0002 ----------------------- | Etotal =-16881.054 grad(E)=0.588 E(BOND)=557.549 E(ANGL)=231.353 | | E(DIHE)=2221.261 E(IMPR)=82.621 E(VDW )=1405.621 E(ELEC)=-21407.583 | | E(HARM)=0.000 E(CDIH)=3.654 E(NCS )=0.000 E(NOE )=24.470 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 132 ------ stepsize= 0.0000 ----------------------- | Etotal =-16881.059 grad(E)=0.641 E(BOND)=557.567 E(ANGL)=231.348 | | E(DIHE)=2221.274 E(IMPR)=82.645 E(VDW )=1405.701 E(ELEC)=-21407.715 | | E(HARM)=0.000 E(CDIH)=3.654 E(NCS )=0.000 E(NOE )=24.467 | | 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= 133 ------ stepsize= 0.0002 ----------------------- | Etotal =-16881.811 grad(E)=0.471 E(BOND)=557.923 E(ANGL)=231.237 | | E(DIHE)=2221.239 E(IMPR)=82.660 E(VDW )=1406.609 E(ELEC)=-21409.544 | | E(HARM)=0.000 E(CDIH)=3.640 E(NCS )=0.000 E(NOE )=24.425 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 134 ------ stepsize= 0.0001 ----------------------- | Etotal =-16881.840 grad(E)=0.564 E(BOND)=558.053 E(ANGL)=231.239 | | E(DIHE)=2221.233 E(IMPR)=82.733 E(VDW )=1406.833 E(ELEC)=-21409.988 | | E(HARM)=0.000 E(CDIH)=3.641 E(NCS )=0.000 E(NOE )=24.415 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 135 ------ stepsize= 0.0003 ----------------------- | Etotal =-16882.566 grad(E)=0.551 E(BOND)=558.313 E(ANGL)=230.900 | | E(DIHE)=2221.215 E(IMPR)=82.955 E(VDW )=1407.820 E(ELEC)=-21411.733 | | E(HARM)=0.000 E(CDIH)=3.594 E(NCS )=0.000 E(NOE )=24.370 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 136 ------ stepsize= 0.0001 ----------------------- | Etotal =-16882.595 grad(E)=0.674 E(BOND)=558.425 E(ANGL)=230.844 | | E(DIHE)=2221.212 E(IMPR)=83.074 E(VDW )=1408.068 E(ELEC)=-21412.164 | | E(HARM)=0.000 E(CDIH)=3.587 E(NCS )=0.000 E(NOE )=24.359 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 137 ------ stepsize= 0.0002 ----------------------- | Etotal =-16883.010 grad(E)=0.882 E(BOND)=558.569 E(ANGL)=230.668 | | E(DIHE)=2221.262 E(IMPR)=83.306 E(VDW )=1409.336 E(ELEC)=-21414.059 | | E(HARM)=0.000 E(CDIH)=3.607 E(NCS )=0.000 E(NOE )=24.301 | | E(COUP)=0.000 E(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 =-16883.116 grad(E)=0.574 E(BOND)=558.483 E(ANGL)=230.694 | | E(DIHE)=2221.245 E(IMPR)=83.079 E(VDW )=1408.939 E(ELEC)=-21413.472 | | E(HARM)=0.000 E(CDIH)=3.599 E(NCS )=0.000 E(NOE )=24.319 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0002 ----------------------- | Etotal =-16883.689 grad(E)=0.410 E(BOND)=558.266 E(ANGL)=230.692 | | E(DIHE)=2221.287 E(IMPR)=82.901 E(VDW )=1409.482 E(ELEC)=-21414.247 | | E(HARM)=0.000 E(CDIH)=3.640 E(NCS )=0.000 E(NOE )=24.290 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= 0.0002 ----------------------- | Etotal =-16883.873 grad(E)=0.588 E(BOND)=558.184 E(ANGL)=230.766 | | E(DIHE)=2221.332 E(IMPR)=82.866 E(VDW )=1410.017 E(ELEC)=-21414.996 | | E(HARM)=0.000 E(CDIH)=3.694 E(NCS )=0.000 E(NOE )=24.264 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 141 ------ stepsize= 0.0003 ----------------------- | Etotal =-16884.172 grad(E)=1.095 E(BOND)=558.363 E(ANGL)=230.999 | | E(DIHE)=2221.254 E(IMPR)=83.208 E(VDW )=1410.975 E(ELEC)=-21416.913 | | E(HARM)=0.000 E(CDIH)=3.713 E(NCS )=0.000 E(NOE )=24.229 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 142 ------ stepsize= -0.0001 ----------------------- | Etotal =-16884.345 grad(E)=0.645 E(BOND)=558.250 E(ANGL)=230.882 | | E(DIHE)=2221.282 E(IMPR)=82.877 E(VDW )=1410.610 E(ELEC)=-21416.192 | | E(HARM)=0.000 E(CDIH)=3.704 E(NCS )=0.000 E(NOE )=24.242 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 143 ------ stepsize= 0.0002 ----------------------- | Etotal =-16884.937 grad(E)=0.419 E(BOND)=558.478 E(ANGL)=231.008 | | E(DIHE)=2221.208 E(IMPR)=82.878 E(VDW )=1411.166 E(ELEC)=-21417.582 | | E(HARM)=0.000 E(CDIH)=3.676 E(NCS )=0.000 E(NOE )=24.231 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 144 ------ stepsize= 0.0001 ----------------------- | Etotal =-16884.978 grad(E)=0.514 E(BOND)=558.602 E(ANGL)=231.081 | | E(DIHE)=2221.184 E(IMPR)=82.952 E(VDW )=1411.359 E(ELEC)=-21418.056 | | E(HARM)=0.000 E(CDIH)=3.672 E(NCS )=0.000 E(NOE )=24.228 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 145 ------ stepsize= 0.0002 ----------------------- | Etotal =-16885.540 grad(E)=0.408 E(BOND)=558.558 E(ANGL)=231.115 | | E(DIHE)=2221.249 E(IMPR)=82.847 E(VDW )=1411.827 E(ELEC)=-21419.039 | | E(HARM)=0.000 E(CDIH)=3.669 E(NCS )=0.000 E(NOE )=24.234 | | 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= 146 ------ stepsize= 0.0001 ----------------------- | Etotal =-16885.640 grad(E)=0.581 E(BOND)=558.607 E(ANGL)=231.183 | | E(DIHE)=2221.295 E(IMPR)=82.900 E(VDW )=1412.129 E(ELEC)=-21419.662 | | E(HARM)=0.000 E(CDIH)=3.670 E(NCS )=0.000 E(NOE )=24.239 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 147 ------ stepsize= 0.0003 ----------------------- | Etotal =-16886.073 grad(E)=0.812 E(BOND)=558.328 E(ANGL)=231.083 | | E(DIHE)=2221.356 E(IMPR)=83.068 E(VDW )=1412.795 E(ELEC)=-21420.698 | | E(HARM)=0.000 E(CDIH)=3.728 E(NCS )=0.000 E(NOE )=24.265 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 148 ------ stepsize= -0.0001 ----------------------- | Etotal =-16886.132 grad(E)=0.585 E(BOND)=558.368 E(ANGL)=231.088 | | E(DIHE)=2221.340 E(IMPR)=82.916 E(VDW )=1412.622 E(ELEC)=-21420.434 | | E(HARM)=0.000 E(CDIH)=3.710 E(NCS )=0.000 E(NOE )=24.258 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 149 ------ stepsize= 0.0002 ----------------------- | Etotal =-16886.713 grad(E)=0.456 E(BOND)=558.061 E(ANGL)=230.952 | | E(DIHE)=2221.372 E(IMPR)=82.867 E(VDW )=1413.069 E(ELEC)=-21421.072 | | E(HARM)=0.000 E(CDIH)=3.748 E(NCS )=0.000 E(NOE )=24.290 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0000 ----------------------- | Etotal =-16886.733 grad(E)=0.541 E(BOND)=558.022 E(ANGL)=230.939 | | E(DIHE)=2221.380 E(IMPR)=82.914 E(VDW )=1413.170 E(ELEC)=-21421.212 | | E(HARM)=0.000 E(CDIH)=3.757 E(NCS )=0.000 E(NOE )=24.297 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 151 ------ stepsize= 0.0002 ----------------------- | Etotal =-16887.310 grad(E)=0.514 E(BOND)=558.078 E(ANGL)=230.821 | | E(DIHE)=2221.428 E(IMPR)=82.868 E(VDW )=1413.594 E(ELEC)=-21422.172 | | E(HARM)=0.000 E(CDIH)=3.730 E(NCS )=0.000 E(NOE )=24.342 | | 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= 152 ------ stepsize= 0.0000 ----------------------- | Etotal =-16887.317 grad(E)=0.574 E(BOND)=558.102 E(ANGL)=230.817 | | E(DIHE)=2221.434 E(IMPR)=82.896 E(VDW )=1413.648 E(ELEC)=-21422.290 | | E(HARM)=0.000 E(CDIH)=3.729 E(NCS )=0.000 E(NOE )=24.348 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 153 ------ stepsize= 0.0003 ----------------------- | Etotal =-16887.815 grad(E)=0.588 E(BOND)=558.412 E(ANGL)=230.952 | | E(DIHE)=2221.431 E(IMPR)=82.757 E(VDW )=1414.193 E(ELEC)=-21423.645 | | E(HARM)=0.000 E(CDIH)=3.694 E(NCS )=0.000 E(NOE )=24.390 | | 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= 154 ------ stepsize= 0.0000 ----------------------- | Etotal =-16887.826 grad(E)=0.507 E(BOND)=558.356 E(ANGL)=230.924 | | E(DIHE)=2221.431 E(IMPR)=82.730 E(VDW )=1414.122 E(ELEC)=-21423.471 | | E(HARM)=0.000 E(CDIH)=3.698 E(NCS )=0.000 E(NOE )=24.385 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 155 ------ stepsize= 0.0002 ----------------------- | Etotal =-16888.364 grad(E)=0.378 E(BOND)=558.405 E(ANGL)=230.976 | | E(DIHE)=2221.459 E(IMPR)=82.570 E(VDW )=1414.531 E(ELEC)=-21424.395 | | E(HARM)=0.000 E(CDIH)=3.697 E(NCS )=0.000 E(NOE )=24.392 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 156 ------ stepsize= 0.0001 ----------------------- | Etotal =-16888.436 grad(E)=0.511 E(BOND)=558.504 E(ANGL)=231.046 | | E(DIHE)=2221.477 E(IMPR)=82.565 E(VDW )=1414.750 E(ELEC)=-21424.876 | | E(HARM)=0.000 E(CDIH)=3.703 E(NCS )=0.000 E(NOE )=24.396 | | 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= 157 ------ stepsize= 0.0003 ----------------------- | Etotal =-16888.706 grad(E)=0.996 E(BOND)=558.430 E(ANGL)=230.852 | | E(DIHE)=2221.554 E(IMPR)=82.868 E(VDW )=1415.431 E(ELEC)=-21425.931 | | E(HARM)=0.000 E(CDIH)=3.703 E(NCS )=0.000 E(NOE )=24.387 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 158 ------ stepsize= -0.0001 ----------------------- | Etotal =-16888.828 grad(E)=0.613 E(BOND)=558.421 E(ANGL)=230.899 | | E(DIHE)=2221.525 E(IMPR)=82.607 E(VDW )=1415.184 E(ELEC)=-21425.554 | | E(HARM)=0.000 E(CDIH)=3.701 E(NCS )=0.000 E(NOE )=24.390 | | 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= 159 ------ stepsize= 0.0001 ----------------------- | Etotal =-16889.330 grad(E)=0.375 E(BOND)=558.340 E(ANGL)=230.714 | | E(DIHE)=2221.535 E(IMPR)=82.597 E(VDW )=1415.582 E(ELEC)=-21426.178 | | E(HARM)=0.000 E(CDIH)=3.703 E(NCS )=0.000 E(NOE )=24.377 | | 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= 160 ------ stepsize= 0.0001 ----------------------- | Etotal =-16889.374 grad(E)=0.459 E(BOND)=558.354 E(ANGL)=230.671 | | E(DIHE)=2221.540 E(IMPR)=82.662 E(VDW )=1415.741 E(ELEC)=-21426.421 | | E(HARM)=0.000 E(CDIH)=3.707 E(NCS )=0.000 E(NOE )=24.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 161 ------ stepsize= 0.0002 ----------------------- | Etotal =-16889.803 grad(E)=0.380 E(BOND)=558.378 E(ANGL)=230.679 | | E(DIHE)=2221.553 E(IMPR)=82.666 E(VDW )=1416.017 E(ELEC)=-21427.165 | | E(HARM)=0.000 E(CDIH)=3.718 E(NCS )=0.000 E(NOE )=24.348 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 162 ------ stepsize= 0.0001 ----------------------- | Etotal =-16889.886 grad(E)=0.554 E(BOND)=558.454 E(ANGL)=230.720 | | E(DIHE)=2221.564 E(IMPR)=82.765 E(VDW )=1416.206 E(ELEC)=-21427.662 | | E(HARM)=0.000 E(CDIH)=3.733 E(NCS )=0.000 E(NOE )=24.333 | | 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= 163 ------ stepsize= 0.0002 ----------------------- | Etotal =-16890.218 grad(E)=0.706 E(BOND)=558.773 E(ANGL)=230.889 | | E(DIHE)=2221.627 E(IMPR)=82.722 E(VDW )=1416.737 E(ELEC)=-21429.052 | | E(HARM)=0.000 E(CDIH)=3.800 E(NCS )=0.000 E(NOE )=24.287 | | 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= 164 ------ stepsize= -0.0001 ----------------------- | Etotal =-16890.264 grad(E)=0.501 E(BOND)=558.665 E(ANGL)=230.829 | | E(DIHE)=2221.610 E(IMPR)=82.645 E(VDW )=1416.597 E(ELEC)=-21428.691 | | E(HARM)=0.000 E(CDIH)=3.781 E(NCS )=0.000 E(NOE )=24.299 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 630517 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 165 ------ stepsize= 0.0002 ----------------------- | Etotal =-16890.690 grad(E)=0.358 E(BOND)=558.784 E(ANGL)=230.841 | | E(DIHE)=2221.574 E(IMPR)=82.527 E(VDW )=1416.993 E(ELEC)=-21429.500 | | E(HARM)=0.000 E(CDIH)=3.815 E(NCS )=0.000 E(NOE )=24.275 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 166 ------ stepsize= 0.0001 ----------------------- | Etotal =-16890.770 grad(E)=0.488 E(BOND)=558.917 E(ANGL)=230.884 | | E(DIHE)=2221.552 E(IMPR)=82.545 E(VDW )=1417.258 E(ELEC)=-21430.031 | | E(HARM)=0.000 E(CDIH)=3.844 E(NCS )=0.000 E(NOE )=24.260 | | 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= 167 ------ stepsize= 0.0003 ----------------------- | Etotal =-16891.265 grad(E)=0.496 E(BOND)=558.971 E(ANGL)=230.716 | | E(DIHE)=2221.525 E(IMPR)=82.512 E(VDW )=1417.830 E(ELEC)=-21430.934 | | E(HARM)=0.000 E(CDIH)=3.860 E(NCS )=0.000 E(NOE )=24.255 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 168 ------ stepsize= 0.0000 ----------------------- | Etotal =-16891.266 grad(E)=0.510 E(BOND)=558.976 E(ANGL)=230.713 | | E(DIHE)=2221.524 E(IMPR)=82.519 E(VDW )=1417.847 E(ELEC)=-21430.961 | | E(HARM)=0.000 E(CDIH)=3.860 E(NCS )=0.000 E(NOE )=24.255 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 169 ------ stepsize= 0.0003 ----------------------- | Etotal =-16891.650 grad(E)=0.644 E(BOND)=558.896 E(ANGL)=230.439 | | E(DIHE)=2221.386 E(IMPR)=82.667 E(VDW )=1418.366 E(ELEC)=-21431.511 | | E(HARM)=0.000 E(CDIH)=3.839 E(NCS )=0.000 E(NOE )=24.267 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 170 ------ stepsize= 0.0000 ----------------------- | Etotal =-16891.671 grad(E)=0.517 E(BOND)=558.892 E(ANGL)=230.476 | | E(DIHE)=2221.411 E(IMPR)=82.585 E(VDW )=1418.270 E(ELEC)=-21431.411 | | E(HARM)=0.000 E(CDIH)=3.841 E(NCS )=0.000 E(NOE )=24.265 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 171 ------ stepsize= 0.0002 ----------------------- | Etotal =-16892.078 grad(E)=0.514 E(BOND)=558.748 E(ANGL)=230.271 | | E(DIHE)=2221.327 E(IMPR)=82.611 E(VDW )=1418.692 E(ELEC)=-21431.833 | | E(HARM)=0.000 E(CDIH)=3.831 E(NCS )=0.000 E(NOE )=24.275 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 172 ------ stepsize= 0.0000 ----------------------- | Etotal =-16892.078 grad(E)=0.518 E(BOND)=558.748 E(ANGL)=230.271 | | E(DIHE)=2221.327 E(IMPR)=82.613 E(VDW )=1418.695 E(ELEC)=-21431.836 | | E(HARM)=0.000 E(CDIH)=3.831 E(NCS )=0.000 E(NOE )=24.275 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 173 ------ stepsize= 0.0002 ----------------------- | Etotal =-16892.428 grad(E)=0.561 E(BOND)=558.688 E(ANGL)=230.113 | | E(DIHE)=2221.373 E(IMPR)=82.617 E(VDW )=1419.084 E(ELEC)=-21432.417 | | E(HARM)=0.000 E(CDIH)=3.830 E(NCS )=0.000 E(NOE )=24.284 | | 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= 174 ------ stepsize= 0.0000 ----------------------- | Etotal =-16892.435 grad(E)=0.488 E(BOND)=558.686 E(ANGL)=230.126 | | E(DIHE)=2221.367 E(IMPR)=82.584 E(VDW )=1419.036 E(ELEC)=-21432.346 | | E(HARM)=0.000 E(CDIH)=3.829 E(NCS )=0.000 E(NOE )=24.283 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0002 ----------------------- | Etotal =-16892.863 grad(E)=0.344 E(BOND)=558.665 E(ANGL)=230.071 | | E(DIHE)=2221.392 E(IMPR)=82.521 E(VDW )=1419.292 E(ELEC)=-21432.939 | | E(HARM)=0.000 E(CDIH)=3.842 E(NCS )=0.000 E(NOE )=24.294 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 176 ------ stepsize= 0.0001 ----------------------- | Etotal =-16892.920 grad(E)=0.455 E(BOND)=558.701 E(ANGL)=230.074 | | E(DIHE)=2221.406 E(IMPR)=82.563 E(VDW )=1419.428 E(ELEC)=-21433.244 | | E(HARM)=0.000 E(CDIH)=3.853 E(NCS )=0.000 E(NOE )=24.300 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 177 ------ stepsize= 0.0003 ----------------------- | Etotal =-16893.325 grad(E)=0.518 E(BOND)=558.623 E(ANGL)=230.307 | | E(DIHE)=2221.406 E(IMPR)=82.573 E(VDW )=1419.690 E(ELEC)=-21434.074 | | E(HARM)=0.000 E(CDIH)=3.830 E(NCS )=0.000 E(NOE )=24.319 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 178 ------ stepsize= 0.0000 ----------------------- | Etotal =-16893.326 grad(E)=0.510 E(BOND)=558.622 E(ANGL)=230.302 | | E(DIHE)=2221.406 E(IMPR)=82.569 E(VDW )=1419.686 E(ELEC)=-21434.061 | | E(HARM)=0.000 E(CDIH)=3.831 E(NCS )=0.000 E(NOE )=24.318 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 179 ------ stepsize= 0.0002 ----------------------- | Etotal =-16893.626 grad(E)=0.550 E(BOND)=558.588 E(ANGL)=230.535 | | E(DIHE)=2221.466 E(IMPR)=82.394 E(VDW )=1419.905 E(ELEC)=-21434.646 | | E(HARM)=0.000 E(CDIH)=3.809 E(NCS )=0.000 E(NOE )=24.323 | | 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= 180 ------ stepsize= 0.0000 ----------------------- | Etotal =-16893.647 grad(E)=0.424 E(BOND)=558.578 E(ANGL)=230.477 | | E(DIHE)=2221.453 E(IMPR)=82.377 E(VDW )=1419.859 E(ELEC)=-21434.526 | | E(HARM)=0.000 E(CDIH)=3.813 E(NCS )=0.000 E(NOE )=24.322 | | 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= 181 ------ stepsize= 0.0002 ----------------------- | Etotal =-16893.978 grad(E)=0.298 E(BOND)=558.514 E(ANGL)=230.350 | | E(DIHE)=2221.479 E(IMPR)=82.290 E(VDW )=1419.974 E(ELEC)=-21434.684 | | E(HARM)=0.000 E(CDIH)=3.790 E(NCS )=0.000 E(NOE )=24.309 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 182 ------ stepsize= 0.0002 ----------------------- | Etotal =-16894.102 grad(E)=0.405 E(BOND)=558.534 E(ANGL)=230.265 | | E(DIHE)=2221.510 E(IMPR)=82.267 E(VDW )=1420.105 E(ELEC)=-21434.855 | | E(HARM)=0.000 E(CDIH)=3.777 E(NCS )=0.000 E(NOE )=24.295 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 183 ------ stepsize= 0.0004 ----------------------- | Etotal =-16894.395 grad(E)=0.662 E(BOND)=558.688 E(ANGL)=229.912 | | E(DIHE)=2221.704 E(IMPR)=82.448 E(VDW )=1420.402 E(ELEC)=-21435.612 | | E(HARM)=0.000 E(CDIH)=3.778 E(NCS )=0.000 E(NOE )=24.284 | | 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= 184 ------ stepsize= -0.0001 ----------------------- | Etotal =-16894.422 grad(E)=0.508 E(BOND)=558.633 E(ANGL)=229.979 | | E(DIHE)=2221.660 E(IMPR)=82.352 E(VDW )=1420.335 E(ELEC)=-21435.443 | | E(HARM)=0.000 E(CDIH)=3.777 E(NCS )=0.000 E(NOE )=24.286 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 185 ------ stepsize= 0.0002 ----------------------- | Etotal =-16894.770 grad(E)=0.399 E(BOND)=558.867 E(ANGL)=229.711 | | E(DIHE)=2221.781 E(IMPR)=82.368 E(VDW )=1420.524 E(ELEC)=-21436.101 | | E(HARM)=0.000 E(CDIH)=3.794 E(NCS )=0.000 E(NOE )=24.287 | | 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= 186 ------ stepsize= 0.0000 ----------------------- | Etotal =-16894.772 grad(E)=0.436 E(BOND)=558.898 E(ANGL)=229.690 | | E(DIHE)=2221.793 E(IMPR)=82.386 E(VDW )=1420.543 E(ELEC)=-21436.165 | | E(HARM)=0.000 E(CDIH)=3.796 E(NCS )=0.000 E(NOE )=24.287 | | 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= 187 ------ stepsize= 0.0002 ----------------------- | Etotal =-16895.098 grad(E)=0.362 E(BOND)=559.061 E(ANGL)=229.593 | | E(DIHE)=2221.798 E(IMPR)=82.306 E(VDW )=1420.672 E(ELEC)=-21436.614 | | E(HARM)=0.000 E(CDIH)=3.794 E(NCS )=0.000 E(NOE )=24.291 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 188 ------ stepsize= 0.0001 ----------------------- | Etotal =-16895.134 grad(E)=0.482 E(BOND)=559.164 E(ANGL)=229.566 | | E(DIHE)=2221.801 E(IMPR)=82.333 E(VDW )=1420.733 E(ELEC)=-21436.818 | | E(HARM)=0.000 E(CDIH)=3.794 E(NCS )=0.000 E(NOE )=24.293 | | 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= 189 ------ stepsize= 0.0002 ----------------------- | Etotal =-16895.424 grad(E)=0.527 E(BOND)=559.303 E(ANGL)=229.511 | | E(DIHE)=2221.806 E(IMPR)=82.298 E(VDW )=1420.878 E(ELEC)=-21437.306 | | E(HARM)=0.000 E(CDIH)=3.779 E(NCS )=0.000 E(NOE )=24.307 | | 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= 190 ------ stepsize= 0.0000 ----------------------- | Etotal =-16895.436 grad(E)=0.435 E(BOND)=559.268 E(ANGL)=229.513 | | E(DIHE)=2221.805 E(IMPR)=82.267 E(VDW )=1420.854 E(ELEC)=-21437.227 | | E(HARM)=0.000 E(CDIH)=3.781 E(NCS )=0.000 E(NOE )=24.304 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 191 ------ stepsize= 0.0002 ----------------------- | Etotal =-16895.743 grad(E)=0.343 E(BOND)=559.177 E(ANGL)=229.437 | | E(DIHE)=2221.832 E(IMPR)=82.204 E(VDW )=1420.947 E(ELEC)=-21437.431 | | E(HARM)=0.000 E(CDIH)=3.770 E(NCS )=0.000 E(NOE )=24.321 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 192 ------ stepsize= 0.0001 ----------------------- | Etotal =-16895.763 grad(E)=0.432 E(BOND)=559.168 E(ANGL)=229.424 | | E(DIHE)=2221.842 E(IMPR)=82.229 E(VDW )=1420.980 E(ELEC)=-21437.499 | | E(HARM)=0.000 E(CDIH)=3.767 E(NCS )=0.000 E(NOE )=24.327 | | 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= 193 ------ stepsize= 0.0002 ----------------------- | Etotal =-16896.041 grad(E)=0.490 E(BOND)=559.102 E(ANGL)=229.401 | | E(DIHE)=2221.909 E(IMPR)=82.123 E(VDW )=1421.118 E(ELEC)=-21437.815 | | E(HARM)=0.000 E(CDIH)=3.765 E(NCS )=0.000 E(NOE )=24.356 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 194 ------ stepsize= 0.0000 ----------------------- | Etotal =-16896.046 grad(E)=0.432 E(BOND)=559.101 E(ANGL)=229.399 | | E(DIHE)=2221.901 E(IMPR)=82.113 E(VDW )=1421.102 E(ELEC)=-21437.778 | | E(HARM)=0.000 E(CDIH)=3.765 E(NCS )=0.000 E(NOE )=24.352 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 195 ------ stepsize= 0.0002 ----------------------- | Etotal =-16896.380 grad(E)=0.326 E(BOND)=559.170 E(ANGL)=229.346 | | E(DIHE)=2221.974 E(IMPR)=81.980 E(VDW )=1421.224 E(ELEC)=-21438.212 | | E(HARM)=0.000 E(CDIH)=3.766 E(NCS )=0.000 E(NOE )=24.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 196 ------ stepsize= 0.0000 ----------------------- | Etotal =-16896.392 grad(E)=0.386 E(BOND)=559.202 E(ANGL)=229.345 | | E(DIHE)=2221.991 E(IMPR)=81.982 E(VDW )=1421.253 E(ELEC)=-21438.310 | | E(HARM)=0.000 E(CDIH)=3.767 E(NCS )=0.000 E(NOE )=24.377 | | 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= 197 ------ stepsize= 0.0003 ----------------------- | Etotal =-16896.741 grad(E)=0.304 E(BOND)=559.261 E(ANGL)=229.152 | | E(DIHE)=2221.990 E(IMPR)=82.020 E(VDW )=1421.355 E(ELEC)=-21438.642 | | E(HARM)=0.000 E(CDIH)=3.752 E(NCS )=0.000 E(NOE )=24.371 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 198 ------ stepsize= 0.0001 ----------------------- | Etotal =-16896.767 grad(E)=0.386 E(BOND)=559.317 E(ANGL)=229.104 | | E(DIHE)=2221.990 E(IMPR)=82.070 E(VDW )=1421.394 E(ELEC)=-21438.761 | | E(HARM)=0.000 E(CDIH)=3.749 E(NCS )=0.000 E(NOE )=24.370 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 199 ------ stepsize= 0.0004 ----------------------- | Etotal =-16896.937 grad(E)=0.738 E(BOND)=558.994 E(ANGL)=228.951 | | E(DIHE)=2221.959 E(IMPR)=82.296 E(VDW )=1421.614 E(ELEC)=-21438.812 | | E(HARM)=0.000 E(CDIH)=3.725 E(NCS )=0.000 E(NOE )=24.336 | | 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= 200 ------ stepsize= -0.0001 ----------------------- | Etotal =-16897.009 grad(E)=0.460 E(BOND)=559.084 E(ANGL)=228.988 | | E(DIHE)=2221.969 E(IMPR)=82.130 E(VDW )=1421.534 E(ELEC)=-21438.795 | | E(HARM)=0.000 E(CDIH)=3.732 E(NCS )=0.000 E(NOE )=24.348 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- 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. = 0.019, #(violat.> 0.5)= 0 of 1324 NOEs NOEPRI: RMS diff. class NIL = 0.019, #(viol.> 0.5)= 0 of 1324 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 0.000000E+00 (real) X-PLOR> print threshold=0.5 noe NOEPRI: RMS diff. = 0.019, #(violat.> 0.5)= 0 of 1324 NOEs NOEPRI: RMS diff. class NIL = 0.019, #(viol.> 0.5)= 0 of 1324 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 0.000000E+00 (real) X-PLOR> print threshold=0.4 noe NOEPRI: RMS diff. = 0.019, #(violat.> 0.4)= 0 of 1324 NOEs NOEPRI: RMS diff. class NIL = 0.019, #(viol.> 0.4)= 0 of 1324 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 0.000000E+00 (real) X-PLOR> print threshold=0.3 noe NOEPRI: RMS diff. = 0.019, #(violat.> 0.3)= 0 of 1324 NOEs NOEPRI: RMS diff. class NIL = 0.019, #(viol.> 0.3)= 0 of 1324 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 0.000000E+00 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 9 ========== set-i-atoms 5 GLY HA1 set-j-atoms 6 GLU HN R= 3.192 NOE= 0.00 (- 0.00/+ 2.99) Delta= -0.202 E(NOE)= 2.037 ========== spectrum 1 restraint 129 ========== set-i-atoms 36 PHE HN set-j-atoms 36 PHE HB2 R= 3.463 NOE= 0.00 (- 0.00/+ 3.21) Delta= -0.253 E(NOE)= 3.196 ========== spectrum 1 restraint 664 ========== set-i-atoms 70 PHE HN set-j-atoms 73 ASP HN R= 4.434 NOE= 0.00 (- 0.00/+ 4.23) Delta= -0.204 E(NOE)= 2.087 NOEPRI: RMS diff. = 0.019, #(violat.> 0.2)= 3 of 1324 NOEs NOEPRI: RMS diff. class NIL = 0.019, #(viol.> 0.2)= 3 of 1324 NOEs X-PLOR> evaluate ($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 9 ========== set-i-atoms 5 GLY HA1 set-j-atoms 6 GLU HN R= 3.192 NOE= 0.00 (- 0.00/+ 2.99) Delta= -0.202 E(NOE)= 2.037 ========== spectrum 1 restraint 47 ========== set-i-atoms 39 THR HB set-j-atoms 40 VAL HN R= 3.492 NOE= 0.00 (- 0.00/+ 3.36) Delta= -0.132 E(NOE)= 0.866 ========== spectrum 1 restraint 58 ========== set-i-atoms 43 LEU HB2 set-j-atoms 44 ASP HN R= 4.177 NOE= 0.00 (- 0.00/+ 4.07) Delta= -0.107 E(NOE)= 0.569 ========== spectrum 1 restraint 77 ========== set-i-atoms 56 LYS HB2 set-j-atoms 57 ARG HN R= 3.933 NOE= 0.00 (- 0.00/+ 3.79) Delta= -0.143 E(NOE)= 1.029 ========== spectrum 1 restraint 87 ========== set-i-atoms 66 GLY HA1 set-j-atoms 68 GLU HN R= 3.934 NOE= 0.00 (- 0.00/+ 3.83) Delta= -0.104 E(NOE)= 0.542 ========== spectrum 1 restraint 94 ========== set-i-atoms 71 VAL HB set-j-atoms 72 LYS HN R= 3.585 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.165 E(NOE)= 1.364 ========== spectrum 1 restraint 129 ========== set-i-atoms 36 PHE HN set-j-atoms 36 PHE HB2 R= 3.463 NOE= 0.00 (- 0.00/+ 3.21) Delta= -0.253 E(NOE)= 3.196 ========== spectrum 1 restraint 223 ========== set-i-atoms 53 ARG HB1 set-j-atoms 65 VAL HN R= 4.711 NOE= 0.00 (- 0.00/+ 4.57) Delta= -0.141 E(NOE)= 0.991 ========== spectrum 1 restraint 237 ========== set-i-atoms 33 PRO HD2 set-j-atoms 56 LYS HE1 R= 6.701 NOE= 0.00 (- 0.00/+ 6.60) Delta= -0.101 E(NOE)= 0.514 ========== spectrum 1 restraint 552 ========== set-i-atoms 14 ILE HN set-j-atoms 17 LYS HN R= 4.503 NOE= 0.00 (- 0.00/+ 4.35) Delta= -0.153 E(NOE)= 1.173 ========== spectrum 1 restraint 634 ========== set-i-atoms 56 LYS HB1 set-j-atoms 57 ARG HN R= 3.891 NOE= 0.00 (- 0.00/+ 3.79) Delta= -0.101 E(NOE)= 0.505 ========== spectrum 1 restraint 664 ========== set-i-atoms 70 PHE HN set-j-atoms 73 ASP HN R= 4.434 NOE= 0.00 (- 0.00/+ 4.23) Delta= -0.204 E(NOE)= 2.087 ========== spectrum 1 restraint 978 ========== set-i-atoms 14 ILE HN set-j-atoms 23 GLU HB1 23 GLU HB2 R= 6.394 NOE= 0.00 (- 0.00/+ 6.22) Delta= -0.174 E(NOE)= 1.520 NOEPRI: RMS diff. = 0.019, #(violat.> 0.1)= 13 of 1324 NOEs NOEPRI: RMS diff. class NIL = 0.019, #(viol.> 0.1)= 13 of 1324 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 13.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.191780E-01 (real) X-PLOR> X-PLOR> print threshold=$accept.cdih cdih Total number of dihedral angle restraints= 144 overall scale = 200.0000 Number of dihedral angle restraints= 144 Number of violations greater than 5.000: 0 RMS deviation= 0.652 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.652240 (real) X-PLOR> evaluate ($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 $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 5 C | 6 N ) 1.251 1.329 -0.078 1.514 250.000 ( 7 C | 8 N ) 1.276 1.329 -0.053 0.708 250.000 ( 29 CG | 29 ND2 ) 1.277 1.328 -0.051 0.658 250.000 ( 33 C | 34 N ) 1.276 1.329 -0.053 0.708 250.000 ( 36 N | 36 CA ) 1.392 1.458 -0.066 1.082 250.000 ( 40 CA | 40 CB ) 1.590 1.540 0.050 0.636 250.000 ( 56 CA | 56 C ) 1.471 1.525 -0.054 0.723 250.000 ( 56 C | 57 N ) 1.250 1.329 -0.079 1.552 250.000 ( 96 CA | 96 CB ) 1.592 1.540 0.052 0.685 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 9 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.189294E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 9.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 6 N | 6 CA | 6 C ) 105.767 111.140 -5.373 2.198 250.000 ( 14 HN | 14 N | 14 CA ) 113.513 119.237 -5.723 0.499 50.000 ( 13 C | 14 N | 14 HN ) 125.698 119.249 6.450 0.634 50.000 ( 36 CA | 36 CB | 36 HB2 ) 103.851 109.283 -5.432 0.449 50.000 ( 39 HB | 39 CB | 39 OG1 ) 114.193 108.693 5.500 0.461 50.000 ( 39 CB | 39 OG1 | 39 HG1 ) 103.632 109.500 -5.868 0.524 50.000 ( 43 CA | 43 CB | 43 HB2 ) 104.027 109.283 -5.256 0.421 50.000 ( 53 CA | 53 CB | 53 HB1 ) 114.585 109.283 5.301 0.428 50.000 ( 56 C | 57 N | 57 HN ) 114.178 119.249 -5.071 0.392 50.000 ( 66 N | 66 CA | 66 C ) 104.892 112.500 -7.608 4.407 250.000 ( 88 N | 88 CA | 88 CB ) 116.882 110.476 6.406 3.125 250.000 ( 89 HN | 89 N | 89 CA ) 113.358 119.237 -5.878 0.526 50.000 ( 89 N | 89 CA | 89 C ) 104.476 111.140 -6.663 3.381 250.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 13 RMS deviation= 1.090 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.09028 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 13.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 7 CA | 7 C | 8 N | 8 CA ) -174.537 180.000 -5.463 0.909 100.000 0 ( 11 CA | 11 C | 12 N | 12 CA ) 169.420 180.000 10.580 3.410 100.000 0 ( 25 CA | 25 C | 26 N | 26 CA ) -172.091 180.000 -7.909 1.905 100.000 0 ( 32 CA | 32 C | 33 N | 33 CA ) 170.235 180.000 9.765 2.905 100.000 0 ( 34 CA | 34 C | 35 N | 35 CA ) 172.128 180.000 7.872 1.888 100.000 0 ( 35 CA | 35 C | 36 N | 36 CA ) -171.490 180.000 -8.510 2.206 100.000 0 ( 36 CA | 36 C | 37 N | 37 CA ) 174.038 180.000 5.962 1.083 100.000 0 ( 39 CA | 39 C | 40 N | 40 CA ) -174.857 180.000 -5.143 0.806 100.000 0 ( 51 CA | 51 C | 52 N | 52 CA ) -174.388 180.000 -5.612 0.960 100.000 0 ( 59 CA | 59 C | 60 N | 60 CA ) -171.998 180.000 -8.002 1.951 100.000 0 ( 62 CA | 62 C | 63 N | 63 CA ) 172.808 180.000 7.192 1.576 100.000 0 ( 63 CA | 63 C | 64 N | 64 CA ) -172.963 180.000 -7.037 1.509 100.000 0 ( 65 CA | 65 C | 66 N | 66 CA ) -165.350 180.000 -14.650 6.537 100.000 0 ( 66 CA | 66 C | 67 N | 67 CA ) 169.012 180.000 10.988 3.678 100.000 0 ( 84 CA | 84 C | 85 N | 85 CA ) 174.076 180.000 5.924 1.069 100.000 0 ( 87 CA | 87 C | 88 N | 88 CA ) -167.235 180.000 -12.765 4.964 100.000 0 ( 88 CA | 88 C | 89 N | 89 CA ) -173.740 180.000 -6.260 1.194 100.000 0 ( 92 CA | 92 C | 93 N | 93 CA ) 174.355 180.000 5.645 0.971 100.000 0 ( 93 CA | 93 C | 94 N | 94 CA ) -173.944 180.000 -6.056 1.117 100.000 0 ( 94 CA | 94 C | 95 N | 95 CA ) 174.008 180.000 5.992 1.094 100.000 0 ( 100 CA | 100 C | 101 N | 101 CA ) -171.463 180.000 -8.537 2.220 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 21 RMS deviation= 1.548 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.54760 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 21.0000 (real) X-PLOR> X-PLOR> if ($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: 1677 atoms have been selected out of 4749 SELRPN> (not resname TIP* and not resname ANI) SELRPN: 1677 atoms have been selected out of 4749 CONS>end X-PLOR> X-PLOR>energy end NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 9397 exclusions, 4287 interactions(1-4) and 5110 GB exclusions NBONDS: found 179218 intra-atom interactions --------------- cycle= 1 -------------------------------------------------- | Etotal =-3461.755 grad(E)=2.594 E(BOND)=63.819 E(ANGL)=189.561 | | E(DIHE)=444.394 E(IMPR)=82.130 E(VDW )=-508.812 E(ELEC)=-3760.928 | | E(HARM)=0.000 E(CDIH)=3.732 E(NCS )=0.000 E(NOE )=24.348 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- 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: 1677 atoms have been selected out of 4749 ASSFIL: file /u/volkman/at1g16640/9valid/9d/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= 4749 current= 0 HEAP: maximum use= 2430821 current use= 822672 X-PLOR: total CPU time= 883.4300 s X-PLOR: entry time at 10:24:09 28-Dec-04 X-PLOR: exit time at 10:38:53 28-Dec-04